smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/N=C1/SC(CC(=O)Nc2sc3c(c2C#N)CCCC3)C(=O)N1C ZINC000100865697 206225573 /nfs/dbraw/zinc/22/55/73/206225573.db2.gz GZDXQLGJOMHQAV-FRTIYWTKSA-N 0 2 362.480 2.387 50 30 FEEALN C/N=C1/S[C@@H](CC(=O)Nc2sc3c(c2C#N)CCCC3)C(=O)N1C ZINC000100865697 206225578 /nfs/dbraw/zinc/22/55/78/206225578.db2.gz GZDXQLGJOMHQAV-FRTIYWTKSA-N 0 2 362.480 2.387 50 30 FEEALN CCCC/N=C1\NC(=O)[C@@H](CC(=O)NCCc2ccc(OC)cc2)S1 ZINC000006480951 519887005 /nfs/dbraw/zinc/88/70/05/519887005.db2.gz WYXINHCWBDIWBV-OAHLLOKOSA-N 0 2 363.483 2.132 50 30 FEEALN COc1ccc(NC(=O)CC2S/C(=N/C3CC3)NC2=O)cc1Cl ZINC000007126633 539448816 /nfs/dbraw/zinc/44/88/16/539448816.db2.gz HNEUTNKPITZFGV-LBPRGKRZSA-N 0 2 353.831 2.427 50 30 FEEALN COc1ccc(NC(=O)C[C@@H]2S/C(=N/C3CC3)NC2=O)cc1Cl ZINC000007126633 539448819 /nfs/dbraw/zinc/44/88/19/539448819.db2.gz HNEUTNKPITZFGV-LBPRGKRZSA-N 0 2 353.831 2.427 50 30 FEEALN CC/N=C1\S[C@H](CC(=O)NCCc2ccc(OC)cc2)C(=O)N1CC ZINC000012540200 539564691 /nfs/dbraw/zinc/56/46/91/539564691.db2.gz UEWYGXMAFNLZEC-RAJOGRCSSA-N 0 2 363.483 2.084 50 30 FEEALN C=CCn1c(=O)c2ccc(C(=O)NCCC3=CCOCC3)cc2[nH]c1=S ZINC000121366418 203781229 /nfs/dbraw/zinc/78/12/29/203781229.db2.gz QEZRXWHUOBZPRP-UHFFFAOYSA-N 0 2 371.462 2.338 50 30 FEEALN CC/N=C1\SC(CC(=O)Nc2ccc(C(=O)OC)cc2)C(=O)N1CC ZINC000004699845 204156635 /nfs/dbraw/zinc/15/66/35/204156635.db2.gz JYAMWUGHBQCJGF-XAGMJWQQSA-N 0 2 363.439 2.142 50 30 FEEALN CC/N=C1\S[C@H](CC(=O)Nc2ccc(C(=O)OC)cc2)C(=O)N1CC ZINC000004699845 204156639 /nfs/dbraw/zinc/15/66/39/204156639.db2.gz JYAMWUGHBQCJGF-XAGMJWQQSA-N 0 2 363.439 2.142 50 30 FEEALN CC(C)c1cc(C(=O)[N-]S(=O)(=O)c2ccccc2Cn2cc[nH+]c2)[nH]n1 ZINC000095469296 542972687 /nfs/dbraw/zinc/97/26/87/542972687.db2.gz PWYKGVRGGVCUKS-UHFFFAOYSA-N 0 2 373.438 2.471 50 30 FEEALN COc1ccc(NC(=O)CC2S/C(=N/C3CC3)NC2=O)cc1Cl ZINC000007126625 539448629 /nfs/dbraw/zinc/44/86/29/539448629.db2.gz HNEUTNKPITZFGV-GFCCVEGCSA-N 0 2 353.831 2.427 50 30 FEEALN COc1ccc(NC(=O)C[C@H]2S/C(=N/C3CC3)NC2=O)cc1Cl ZINC000007126625 539448635 /nfs/dbraw/zinc/44/86/35/539448635.db2.gz HNEUTNKPITZFGV-GFCCVEGCSA-N 0 2 353.831 2.427 50 30 FEEALN O=[N+]([O-])c1ccc(O)c(/C=N/[C@@H]2CCO[C@H](OCc3ccccc3)[C@@H]2O)c1 ZINC000034133072 