smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC/N=C(/CCCC/C(CCN(CC)C(C)=O)=N\CC)CCN(CC)C(C)=O 223516102 SPTTUPSZUUDPIA-MMUCEYJRSA-N 394.604 3.986 30 30 GHEC CCOC(=O)/C(C#N)=N/OC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 4322845 DMPMOQYQUYAIIX-RGVLZGJSSA-N 396.186 3.556 30 30 GHEC O=C(O)C#C[C@@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 725240446 GZOOVXCJZHTGMF-INIZCTEOSA-N 375.424 3.736 30 30 GHEC C[C@@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N 82155425 SRBJWIBAMIKCMV-LBPRGKRZSA-N 382.855 3.622 30 30 GHEC O=C1C(Cl)=C(N2CCN(CC=Cc3ccccc3)CC2)C(=O)c2ccccc21 2265272106 ZQHIIOYUWWNYQL-UHFFFAOYSA-N 392.886 3.847 30 30 GHEC N#Cc1ccc(/C=N/OC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1 1026454 RUCQPTTTXIZMKD-OPEKNORGSA-N 384.317 3.954 30 30 GHEC O=C(ON=C1CCS(=O)(=O)c2sccc21)c1ccccc1C(F)(F)F 254823237 ADFIWHZBXUHYCI-UHFFFAOYSA-N 389.376 3.505 30 30 GHEC Cc1ccccc1C(=O)ON=Cc1c(N2CCOCC2)n(C)c2ccccc12 254733192 RLVILEVPFWWDKZ-UHFFFAOYSA-N 377.444 3.514 30 30 GHEC CN(C)/C=N/c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)s1 4300451 LLCMFTYOPFBLFX-FRKPEAEDSA-N 390.321 3.797 30 30 GHEC COc1ccc(NC(=S)NC(=O)c2cncc(C#Cc3ccccc3)c2)cc1 1040170 YXWYDMHOJVAPQI-UHFFFAOYSA-N 387.464 3.617 30 30 GHEC Cc1nc(C(F)(F)F)c(C(=O)O/N=C(\N)c2cccc(C(F)(F)F)c2)s1 4394867 OWTJCCXJFUSKCR-UHFFFAOYSA-N 397.300 3.966 30 30 GHEC N/C(CSc1ccc(Cl)cc1)=N\S(=O)(=O)c1ccc(Cl)cc1 13110628 ARHUQTPRUKXVDG-UHFFFAOYSA-N 375.302 3.832 30 30 GHEC N#CCCSc1ccccc1N1C(=O)C[C@@H](Sc2ccccc2N)C1=O 95616614 JHMOVVUPVSSUMV-QGZVFWFLSA-N 383.498 3.699 30 30 GHEC Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2C(=O)ON=C2O)cc1 6069082 QBQLYIISSRXYKL-GOSISDBHSA-N 392.411 3.859 30 30 GHEC in-man COc1cc2c(cc1OC)[C@H](NC(=O)C(F)(F)F)C(=Cc1cccs1)C2=O 2265270079 NJNYFCQPOHNQFG-HNNXBMFYSA-N 397.374 3.765 30 30 GHEC N/C(=N\OC(=O)c1cccc(C(F)(F)F)n1)c1cccc(C(F)(F)F)c1 4394756 OVWRNNZZNGBHKZ-UHFFFAOYSA-N 377.244 3.597 30 30 GHEC C[C@H]1OB(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C 607717239 LHDCBNBJJCVZKZ-MRXNPFEDSA-N 392.113 3.562 30 30 GHEC COc1cc(/C=N/N=C/c2cc(Br)ccc2O)cc(OC)c1OC 2158904 OCOZKUWISOZGCR-LQGKIZFRSA-N 393.237 3.634 30 30 GHEC O=C(ON=C1CCS(=O)(=O)c2sccc21)c1cccc(C(F)(F)F)c1 254715790 SXANBNCJUSEQMH-UHFFFAOYSA-N 389.376 3.505 30 30 GHEC CN(C(=O)CSc1nc(O)c(C#N)c(C2CCCCC2)n1)c1ccccc1 1043296 QFBAMFHJGNSFPX-UHFFFAOYSA-N 382.489 3.857 30 30 GHEC O=C(CC=NOCc1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1 253915960 KWEBIGGBKUVPKA-UHFFFAOYSA-N 392.209 3.889 30 30 GHEC CN1c2ccsc2C(=NNc2ccc(Cl)c(Cl)c2)CS1(=O)=O 2265276439 VVJBYHSTNSKTHW-UHFFFAOYSA-N 376.290 3.651 30 30 GHEC