smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#C[C@H]1C(=O)NC(=S)N[C@H]1c1ccccc1 ZINC000006618393 181068005 /nfs/dbraw/zinc/06/80/05/181068005.db2.gz OQZXKNZMZLJHFL-BDAKNGLRSA-N 0 2 231.280 0.872 40 30 BCEBLN N#CC1C(=O)NC(=S)N[C@H]1c1ccccc1 ZINC000006618393 181068007 /nfs/dbraw/zinc/06/80/07/181068007.db2.gz OQZXKNZMZLJHFL-BDAKNGLRSA-N 0 2 231.280 0.872 40 30 BCEBLN O=CC(=CO)N=Nc1ccccc1[N+](=O)[O-] ZINC000016450472 384456645 /nfs/dbraw/zinc/45/66/45/384456645.db2.gz FMCYSCMCGKCQKV-UHFFFAOYSA-N 0 2 221.172 0.761 40 30 BCEBLN C=CCSc1nn(CCC#N)c(=O)[nH]c1=O ZINC000001584617 397917836 /nfs/dbraw/zinc/91/78/36/397917836.db2.gz RRGWGLRAEGPOCX-UHFFFAOYSA-N 0 2 238.272 0.123 40 30 BCEBLN COc1ccc(/C(CS(C)(=O)=O)=N\O)cc1 ZINC000096524449 175046404 /nfs/dbraw/zinc/04/64/04/175046404.db2.gz XVOIQPWRMQXROS-KHPPLWFESA-N 0 2 243.284 0.918 40 30 BCEBLN C/C(=N/N)c1c(O)c2ccccc2n(C)c1=O ZINC000104815837 518449859 /nfs/dbraw/zinc/44/98/59/518449859.db2.gz QWHQMWSWCLGICH-AUWJEWJLSA-N 0 2 231.255 0.927 40 30 BCEBLN C=CC[NH+]1CCN(C(=O)CCC(=O)[O-])CC1 ZINC000002456729 166355147 /nfs/dbraw/zinc/35/51/47/166355147.db2.gz FDHUUSVEHAADBB-UHFFFAOYSA-N 0 2 226.276 0.181 40 30 BCEBLN C=CCSc1nn2c(nc(=O)cc2N)[nH]1 ZINC000049474276 386611998 /nfs/dbraw/zinc/61/19/98/386611998.db2.gz UMLVHJQNHVWUFI-UHFFFAOYSA-N 0 2 223.261 0.278 40 30 BCEBLN Cc1nn2c(nc(C)c(CCC#N)c2=O)[nH]1 ZINC000010157058 346767599 /nfs/dbraw/zinc/76/75/99/346767599.db2.gz DNSAHGFXWVNTHL-UHFFFAOYSA-N 0 2 217.232 0.491 40 30 BCEBLN NC(S)=NS(=O)(=O)c1ccc(N)cc1 ZINC000003873929 181184228 /nfs/dbraw/zinc/18/42/28/181184228.db2.gz UEMLYRZWLVXWRU-UHFFFAOYSA-N 0 2 231.302 0.202 40 30 in-man BCEBLN CS(=O)(=O)C/C(=N/O)c1cccc(N)c1 ZINC000096524441 385274778 /nfs/dbraw/zinc/27/47/78/385274778.db2.gz LYEQBCXYAACOCZ-LUAWRHEFSA-N 0 2 228.273 0.492 40 30 BCEBLN CC(C)(C)C(=O)C1[C@@]2(C#N)C(=O)N=C(N)[C@@]12C#N ZINC000036559009 518593747 /nfs/dbraw/zinc/59/37/47/518593747.db2.gz CEAUOTALZQQKAH-GHGOGRRBSA-N 0 2 244.254 0.149 40 30 BCEBLN CC(C)(C)C(=O)C1[C@]2(C#N)C(=O)N=C(N)[C@]12C#N ZINC000105685601 518595167 /nfs/dbraw/zinc/59/51/67/518595167.db2.gz CEAUOTALZQQKAH-HQDFOZKBSA-N 0 2 244.254 0.149 40 30 BCEBLN Cc1nn2c(nc(C)c(CC#N)c2=O)[nH]1 ZINC000100069651 384285574 /nfs/dbraw/zinc/28/55/74/384285574.db2.gz RSZJJMKWVUVECN-UHFFFAOYSA-N 0 2 203.205 0.101 40 30 BCEBLN O=C1CN[C@H](c2cc([N+](=O)[O-])ccc2O)N1O ZINC000004809328 342752337 /nfs/dbraw/zinc/75/23/37/342752337.db2.gz BDQSQYOQVPSDRE-VIFPVBQESA-N 0 2 239.187 0.120 40 30 BCEBLN COC(=O)[C@@H](CS)NC(=O)C(F)(F)F ZINC000039566057 343390364 /nfs/dbraw/zinc/39/03/64/343390364.db2.gz VWGSQMAKRLENER-GSVOUGTGSA-N 0 2 231.195 0.136 40 30 BCEBLN CNC(O)=NS(=O)(=O)c1ccc(C)cc1 ZINC000001708972 346470296 /nfs/dbraw/zinc/47/02/96/346470296.db2.gz SBOYIDYZPREUQJ-UHFFFAOYSA-N 0 2 228.273 0.817 40 30 BCEBLN N#Cc1cc(Br)c(=O)[nH]c1N ZINC000096515801 181082109 /nfs/dbraw/zinc/08/21/09/181082109.db2.gz XUBGGUQVXHJGAU-UHFFFAOYSA-N 0 2 214.022 0.591 40 30 BCEBLN Cc1[nH][nH]c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1 ZINC000012575447 136208201 /nfs/dbraw/zinc/20/82/01/136208201.db2.gz NFHJLZOUUMIJLL-UHFFFAOYSA-N 0 2 247.214 0.868 40 30 BCEBLN C=C(C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000005500513 355357348 /nfs/dbraw/zinc/35/73/48/355357348.db2.gz ADESRODTHOCWKB-QMMMGPOBSA-N 0 2 223.232 0.098 40 30 BCEBLN C=C(C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000005500513 355357351 /nfs/dbraw/zinc/35/73/51/355357351.db2.gz ADESRODTHOCWKB-QMMMGPOBSA-N 0 2 223.232 0.098 40 30 BCEBLN NC(=S)N/N=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000015991118 181318694 /nfs/dbraw/zinc/31/86/94/181318694.db2.gz WDXLUCSGDMODBN-WMZJFQQLSA-N 0 2 240.244 0.468 40 30 BCEBLN Cc1[nH][nH]c(=O)c1N=Nc1cccc([N+](=O)[O-])c1 ZINC000012575481 136208203 /nfs/dbraw/zinc/20/82/03/136208203.db2.gz MHHGNWCPGKWLJB-UHFFFAOYSA-N 0 2 247.214 0.868 40 30 BCEBLN O=C1c2ccccc2S(=O)(=O)/C1=N/O ZINC000006576023 342779659 /nfs/dbraw/zinc/77/96/59/342779659.db2.gz PMUIOXSTYQCLRU-CMDGGOBGSA-N 0 2 211.198 0.444 40 30 BCEBLN C=C(C)c1c(O)[nH]c(=O)n(CCC)c1=O ZINC000005080838 386797735 /nfs/dbraw/zinc/79/77/35/386797735.db2.gz QOMDYOZSJXSSJF-ZETCQYMHSA-N 0 2 210.233 0.667 40 30 BCEBLN C=C(C)c1c(O)n(CCC)c(=O)[nH]c1=O ZINC000005080838 386797742 /nfs/dbraw/zinc/79/77/42/386797742.db2.gz QOMDYOZSJXSSJF-ZETCQYMHSA-N 0 2 210.233 0.667 40 30 BCEBLN C=CCn1[nH]c(Br)nc1=O ZINC000665887171 487956230 /nfs/dbraw/zinc/95/62/30/487956230.db2.gz OISPDSITPPJNTH-UHFFFAOYSA-N 0 2 204.027 0.520 40 30 BCEBLN O=C1CN[C@@H](c2cc([N+](=O)[O-])ccc2O)N1O ZINC000001707093 342710364 /nfs/dbraw/zinc/71/03/64/342710364.db2.gz BDQSQYOQVPSDRE-SECBINFHSA-N 0 2 239.187 0.120 40 30 BCEBLN N#C[C@@H]1C(=O)NC(=S)N[C@H]1c1ccccc1 ZINC000006618391 188103172 /nfs/dbraw/zinc/10/31/72/188103172.db2.gz OQZXKNZMZLJHFL-IUCAKERBSA-N 0 2 231.280 0.872 40 30 BCEBLN N#CC1C(=O)NC(=S)N[C@H]1c1ccccc1 ZINC000006618391 188103173 /nfs/dbraw/zinc/10/31/73/188103173.db2.gz OQZXKNZMZLJHFL-IUCAKERBSA-N 0 2 231.280 0.872 40 30 BCEBLN N#C[C@H]1C(=O)NC(=S)N[C@@H]1c1ccccc1 ZINC000006618326 181068142 /nfs/dbraw/zinc/06/81/42/181068142.db2.gz OQZXKNZMZLJHFL-RKDXNWHRSA-N 