539977121 /nfs/dbraw/zinc/97/71/21/539977121.db2.gz ZMSXHIFFAZWZHY-KAZILJBQSA-N 0 2 372.377 2.412 50 30 FEEALN COc1cc2c(cc1OC)[C@@H](NC(=O)C(F)(F)F)/C(=C/N(C)C)C2=O ZINC000001407109 204004753 /nfs/dbraw/zinc/00/47/53/204004753.db2.gz OVMXIHPQBIAKRT-PGJNLMOESA-N 0 2 358.316 2.065 50 30 FEEALN CC/N=C1/SC(CC(=O)Nc2ccc(OC(C)=O)cc2)C(=O)N1CC ZINC000016809805 206320681 /nfs/dbraw/zinc/32/06/81/206320681.db2.gz PKJKKQSDUCNDNO-IAFNSTAXSA-N 0 2 363.439 2.280 50 30 FEEALN CC/N=C1/S[C@H](CC(=O)Nc2ccc(OC(C)=O)cc2)C(=O)N1CC ZINC000016809805 206320686 /nfs/dbraw/zinc/32/06/86/206320686.db2.gz PKJKKQSDUCNDNO-IAFNSTAXSA-N 0 2 363.439 2.280 50 30 FEEALN Cc1ccccc1NC(=O)[C@H]1C(=O)N(c2ccccc2C)C(=O)/C1=N/O ZINC000104274143 543127961 /nfs/dbraw/zinc/12/79/61/543127961.db2.gz AQYPQUIGWBJPNA-SSPLZPMDSA-N 0 2 351.362 2.262 50 30 FEEALN CC/N=C1/SC(CC(=O)Nc2sccc2C(=O)OC)C(=O)N1CC ZINC000014730250 539604755 /nfs/dbraw/zinc/60/47/55/539604755.db2.gz CGLJKNYQMIFTHA-ZAUPALIDSA-N 0 2 369.468 2.203 50 30 FEEALN CC/N=C1/S[C@H](CC(=O)Nc2sccc2C(=O)OC)C(=O)N1CC ZINC000014730250 539604758 /nfs/dbraw/zinc/60/47/58/539604758.db2.gz CGLJKNYQMIFTHA-ZAUPALIDSA-N 0 2 369.468 2.203 50 30 FEEALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)NCC#Cc1ccccc1 ZINC000032802817 539953820 /nfs/dbraw/zinc/95/38/20/539953820.db2.gz SBEQDRVLQFYIBV-UHFFFAOYSA-N 0 2 352.419 2.178 50 30 FEEALN NC(=S)N=NCc1cc(Br)c(O)c(Br)c1O ZINC000006132349 204237997 /nfs/dbraw/zinc/23/79/97/204237997.db2.gz UTJSDBUUDHPLQY-SWGQDTFXSA-N 0 2 369.038 2.201 50 30 FEEALN C#CCn1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c2ccccc21 ZINC000004688074 132306181 /nfs/dbraw/zinc/30/61/81/132306181.db2.gz UPUOTQBVDWEFKD-GZTJUZNOSA-N 0 2 370.368 2.336 50 30 FEEALN C=CCCOc1ccc(-c2nnc(CCC(=O)NC3CC3)c(=O)[nH]2)cc1 ZINC000034764260 518709368 /nfs/dbraw/zinc/70/93/68/518709368.db2.gz KDZYSMBYAGKYTE-UHFFFAOYSA-N 0 2 354.410 2.410 50 30 FEEALN COc1cc(/C=N/n2c(C)nc3ccccc3c2=O)c(O)c([N+](=O)[O-])c1 ZINC000001303853 539341164 /nfs/dbraw/zinc/34/11/64/539341164.db2.gz QVYULPNGILFDRJ-GIJQJNRQSA-N 0 2 354.322 2.210 50 30 FEEALN CC(C)[C@@H](C#N)NC(=O)c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000084370650 542712196 /nfs/dbraw/zinc/71/21/96/542712196.db2.gz YHXANNRFPRKQLS-CYBMUJFWSA-N 0 