CN(C)/C=N/c1nnc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])s1 4300306 BCWBVHGBHGKHDZ-OMCISZLKSA-N 377.373 3.838 30 30 GHEC Cc1cc(C(=O)ONC(=O)c2ccco2)nn1-c1cc(Cl)ccc1Cl 1042671 FPNIHAXHQPOBQR-UHFFFAOYSA-N 380.187 3.582 30 30 GHEC COCc1c(S[C@@](C)(S)c2cnc(C)c(O)c2COC)cnc(C)c1O 585138945 PSEYEAHTOOEKSI-GOSISDBHSA-N 396.534 3.692 30 30 GHEC C=CCn1c(=S)sc2c(Sc3nnc(-c4ccncc4)n3C)ncnc21 4335096 XNJRASAIJIKMNQ-UHFFFAOYSA-N 399.530 3.750 30 30 GHEC Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)n3c(=O)c4ccccc4c(=O)n32)cc1 44138294 VKWWXBGERFIJQD-OAQYLSRUSA-N 386.451 3.675 30 30 GHEC CC(=O)c1ccc(C#N)c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)n1 1032005 SHBWAHOXSIWEDX-UHFFFAOYSA-N 379.363 3.905 30 30 GHEC Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)n3c(=O)c4ccccc4c(=O)n32)cc1 44138296 VKWWXBGERFIJQD-NRFANRHFSA-N 386.451 3.675 30 30 GHEC CCCCCCCCCCCC(=O)N(C)CC(=O)OCc1cc(=O)c(O)co1 111911941 MMHPAYMHNWFIQL-UHFFFAOYSA-N 395.496 3.768 30 30 GHEC COC(=O)c1cc(C#N)c(SCc2ccc(Cl)cc2)nc1C(OC)OC 1031798 RHOIMMBIBFTZGK-UHFFFAOYSA-N 392.864 3.977 30 30 GHEC CC(C)C(=O)O/N=C(\N)c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1 15924149 OGYPZLULMFYLRW-UHFFFAOYSA-N 377.784 3.860 30 30 GHEC COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)CCC(C)(C)O2 1032103 UQFRGSABXZYFRH-FQEVSTJZSA-N 381.472 3.931 30 30 GHEC C/C(=N\NC(N)=S)c1sc(-c2ncc(C(F)(F)F)cc2Cl)nc1C 4394750 AXMQSAAQHKEJJU-AERZKKPOSA-N 393.847 3.743 30 30 GHEC O=S(=O)(/N=C/c1ccccc1O)c1ccc(/N=C/c2ccccc2O)cc1 1045234 FFNGRBGLGLRNOC-JFMUQQRKSA-N 380.425 3.656 30 30 GHEC Cn1ccc2cc(N3Cc4ccc(B5OC(C)(C)C(C)(C)O5)cc4C3=O)ccc21 202632523 ZGXLNMYQLVNIGW-UHFFFAOYSA-N 388.276 3.638 30 30 GHEC COc1ccc(/N=C2\SCC(=O)N2CCc2ccc(OC)c(OC)c2)cc1 18119433 ONSBTJOSCNLELB-MRCUWXFGSA-N 386.473 3.518 30 30 GHEC COC(=O)C/C(=N/Nc1c(Cl)cc(C(F)(F)F)cc1Cl)C(=O)OC 4390360 YIYLVHRZROCQSZ-OCKHKDLRSA-N 387.141 3.516 30 30 GHEC C#CC(C)(C)NS(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 1036304 SFUDXFDOCOJYAV-UHFFFAOYSA-N 394.836 3.731 30 30 GHEC Cc1ccc(NC(=O)N=S2CCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2)cc1 36048371 UQCSFHJIUDSOBN-UHFFFAOYSA-N 397.460 3.629 30 30 GHEC CC(C)(C)CNC(=S)N/N=C/c1cc(Cl)cc(Br)c1O 4300016 LPXZDDJURYESDF-UBKPWBPPSA-N 378.723 3.652 30 30 GHEC CCCCCCCC(=O)NCCCC[C@H](NC(=O)CCCCCCC)C(N)=O 103823218 OLUQGPLKKJRACF-IBGZPJMESA-N 397.604 3.964 30 30 GHEC CCOC(=O)c1ccc(N2CCOCC2)c(/N=C/c2cc(Cl)ccc2O)c1 1037229 CYKZPCKPRZTJRC-LPYMAVHISA-N 388.851 3.810 30 30 GHEC N#CCCN(Cc1cccs1)S(=O)(=O)c1ccc(-c2ccccn2)s1 4307741 ZXFAGCTZCBHCCJ-UHFFFAOYSA-N 389.527 3.976 30 30 GHEC COC(=O)/C=C1\S/C(=N\c2ccccn2)N(c2cccc(SC)c2)C1=O 20413215 AGXGPIHVTCYYJU-FHHIBPLSSA-N 