0 2 231.280 0.872 40 30 BCEBLN N#CC1C(=O)NC(=S)N[C@@H]1c1ccccc1 ZINC000006618326 181068144 /nfs/dbraw/zinc/06/81/44/181068144.db2.gz OQZXKNZMZLJHFL-RKDXNWHRSA-N 0 2 231.280 0.872 40 30 BCEBLN C/N=C1/S[C@@H](CC(=O)NC(C)C)C(=O)N1C ZINC000100865652 384352318 /nfs/dbraw/zinc/35/23/18/384352318.db2.gz CCPTZSNXZOMMRF-QYQSLSSCSA-N 0 2 243.332 0.461 40 30 BCEBLN CS(=O)(=O)C/C(=N/O)c1ccc(N)cc1 ZINC000096524438 385274480 /nfs/dbraw/zinc/27/44/80/385274480.db2.gz OPLHMXLSRISUFS-LUAWRHEFSA-N 0 2 228.273 0.492 40 30 BCEBLN C[C@H](/C(=N/O)c1ccc(N)cc1)S(C)(=O)=O ZINC000096524482 385275339 /nfs/dbraw/zinc/27/53/39/385275339.db2.gz PLKSNHLWPOXYNO-NNWJWWOGSA-N 0 2 242.300 0.880 40 30 BCEBLN C=C(C)C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000001570742 386641125 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/nfs/dbraw/zinc/31/70/52/181317052.db2.gz OUSCMGSIMMBDLD-ONNFQVAWSA-N 0 2 240.244 0.468 40 30 BCEBLN O=Cc1c(=O)[nH]c(=S)n(-c2ccccc2)c1O ZINC000006240787 132317968 /nfs/dbraw/zinc/31/79/68/132317968.db2.gz CPATWONZHOZPLG-QMMMGPOBSA-N 0 2 248.263 0.249 40 30 BCEBLN N#C[C@@H]1C(=O)NC(=S)N[C@@H]1c1ccccc1 ZINC000018209815 188106716 /nfs/dbraw/zinc/10/67/16/188106716.db2.gz OQZXKNZMZLJHFL-DTWKUNHWSA-N 0 2 231.280 0.872 40 30 BCEBLN N#CC1C(=O)NC(=S)N[C@@H]1c1ccccc1 ZINC000018209815 188106718 /nfs/dbraw/zinc/10/67/18/188106718.db2.gz OQZXKNZMZLJHFL-DTWKUNHWSA-N 0 2 231.280 0.872 40 30 BCEBLN C=C(C)c1c(O)[nH]c(=O)n(CCC)c1=O ZINC000001714760 355913163 /nfs/dbraw/zinc/91/31/63/355913163.db2.gz QOMDYOZSJXSSJF-SSDOTTSWSA-N 0 2 210.233 0.667 40 30 BCEBLN C=C(C)c1c(O)n(CCC)c(=O)[nH]c1=O ZINC000001714760 355913164 /nfs/dbraw/zinc/91/31/64/355913164.db2.gz QOMDYOZSJXSSJF-SSDOTTSWSA-N 0 2 210.233 0.667 40 30 BCEBLN NC(=S)N/N=C\c1cc([N+](=O)[O-])ccc1O ZINC000004465078 181318669 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ATCRXJYHZSNQFI-UHFFFAOYSA-N 0 2 238.243 0.926 40 30 BCEBLN O=C1c2ccccc2S(=O)(=O)/C1=N\O ZINC000104281481 384818675 /nfs/dbraw/zinc/81/86/75/384818675.db2.gz PMUIOXSTYQCLRU-HJWRWDBZSA-N 0 2 211.198 0.444 40 30 BCEBLN Cn1c(=O)[nH]c(-c2ccccc2)c(C#N)c1=O ZINC000000038063 398145788 /nfs/dbraw/zinc/14/57/88/398145788.db2.gz DIQUBHNQAPNQSW-UHFFFAOYSA-N 0 2 227.223 0.612 40 30 BCEBLN Cc1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1 ZINC000059461662 386475710 /nfs/dbraw/zinc/47/57/10/386475710.db2.gz GJJHPVJLFLLEFU-UHFFFAOYSA-N 0 2 246.226 0.129 40 30 BCEBLN CC(=O)NS(=O)(=O)c1ccsc1CO ZINC000030822997 398000335 /nfs/dbraw/zinc/00/03/35/398000335.db2.gz YVKFPLFKOGMORN-UHFFFAOYSA-N 0 2 235.286 0.906 40 30 BCEBLN