2 364.452 2.222 50 30 FEEALN COCC/N=C1/NC(=O)C(CC(=O)Nc2cccc3ccccc32)S1 ZINC000007882751 522828520 /nfs/dbraw/zinc/82/85/20/522828520.db2.gz OTEZQECXZSBBLR-OAHLLOKOSA-N 0 2 357.435 2.402 50 30 FEEALN COCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2cccc3ccccc32)S1 ZINC000007882751 522828527 /nfs/dbraw/zinc/82/85/27/522828527.db2.gz OTEZQECXZSBBLR-OAHLLOKOSA-N 0 2 357.435 2.402 50 30 FEEALN Cc1nnc(N=NCc2ccccc2O)nc1N=NCc1ccccc1O ZINC000027988829 526352200 /nfs/dbraw/zinc/35/22/00/526352200.db2.gz NIEYCZJFFIQJHT-ROUMAOROSA-N 0 2 363.381 2.483 50 30 FEEALN C/N=C1/SC(CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1C ZINC000013118157 539583164 /nfs/dbraw/zinc/58/31/64/539583164.db2.gz DQYXQWGEYYPASN-HOBGCTPMSA-N 0 2 369.468 2.040 50 30 FEEALN C/N=C1/S[C@H](CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1C ZINC000013118157 539583171 /nfs/dbraw/zinc/58/31/71/539583171.db2.gz DQYXQWGEYYPASN-HOBGCTPMSA-N 0 2 369.468 2.040 50 30 FEEALN CCS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2C#N)cc1 ZINC000012552409 206294348 /nfs/dbraw/zinc/29/43/48/206294348.db2.gz XINBAELJFKVZSQ-UHFFFAOYSA-N 0 2 350.421 2.153 50 30 FEEALN O=C(Nc1cccc2[nH]nnc21)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000097966191 543016951 /nfs/dbraw/zinc/01/69/51/543016951.db2.gz RPDQDVZIFXKNRO-UHFFFAOYSA-N 0 2 373.241 2.319 50 30 FEEALN COc1ccc(NC(=O)CC2S/C(=N\CC(C)C)NC2=O)c(OC)c1 ZINC000021883886 263384759 /nfs/dbraw/zinc/38/47/59/263384759.db2.gz DJCGVLLLCRILAN-CQSZACIVSA-N 0 2 365.455 2.276 50 30 FEEALN COc1ccc(NC(=O)C[C@H]2S/C(=N\CC(C)C)NC2=O)c(OC)c1 ZINC000021883886 263384761 /nfs/dbraw/zinc/38/47/61/263384761.db2.gz DJCGVLLLCRILAN-CQSZACIVSA-N 0 2 365.455 2.276 50 30 FEEALN C=CCn1c(=O)c2ccc(C(=O)N[C@H]3CC[C@H](CO)CC3)cc2[nH]c1=S ZINC000245963313 519196943 /nfs/dbraw/zinc/19/69/43/519196943.db2.gz SVSINDPYDDVHEU-MQMHXKEQSA-N 0 2 373.478 2.152 50 30 FEEALN CC/N=C1/S[C@H](CC(=O)NCCc2ccc(OC)cc2)C(=O)N1CC ZINC000102554429 520206898 /nfs/dbraw/zinc/20/68/98/520206898.db2.gz UEWYGXMAFNLZEC-AMGRQBIBSA-N 0 2 363.483 2.084 50 30 FEEALN Cc1ccc(NC(=O)CC2S/C(=N\CC(C)C)NC2=O)c([N+](=O)[O-])c1 ZINC000007883485 525091624 /nfs/dbraw/zinc/09/16/24/525091624.db2.gz FXNLCPBZXBXNCT-CYBMUJFWSA-N 0 2 364.427 2.475 50 30 FEEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N\CC(C)C)NC2=O)c([N+](=O)[O-])c1 ZINC000007883485 525091632 /nfs/dbraw/zinc/09/16/32/525091632.db2.gz FXNLCPBZXBXNCT-CYBMUJFWSA-N 0 2 364.427 2.475 50 30 FEEALN CC(C)(C)n1cnc(=NC(=O)N2CCC(Oc3cccc(C#N)c3)CC2)[nH]1 ZINC000329761475 554001047 /nfs/dbraw/zinc/00/10/47/554001047.db2.gz RLMDZXVPHBBJBA-UHFFFAOYSA-N 0 2 368.441 2.980 50 30 FEEALN N#Cc1ccccc1-c1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])o1 ZINC000006495659 204251084 /nfs/dbraw/zinc/25/10/84/204251084.db2.gz SQQZGLVXGBPHCU-FNORWQNLSA-N 0 2 350.290 2.273 50 30 FEEALN C[C@H](Oc1ccc(C#N)cc1)C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000012850646 206297540 /nfs/dbraw/zinc/29/75/40/206297540.db2.gz XAKKOIBURBWZML-NSHDSACASA-N 0 2 368.418 2.282 50 30 FEEALN CC1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2cccs2)C(C#N)C(=O)N3)CC1 ZINC000101441624 132234177 /nfs/dbraw/zinc/23/41/77/132234177.db2.gz YSBIFJZUABPAPV-DGCLKSJQSA-N 0 2 369.450 2.291 50 30 FEEALN O=C(C#CC1CCOC1)NCC(=O)N1CCC(Cc2ccccc2)CC1 ZINC000328589833 553794184 /nfs/dbraw/zinc/79/41/84/553794184.db2.gz JFDATBRALUIPRE-LJQANCHMSA-N 0 2 354.450 2.464 50 30 FEEALN O=C(C#C[C@@H]1CCOC1)NCC(=O)N1CCC(Cc2ccccc2)CC1 ZINC000328589833 553794186 /nfs/dbraw/zinc/79/41/86/553794186.db2.gz JFDATBRALUIPRE-LJQANCHMSA-N 0 2 354.450 2.464 50 30 FEEALN O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=NNc1ccc([N+](=O)[O-])cc1 ZINC000004477871 204141032 /nfs/dbraw/zinc/14/10/32/204141032.db2.gz CINQVWYPABFFEA-ZHZULCJRSA-N 0 2 367.321 2.482 50 30 FEEALN COCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccc(O)cc1 ZINC000104235893 206236481 /nfs/dbraw/zinc/23/64/81/206236481.db2.gz DEEFWWUYQPYHSK-HVESIFNPSA-N 0 2 353.374 2.460 50 30 FEEALN Cc1ccc(NC(=O)CC2S/C(=N\CC(C)C)NC2=O)c([N+](=O)[O-])c1 ZINC000007883486 525090262 /nfs/dbraw/zinc/09/02/62/525090262.db2.gz FXNLCPBZXBXNCT-ZDUSSCGKSA-N 0 2 364.427 2.475 50 30 FEEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N\CC(C)C)NC2=O)c([N+](=O)[O-])c1 ZINC000007883486 525090277 /nfs/dbraw/zinc/09/02/77/525090277.db2.gz FXNLCPBZXBXNCT-ZDUSSCGKSA-N 0 2 364.427 2.475 50 30 FEEALN COc1ccc(C=CC(=O)c2c(=O)[nH]c(=O)n(-c3ccccc3)c2O)cc1 ZINC000017027425 539638195 /nfs/dbraw/zinc/63/81/95/539638195.db2.gz