385.470 3.628 30 30 GHEC COC(=O)c1cnc(N/N=C\c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F 33382136 ACXFYALWJXCBQG-OUBWWKSTSA-N 392.259 3.747 30 30 GHEC C#CC(CC)(CC)NC(=O)NCCCCCCNC(=O)NC(C#C)(CC)CC 4323563 HUFSLRTYCTZKDP-UHFFFAOYSA-N 390.572 3.529 30 30 GHEC COc1ccc(Oc2ccc(/C(N)=N/OC(=O)C(C)(C)C)cc2[N+](=O)[O-])cc1 4394419 SMMXPTVGZFJSLJ-UHFFFAOYSA-N 387.392 3.605 30 30 GHEC CCCCCCCCCCCCOCCCN(CCO)CCOCCO 111896997 KKUDUPMJXGXXKK-UHFFFAOYSA-N 375.594 3.617 30 30 GHEC COc1ccc(OC/C(N)=N/C(=S)Nc2cccc(C(F)(F)F)c2)cc1 3129687 FEZJYLFVAWORCN-UHFFFAOYSA-N 383.395 3.847 30 30 GHEC CC(=O)/C(=C\N=[S@@](C)(=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 13466274 JMBUBTKFENYUNO-JYFCICGUSA-N 397.905 3.701 30 30 GHEC CN(C)C=CC(=O)c1ccc(N2CCN(c3cccc(Cl)c3)CC2)s1 2265279290 GCGNQFIHPVATLG-UHFFFAOYSA-N 375.925 3.986 30 30 GHEC CCCCCCCCC/C=C/C[C@H](CC1=NCCO1)C1=NC(CO)(CO)CO1 142067036 ZPNAVLREONOBPG-GNISGLHKSA-N 394.556 3.661 30 30 GHEC CCN(c1ccc(/N=C2\C=C(C(=O)NC)C(=O)c3ccccc32)cc1)C(C)C 55167567 KYERSSZDQCEYSS-NJNXFGOHSA-N 375.472 3.911 30 30 GHEC CCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)O 95794047 SBSKZXOUCHIBBW-UHFFFAOYSA-N 398.562 3.777 30 30 GHEC Cc1ccc(NS(C)(=O)=O)cc1/N=C/c1cc(Br)ccc1O 1026888 ZWVXXBAMKXWGHC-RQZCQDPDSA-N 383.267 3.585 30 30 GHEC Cc1noc(C)c1C(=O)O/N=C(\N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 4390475 YNXSJDURFHYWTN-UHFFFAOYSA-N 395.259 3.806 30 30 GHEC COc1ccc(/C(C)=N/OC(=O)c2ccc([N+](=O)[O-])cc2)cc1CN1CCCC1 12339737 AJLBMOHRWZUQIT-PXLXIMEGSA-N 397.431 3.780 30 30 GHEC COc1ccc(/C=N/n2cnc3c(sc(=S)n3-c3ccccc3)c2=O)cc1 1034565 DPMGIKOJHXBZMW-SRZZPIQSSA-N 394.481 3.869 30 30 GHEC Cc1c(N[C@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@@H](C)O)ccc(C#N)c1Cl 207677417 XMBUPPIEVAFYHO-XIKOKIGWSA-N 393.834 3.976 30 30 GHEC C/C(=N\NC(=S)NC(C)(C)C)c1ccc(Oc2ncc([N+](=O)[O-])s2)cc1 4710199 ZKVJELYLZCYLFY-VXLYETTFSA-N 393.494 3.830 30 30 GHEC Cc1ccc(C(=O)ON=Cc2c(N3CCOCC3)n(C)c3ccccc23)cc1 254734678 TWWILJHCLWPXSB-UHFFFAOYSA-N 377.444 3.514 30 30 GHEC FC(F)(F)Oc1ccc(/C=N/CCNc2nccc(C(F)(F)F)n2)cc1 3467522 JPQPVICWIHXBQW-LSFURLLWSA-N 378.276 3.925 30 30 GHEC CCCCCCCCCC(=O)O[C@H](C)[C@@](Br)([C@H](C)O)[N+](=O)[O-] 267326331 JLPOMTDHZCNARV-GZBFAFLISA-N 382.295 3.808 30 30 GHEC CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]34O[C@@H]4C[C@@]21C 267329380 UHRIXJLDCNOZKI-RJJCNJEVSA-N 386.488 3.541 30 30 GHEC O=C(C[C@H]1S/C(=N\c2c(F)cccc2F)NC1=O)Nc1ccc(Cl)cc1 1045669 VUCPPHWCQVGVIM-CYBMUJFWSA-N 395.818 3.866 30 30 GHEC CC(=Nc1cc(C)cc(C)c1)N(C)CCNS(=O)(=O)c1ccc(Cl)cc1 254501203 PBFNOSDIIXWECH-UHFFFAOYSA-N 393.940 3.917 30 30 GHEC CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1 1048066 FQKUWZHGRLIHBM-UHFFFAOYSA-N 399.516 3.816 30 30 GHEC CCCCCCCCCC(=O)O[C@H](C)[C@](Br)([C@H](C)O)[N+](=O)[O-] 267326330 JLPOMTDHZCNARV-GUTXKFCHSA-N 382.295 3.808 30 30 GHEC CCOC(=O)c1ccc2nc(N/C=N/OC(=O)c3cccs3)sc2c1 3129213 VUTIJNLICDRZMO-UHFFFAOYSA-N 375.431 3.747 30 30 GHEC O=S(=O)(N/N=C/c1ccccc1Cl)c1ccc(-c2ccccn2)s1 1038144 JYBGIZKTIGFCIB-YBFXNURJSA-N 377.878 3.776 30 30 GHEC CNC(=S)N/N=C/c1c(Sc2ccc(Cl)cc2)nc2sccn12 1035795 PVQLCPXPTCDFQA-CAOOACKPSA-N 381.939 3.628 30 30 GHEC Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2C(=O)ON=C2O)cc1 84462508 QBQLYIISSRXYKL-SFHVURJKSA-N 392.411 3.859 30 30 GHEC in-man CCCCCCCCCCCCCCCC(=O)NCCNCCNCCN 103829900 VHZCVFYXWVNUHI-UHFFFAOYSA-N 384.653 3.722 30 30 GHEC Cc1oc2c(F)c(F)c(F)c(F)c2c1S(=O)(=O)Oc1ccc(C#N)cc1 2144471 PYEVWKJGKXHXEM-UHFFFAOYSA-N 385.294 3.937 30 30 GHEC COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)CCC(C)(C)O2 1032100 UQFRGSABXZYFRH-HXUWFJFHSA-N 381.472 3.931 30 30 GHEC O=C(NC(=S)N1CCc2ccccc21)c1cncc(C#Cc2ccccc2)c1 1040171 ATGDVLZIMVZXBD-UHFFFAOYSA-N 383.476 3.559 30 30 GHEC N/C(=N/OC(=O)Nc1ccc(Cl)cc1Cl)[C@@H]1COc2ccccc2O1 13466374 UQOGTXBGQDHFMY-AWEZNQCLSA-N 382.203 3.654 30 30 GHEC O=C(Oc1ccccc1/C=N/N=C1\SCC(=O)N1c1cccc(F)c1)C1CC1 1044757 GZHIOFRMPHKICN-JOVIJJHYSA-N 397.431 3.611 30 30 GHEC N#Cc1nc(O)n(-c2cccc(C(F)(F)F)c2)c(=N)c1N=Cc1ccsc1 254907573 KNLPPOQTRJRHBE-UHFFFAOYSA-N 389.362 3.760 30 30 GHEC CCCCCCCC(=O)NCCCC[C@@H](NC(=O)CCCCCCC)C(N)=O 103823219 OLUQGPLKKJRACF-LJQANCHMSA-N 397.604 3.964 30 30 GHEC COc1cc(OC)c(OC)cc1/C=N/NC(=S)N[C@@H]1C[C@H](C)CC(C)(C)C1 4371665 WRDWBLKKXORXOX-AYERNOBWSA-N 393.553 3.725 30 30 GHEC O=C1Nc2ccccc2/C1=N\Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1 17175270 FUTZGEOFNLCAFW-UHFFFAOYSA-N 392.422 3.974 30 30 GHEC CCCCCCCCCCCOCCOCCOCCOCCOCCO 58538366 CKWBDGZSZXLHRJ-UHFFFAOYSA-N 392.577 3.593 30 30 GHEC Cc1sc2c(c1C)C(=O)/C(=C\Nc1ccc(Cl)cc1)S(=O)(=O)N2C 13466191 BUOGUOJYOIYIDL-MDWZMJQESA-N 382.894 3.934 30 30 GHEC CCCN(CCC)S(=O)(=O)c1ccc(C(=O)ON=C2CCCCC2)cc1 1048091 ITEARENVTDRZJU-UHFFFAOYSA-N 380.510 3.974 30 30 GHEC CC(C)(C)/C(N)=N/S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 20421135 KHGCGAOSKNUNPJ-UHFFFAOYSA-N 376.322 3.816 30 30 GHEC CCCCCCCCCCCCOCCOCCCN(CCO)CCO 111906558 XITWNPISXBICLI-UHFFFAOYSA-N 375.594 3.617 30 30 GHEC O=C(C[C@@H]1S/C(=N\c2c(F)cccc2F)NC1=O)Nc1ccc(Cl)cc1 1045671 VUCPPHWCQVGVIM-ZDUSSCGKSA-N 395.818 3.866 30 30 GHEC N/C(=N\OC(=O)c1sc2ccccc2c1Cl)c1cccc([N+](=O)[O-])c1 4299888 YJYILZAJZQHRMW-UHFFFAOYSA-N 375.793 3.940 30 30 GHEC O=C(NC(Nc1cccc(F)c1)(C(F)(F)F)C(F)(F)F)c1cccnc1 3103510 CNLAUIYALSYTRN-UHFFFAOYSA-N 381.251 3.884 30 30 GHEC