VBYKURYQRSGJAH-FMIVXFBMSA-N 0 2 364.357 2.136 50 30 FEEALN CCCCn1c(O)c(C(=O)C=Cc2c[nH]c3ccccc23)c(=O)[nH]c1=O ZINC000018189387 539648115 /nfs/dbraw/zinc/64/81/15/539648115.db2.gz QZXXZNMGLXTQJF-CMDGGOBGSA-N 0 2 353.378 2.420 50 30 FEEALN CCCCn1c(=O)[nH]c(O)c(C(=O)C=Cc2c[nH]c3ccccc23)c1=O ZINC000018189387 539648111 /nfs/dbraw/zinc/64/81/11/539648111.db2.gz QZXXZNMGLXTQJF-CMDGGOBGSA-N 0 2 353.378 2.420 50 30 FEEALN CCCCNC(O)=NS(=O)(=O)c1ccc2c(c1)C(=C(C)C)C(=O)N2 ZINC000040152240 540008057 /nfs/dbraw/zinc/00/80/57/540008057.db2.gz XAWKULOODZLZNZ-UHFFFAOYSA-N 0 2 351.428 2.425 50 30 FEEALN CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccccc2)[C@@H](C#N)C(=O)N3)CC1 ZINC000072445293 136148172 /nfs/dbraw/zinc/14/81/72/136148172.db2.gz NEMHICDAHOBYLO-HUUCEWRRSA-N 0 2 363.421 2.230 50 30 FEEALN CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccccc2)C(C#N)C(=O)N3)CC1 ZINC000072445293 136148173 /nfs/dbraw/zinc/14/81/73/136148173.db2.gz NEMHICDAHOBYLO-HUUCEWRRSA-N 0 2 363.421 2.230 50 30 FEEALN COc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc(Br)c1OCC#N ZINC000096580186 209891572 /nfs/dbraw/zinc/89/15/72/209891572.db2.gz VQQFVGKKWRKBOP-JOYOIKCWSA-N 0 2 373.228 2.148 50 30 FEEALN O=C(CC1S/C(=N\C[C@H]2CCCO2)NC1=O)Nc1ccc(F)cc1F ZINC000006671679 263346501 /nfs/dbraw/zinc/34/65/01/263346501.db2.gz GEGBUWNTZKYGRS-MFKMUULPSA-N 0 2 369.393 2.060 50 30 FEEALN O=C(C[C@@H]1S/C(=N\C[C@H]2CCCO2)NC1=O)Nc1ccc(F)cc1F ZINC000006671679 263346503 /nfs/dbraw/zinc/34/65/03/263346503.db2.gz GEGBUWNTZKYGRS-MFKMUULPSA-N 0 2 369.393 2.060 50 30 FEEALN CC/N=C1\SC(CC(=O)Nc2ccc(C(=O)OC)cc2)C(=O)N1CC ZINC000004699843 207038573 /nfs/dbraw/zinc/03/85/73/207038573.db2.gz JYAMWUGHBQCJGF-FKEVTRRJSA-N 0 2 363.439 2.142 50 30 FEEALN CC/N=C1\S[C@@H](CC(=O)Nc2ccc(C(=O)OC)cc2)C(=O)N1CC ZINC000004699843 207038578 /nfs/dbraw/zinc/03/85/78/207038578.db2.gz JYAMWUGHBQCJGF-FKEVTRRJSA-N 0 2 363.439 2.142 50 30 FEEALN Cc1ccc(C(=O)NC2=NC(=O)CN2)cc1NC(=O)c1ccccc1F ZINC000058168234 208558790 /nfs/dbraw/zinc/55/87/90/208558790.db2.gz UJYPQICCAYJRPO-UHFFFAOYSA-N 0 2 354.341 2.177 50 30 FEEALN COC(=O)C([C@H](SC(C)=O)c1cn(C(C)=O)c2ccccc12)[N+](=O)[O-] ZINC000002239927 539346818 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