C=C1C(=O)C[C@H]2C[C@@H]3O[C@@]3(C)CC[C@@H]3O[C@@]3(C)C[C@@H](OC(C)=O)[C@H]1C2(C)C 38358459 HNPAHGHFONBTLV-KSJQNFQUSA-N 376.493 3.595 30 30 GHEC investigational C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1cc(-c2ccccc2)no1 4710142 WQNDHXINOVHPEU-XDHOZWIPSA-N 375.837 3.698 30 30 GHEC COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c[nH]nc1-c1cccs1 1032516 UONKPWVDWQNDTI-KRWDZBQOSA-N 397.500 3.915 30 30 GHEC COc1cc(OC)c(OC)cc1/C=N/NC(=S)N[C@H]1C[C@@H](C)CC(C)(C)C1 4371661 WRDWBLKKXORXOX-CJYAATHLSA-N 393.553 3.725 30 30 GHEC N/C(=N\S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 13110631 MRLJNOVOXJRVDJ-UHFFFAOYSA-N 396.312 3.818 30 30 GHEC CCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N\O 13464238 HVACVAMWXKGBDA-HTXNQAPBSA-N 385.332 3.667 30 30 GHEC Cc1cccc(C)c1NC(=O)C[N+](C)(C)[C@H](C)C(=O)Nc1c(C)cccc1C 2038041 CDUXEPFCRIVUQS-LJQANCHMSA-O 382.528 3.962 30 30 GHEC Cc1ccc(S(=O)(=O)/C(=N/Nc2cc(Cl)cc(Cl)c2)[N+](=O)[O-])cc1 4394407 ALXWXYOBKOGJHO-NBVRZTHBSA-N 388.232 3.735 30 30 GHEC CSc1c(C#N)c(N)nc2sc(C(=O)c3ccc(F)c(F)c3)c(N)c12 20458733 YCKONSHAMVBBAI-UHFFFAOYSA-N 376.413 3.563 30 30 GHEC O=S(=O)(N/N=C/c1ccc(Cl)cc1)c1ccc(-c2ccccn2)s1 1038142 HWSDLZCLVHPENZ-YBFXNURJSA-N 377.878 3.776 30 30 GHEC Cc1cc(C)c2c(n1)sc1c(=O)n(/N=C/c3ccc4c(c3)OCO4)c(C)nc12 1036377 QHIJPRRKKFAACQ-ODCIPOBUSA-N 392.440 3.542 30 30 GHEC N/C(CSc1ccc(Cl)cc1)=N\S(=O)(=O)c1ccc(F)c(Cl)c1 20413247 FBKPNOUKBSIXDR-UHFFFAOYSA-N 393.292 3.971 30 30 GHEC CCCc1c(C(=O)O/N=C(\N)c2ccc(Cl)cc2)cnn1-c1ccccc1 4324015 QFJXHLALUKGKGN-UHFFFAOYSA-N 382.851 3.956 30 30 GHEC COc1ccc(/C(=N\O)C2CCN(C(=O)OCc3ccccc3)CC2)c(O)c1 65743261 OMXRTLYHQCREKX-XDOYNYLZSA-N 384.432 3.628 30 30 GHEC in-vitro Cc1ccc(S(=O)(=O)OC[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)cc1 34290470 XGEQEGQNAGVHDE-GOSISDBHSA-N 391.489 3.966 30 30 GHEC CCCS(=O)(=O)/C(C#N)=N/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1037532 VCICTSQJDSMSKR-SSDVNMTOSA-N 387.305 3.798 30 30 GHEC N/C(=N\O)c1ccc(Oc2ccc(C3SCCS3)cc2)c([N+](=O)[O-])c1 4393687 MZNCDCKMCIGMHT-UHFFFAOYSA-N 377.447 3.960 30 30 GHEC COc1cc(OC)c(OC)cc1/C=N/NC(=S)N[C@H]1C[C@H](C)CC(C)(C)C1 1041489 WRDWBLKKXORXOX-ZTFCJMINSA-N 393.553 3.725 30 30 GHEC Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(B2OC(C)(C)C(C)(C)O2)c1 202870212 NAOFLFFIGTWCPY-UHFFFAOYSA-N 379.191 3.847 30 30 GHEC COc1cc(C(=O)O/N=C/c2ccccc2OC(F)(F)F)cc(OC)c1OC 1039491 JHONBVHFQGSPBN-LSHDLFTRSA-N 399.321 3.802 30 30 GHEC O=C(O)C#C[C@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 725240447 GZOOVXCJZHTGMF-MRXNPFEDSA-N 375.424 3.736 30 30 GHEC Cc1ccc(NC(=S)N2CCCN(c3ccc(C#N)cn3)CC2)cc1Cl 20230471 WSXGHFYYLBYLFI-UHFFFAOYSA-N 385.924 3.824 30 30 GHEC N#CCCSc1ccccc1N1C(=O)C[C@H](Sc2ccccc2N)C1=O 3119349 JHMOVVUPVSSUMV-KRWDZBQOSA-N 383.498 3.699 30 30 GHEC CC1(C)CC(=O)C2=C(C1)Nc1nc(=S)[nH]c(O)c1[C@H]2c1ccc([N+](=O)[O-])cc1 4334930 NIUONLSOPSMFIL-ZDUSSCGKSA-N 398.444 3.954 30 30 GHEC Cc1onc(-c2cccc([N+](=O)[O-])c2)c1C(=O)O/N=C(\C#N)c1ccccc1 1042502 HPHGOSZNUWORJK-LTGZKZEYSA-N 376.328 3.643 30 30 GHEC CCCCOc1ccc(C=Nc2c(C#N)nc(O)n(-c3ccccc3)c2=N)cc1 254579009 LLMPDSZHPZBTER-UHFFFAOYSA-N 387.443 3.859 30 30 GHEC N#CCCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 111893089 DUZMRELVADTXFL-FMQUCBEESA-N 384.352 3.631 30 30 GHEC CCOC(=O)CN(C(=O)CSc1nc(C)cc(C)c1C#N)c1ccccc1C 4335530 CFMUXTGCKSEQMG-UHFFFAOYSA-N 397.500 3.567 30 30 GHEC COC(=O)c1sc(S(C)(=O)=O)c(C#N)c1-c1cc(C(C)(C)C)oc1C 1046806 SFAYTBVIXDAUKA-UHFFFAOYSA-N 381.475 3.676 30 30 GHEC COC(=O)CC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C)cc1 4299631 XQEVJUXKDSDTCU-CYVLTUHYSA-N 386.364 3.581 30 30 GHEC CCOC(=O)c1cc(C#N)c(Sc2nc(C(C)(C)C)n[nH]2)nc1C(F)(F)F 3129616 VSFCNOQOGMIDDT-UHFFFAOYSA-N 399.398 3.716 30 30 GHEC Cc1cccc(C(=O)ON=Cc2c(N3CCOCC3)n(C)c3ccccc23)c1 254290069 UPKNMIKLTDWZAX-UHFFFAOYSA-N 377.444 3.514 30 30 GHEC CC(=O)NC(Nc1ccc(OC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F 3138052 AZMWAZBQGRZDHM-UHFFFAOYSA-N 384.198 3.954 30 30 GHEC O=C1CCCC(=O)C1=NNc1cc(C(F)(F)F)ccc1OCC(F)(F)F 4390300 DBMINRRWZGUOKN-UHFFFAOYSA-N 382.260 3.737 30 30 GHEC Cc1onc(-c2c(F)cccc2Cl)c1C(=O)ONC(=O)Cc1ccccc1 1048681 DBUKZGCTNJNCKD-UHFFFAOYSA-N 388.782 3.873 30 30 GHEC COc1ccc(Br)cc1/C=N/Nc1nccc(C(F)(F)F)n1 4324203 OMPVPKZNQPFJDQ-FBCYGCLPSA-N 375.148 3.713 30 30 GHEC N#CCCN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccccn2)s1 4307740 YKFXNNKADLDFGT-UHFFFAOYSA-N 383.498 3.915 30 30 GHEC CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]34O[C@@H]4C[C@@]21C 38652123 UHRIXJLDCNOZKI-WBIUVFFSSA-N 386.488 3.541 30 30 GHEC CC1(C)CC(=O)C2=C(C1)Nc1nc(=S)[nH]c(O)c1[C@@H]2c1ccc([N+](=O)[O-])cc1 4334931 NIUONLSOPSMFIL-CYBMUJFWSA-N 398.444 3.954 30 30 GHEC COCc1c(S[C@](C)(S)c2cnc(C)c(O)c2COC)cnc(C)c1O 585138946 PSEYEAHTOOEKSI-SFHVURJKSA-N 396.534 3.692 30 30 GHEC COc1cc(OC)c(OC)cc1/C=N/NC(=S)N[C@@H]1C[C@@H](C)CC(C)(C)C1 4371664 WRDWBLKKXORXOX-CSZJIZTBSA-N 393.553 3.725 30 30 GHEC CCOC(=O)c1nnn2c1nc(N/N=C/c1ccc(Cl)cc1)c1ccccc12 4335066 DWKIQXVAGCCVIJ-SRZZPIQSSA-N 394.822 3.554 30 30 GHEC N/C(CSc1ncccc1C(F)(F)F)=N\OC(=O)c1ccc(Cl)cc1 4365344 KCTOBRSFFFZWRM-UHFFFAOYSA-N 389.786 3.975 30 30 GHEC COc1ccc(Br)c(C(=O)/C(C#N)=N/Nc2ccc(F)cc2)c1 1048658 XVGJIRVKTYJYEW-RCCKNPSSSA-N 376.185 3.771 30 30 GHEC C=C[C@@](O)(C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)CCCC 4214640 TWCQWABAGCMHLL-GMRXABFDSA-N 392.536 3.896 30 30 GHEC in-man COc1c(Br)csc1C(=O)O/N=C(\N)c1ccc(Cl)cc1 4324075 LEWUMDZLGDQVQT-UHFFFAOYSA-N 389.658 3.650 30 30 GHEC COC(=O)c1cnn(-c2ccccc2)c1/C=N/OC(=O)c1ccc(Cl)cc1 1031940 QENXXJCAXJJFCQ-WSDLNYQXSA-N 383.791 3.503 30 30 GHEC COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(OC)cc2)c1C=NO 254443757 SQYBJOUCZYSCCG-UHFFFAOYSA-N 383.429 3.627 30 30 GHEC COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c[nH]nc1-c1ccccc1 1032632 YWNJWLOIDQSZBB-LJQANCHMSA-N 391.471 3.854 30 30 GHEC Cc1cccc(C)c1NC(=O)C[N+](C)(C)[C@@H](C)C(=O)Nc1c(C)cccc1C 2038040 CDUXEPFCRIVUQS-IBGZPJMESA-O 382.528 3.962 30 30 GHEC N#CCCCCc1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)nn1 149205767 AJVFQHIWZYOJHK-UHFFFAOYSA-N 378.354 3.793 30 30 GHEC Cc1sc2c(c1C)C(=O)/C(=C\Nc1ccccc1Cl)S(=O)(=O)N2C 4697022 LYWQFJJJEAJCLU-MDWZMJQESA-N 382.894 3.934 30 30 GHEC C/C(Cn1c(=O)oc2ccccc21)=N\OC(=O)c1ccc(C(F)(F)F)cc1 12369712 NUQKHMLRZHBPRS-SSDVNMTOSA-N 378.306 3.846 30 30 GHEC N#Cc1nc(O)n(-c2ccccc2)c(=N)c1N=Cc1cccc(C(F)(F)F)c1 256006978 VMOKBBZXWXBMSW-UHFFFAOYSA-N 383.333 3.698 30 30 GHEC O=c1c2cc(-c3ccccc3)sc2ncn1/N=C/c1ccc2c(c1)OCO2 1036386 XYFPJXMCRNEPTO-LSHDLFTRSA-N 375.409 3.736 30 30 GHEC CCCCCCCOC(=O)C[C@H](C(=O)OCCCCCCC)S(=O)(=O)O 100314188 AQCOEXWHLITPEO-MRXNPFEDSA-N 394.530 3.660 30 30 GHEC Cc1onc(-c2ccccc2Cl)c1C(=O)O/N=C(\N)c1ccc2c(c1)OCO2 4322425 VYTUHDRNUQJZOZ-UHFFFAOYSA-N 399.790 3.509 30 30 GHEC C=C[C@](O)(C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)CCCC 30691329 TWCQWABAGCMHLL-FQAGETMQSA-N 392.536 3.896 30 30 GHEC in-man N#Cc1c(O)nc(SCC(=O)c2cccc([N+](=O)[O-])c2)nc1-c1cccs1 3120572 LNGMSGYVLNGIOV-UHFFFAOYSA-N 398.425 3.666 30 30 GHEC COC(=O)c1cc(Cl)ccc1NC(C=CN(C)C)=CC(=O)C(F)(F)F 2265279375 KIGZOQJXKTVEJB-UHFFFAOYSA-N 376.762 3.629 30 30 GHEC CN(C)/C=C(/C(=O)c1ccc(Cl)c(Cl)c1)c1nnnn1-c1ccccc1 4336844 VFUNFWPHNHBBEE-KAMYIIQDSA-N 388.258 3.755 30 30 GHEC C/C(=N\OCc1ccc(C(=O)N2CCOCC2)o1)c1ccc(Cl)cc1Cl 1038777 SEUKNRKQFMSYRN-CIAFOILYSA-N 397.258 4.000 30 30 GHEC CCCCCCCOC(=O)C[C@@H](C(=O)OCCCCCCC)S(=O)(=O)O 100314185 AQCOEXWHLITPEO-INIZCTEOSA-N 394.530 3.660 30 30 GHEC COC(=O)c1ccc(N=Cc2cnc(S(=O)(=O)c3ccccc3)s2)cc1 254348340 CBVKXLOLEPEJGK-UHFFFAOYSA-N 386.454 3.513 30 30 GHEC CCCC(=O)Oc1c(Br)cc(C#N)cc1I 38644200 MKCUIACFRCEKRS-UHFFFAOYSA-N 394.006 3.631 30 30 GHEC CCCCCCCCC/C=C/C[C@@H](CC1=NCCO1)C1=NC(CO)(CO)CO1 142066839 ZPNAVLREONOBPG-VYENPZKTSA-N 394.556 3.661 30 30 GHEC CC(=O)ON=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccc(C)cc21 254514082 QRAXJJARGDZYFI-UHFFFAOYSA-N 376.334 3.828 30 30 GHEC C[C@@H]1OB(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C 607717238 LHDCBNBJJCVZKZ-INIZCTEOSA-N 392.113 3.562 30 30 GHEC O=C1ON=C(c2ccccc2)/C1=N\Nc1ccc(Br)c(Cl)c1 13467740 NZINTBCFJZONGQ-XMHGGMMESA-N 378.613 3.832 30 30 GHEC CN1c2ccsc2C(=O)/C(=C\Nc2cccc(C(F)(F)F)c2)S1(=O)=O 13657857 FPYBJFIGGZWFBY-XYOKQWHBSA-N 388.392 3.683 30 30 GHEC COCCNc1nc(NCCOC)c(/N=N/c2ccccc2C#N)c(C)c1C#N 31333712 SEQWUAQJBYUKJI-CYYJNZCTSA-N 393.451 3.665 30 30 GHEC O=S(=O)(N/N=C/c1cc(Cl)cc(Cl)c1O)c1ccc(Cl)cc1 1041740 MHURJZMYFBINGZ-REZTVBANSA-N 379.652 3.665 30 30 GHEC CN1CCN(c2ccccc2/C=N\Nc2ncc(C(F)(F)F)cc2Cl)CC1 33365243 PAHWVFGCXFVQTO-MYKKPKGFSA-N 397.832 3.952 30 30 GHEC COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c[nH]nc1-c1cccs1 1032515 UONKPWVDWQNDTI-QGZVFWFLSA-N 397.500 3.915 30 30 GHEC N/C(=N/OC(=O)Nc1ccc(Cl)cc1Cl)[C@H]1COc2ccccc2O1 4361911 UQOGTXBGQDHFMY-CQSZACIVSA-N 382.203 3.654 30 30 GHEC C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(COCOC)cc23)c1 108646919 VSUJYBBGBYMRLH-UHFFFAOYSA-N 393.443 3.500 30 30 GHEC N/C(=N\OC(=O)C(Cl)(Cl)Cl)c1ccc(OCc2ccccc2)cc1 4382621 DKWLGFTZBBJLFI-UHFFFAOYSA-N 387.650 3.799 30 30 GHEC CN(CCC#N)S(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 2142769 ZBZCNKZIXCGBSN-UHFFFAOYSA-N 395.824 3.575 30 30 GHEC N#Cc1ccc(N/N=C2\C(=O)C(C(=O)Nc3ccccc3)=Cc3ccccc32)cc1 4368856 AVRZLTDBLUYHIH-SLMZUGIISA-N 392.418 3.979 30 30 GHEC Cc1nc(/C(N)=N/OC(=O)c2c(-c3ccccc3Cl)noc2C)cs1 15924114 VDCZTLLMZMHYOW-UHFFFAOYSA-N 376.825 3.546 30 30 GHEC Cc1nn(-c2ccccc2)cc1/C=N/Nc1ncnc2c1cnn2-c1ccccc1 4333706 FTICYQGFZUTLGE-BRJLIKDPSA-N 394.442 3.756 30 30 GHEC COc1ccc(/C(=N/O)C2CCN(C(=O)OCc3ccccc3)CC2)c(O)c1 103580632 OMXRTLYHQCREKX-LSDHQDQOSA-N 384.432 3.628 30 30 GHEC in-vitro Cc1ccc(S(=O)(=O)OC[C@H](NC(=O)OC(C)(C)C)c2ccccc2)cc1 34290468 XGEQEGQNAGVHDE-SFHVURJKSA-N 391.489 3.966 30 30 GHEC C#CCSc1nc(C)c(Cc2c(F)cccc2Cl)c(OC(=O)N(C)C)n1 3129416 DEXLNSYSVGQSMK-UHFFFAOYSA-N 393.871 3.954 30 30 GHEC CC(=O)/C(=C\N=[S@](C)(=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 4697034 JMBUBTKFENYUNO-SKELBMGJSA-N 397.905 3.701 30 30 GHEC COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c[nH]nc1-c1ccccc1 1032633 YWNJWLOIDQSZBB-IBGZPJMESA-N 391.471 3.854 30 30 GHEC COc1cc2c(cc1OC)[C@@H](NC(=O)C(F)(F)F)C(=Cc1cccs1)C2=O 2265270080 NJNYFCQPOHNQFG-OAHLLOKOSA-N 397.374 3.765 30 30 GHEC C=CCCCO[C@H]1[C@H](OCCCC=C)[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12 2265351702 IFPYKJFSXAORNI-VTYCOLDWSA-N 396.524 3.743 30 30 GHEC Cc1cc(C)c(C#N)c(SCC(=O)Nc2nnc(-c3cccs3)s2)n1 4335516 NMYDEZZBBNHDEQ-UHFFFAOYSA-N 387.515 3.881 30 30 GHEC N#CC1(C(=O)O)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 725240689 WJLCRUWPHQCNNY-UHFFFAOYSA-N 376.412 3.626 30 30 GHEC