smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=O)C(=NNc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)C(=O)N1 ZINC000002958068 557430947 /nfs/dbraw/zinc/43/09/47/557430947.db2.gz NGYGHTDZZICDGV-UHFFFAOYSA-N 0 2 413.415 0.572 50 30 HCEALN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NN=C3C(=O)NC(=O)NC3=O)cc2)n1 ZINC000008780090 557808489 /nfs/dbraw/zinc/80/84/89/557808489.db2.gz ZMDVNGCMBAIQBI-UHFFFAOYSA-N 0 2 417.407 0.028 50 30 HCEALN COc1ccc(NS(=O)(=O)c2ccc(NN=C3C(=O)NC(=O)NC3=O)cc2)cc1 ZINC000009546222 571267686 /nfs/dbraw/zinc/26/76/86/571267686.db2.gz KNIDUHGWXMJZOK-UHFFFAOYSA-N 0 2 417.403 0.630 50 30 HCEALN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C[C@H]3C[C@@H]12 ZINC000022066481 558461339 /nfs/dbraw/zinc/46/13/39/558461339.db2.gz XDVCLKFLRAWGIT-ADOAZJKMSA-N 0 2 414.414 0.121 50 30 in-man HCEALN CC1(C)CC(=O)C(=CNCC[NH+]2CCN(CCCCS(=O)(=O)[O-])CC2)C(=O)C1 ZINC000022875287 520252150 /nfs/dbraw/zinc/25/21/50/520252150.db2.gz SQHZAYSMLWUALH-UHFFFAOYSA-N 0 2 415.556 0.704 50 30 HCEALN CC1(C)CC(=O)C(=CNCCN2CC[NH+](CCCCS(=O)(=O)[O-])CC2)C(=O)C1 ZINC000022875287 520252137 /nfs/dbraw/zinc/25/21/37/520252137.db2.gz SQHZAYSMLWUALH-UHFFFAOYSA-N 0 2 415.556 0.704 50 30 HCEALN CCCCNC(O)=NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000040116196 520554784 /nfs/dbraw/zinc/55/47/84/520554784.db2.gz QVNGVUDERAHBGQ-UHFFFAOYSA-N 0 2 405.498 0.700 50 30 HCEALN C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCC[NH+]2CCOCC2)c1=O ZINC000100643334 559249574 /nfs/dbraw/zinc/24/95/74/559249574.db2.gz LYPQJCHKGPWNLA-UHFFFAOYSA-N 0 2 417.462 0.972 50 30 HCEALN C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c1=O ZINC000101761799 560800228 /nfs/dbraw/zinc/80/02/28/560800228.db2.gz SLDONGYVHJFBHJ-NSHDSACASA-N 0 2 402.407 0.893 50 30 HCEALN C=CCn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c1=O ZINC000101761801 560800253 /nfs/dbraw/zinc/80/02/53/560800253.db2.gz SLDONGYVHJFBHJ-LLVKDONJSA-N 0 2 402.407 0.893 50 30 HCEALN C=CCn1c(O)c(C2=NN[C@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=O ZINC000101761807 560800259 /nfs/dbraw/zinc/80/02/59/560800259.db2.gz YUPLBDOMUCOSDN-NSHDSACASA-N 0 2 402.407 0.893 50 30 HCEALN C=CCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3ccc(OC)c(OC)c3OC)C2)c1=O ZINC000101761807 560800258 /nfs/dbraw/zinc/80/02/58/560800258.db2.gz YUPLBDOMUCOSDN-NSHDSACASA-N 0 2 402.407 0.893 50 30 HCEALN C=CCn1c(O)c(C2=NN[C@@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=O ZINC000101761811 560800214 /nfs/dbraw/zinc/80/02/14/560800214.db2.gz YUPLBDOMUCOSDN-LLVKDONJSA-N 0 2 402.407 0.893 50 30 HCEALN C=CCn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3ccc(OC)c(OC)c3OC)C2)c1=O ZINC000101761811 560800213 /nfs/dbraw/zinc/80/02/13/560800213.db2.gz YUPLBDOMUCOSDN-LLVKDONJSA-N 0 2 402.407 0.893 50 30 HCEALN C[C@@]1(O)c2cccc(O)c2C(=O)[C@@H]2C(=O)C3=C(O)C(C(N)=O)C(O)=C[C@@H]3[C@@H](O)[C@@H]21 ZINC000102187489 559149550 /nfs/dbraw/zinc/14/95/50/559149550.db2.gz SOXACHUDEQXQOM-BNFRQZBTSA-N 0 2 401.371 0.101 50 30 HCEALN C[C@@]1(O)c2cccc(O)c2C(=O)[C@H]2C(=O)C3=C(O)C(C(N)=O)C(O)=C[C@@H]3[C@@H](O)[C@@H]21 ZINC000102187494 559149578 /nfs/dbraw/zinc/14/95/78/559149578.db2.gz SOXACHUDEQXQOM-BJRFAEQRSA-N 0 2 401.371 0.101 50 30 HCEALN C[C@]1([C@@H]2CC(=O)C3=C(O)[C@H](C(N)=O)C(=O)C[C@@H]3[C@@H]2O)OC(=O)c2c1cccc2O ZINC000104098289 569359134 /nfs/dbraw/zinc/35/91/34/569359134.db2.gz NAHAJYUYBHKXEO-XBUZSDQQSA-N 0 2 401.371 0.230 50 30 HCEALN N#Cc1cc2c([nH]c1=O)CCN(C(=O)CCNS(=O)(=O)c1c(F)cccc1F)C2 ZINC000225681743 568778877 /nfs/dbraw/zinc/77/88/77/568778877.db2.gz KONIZPHEJVSXIN-UHFFFAOYSA-N 0 2 422.413 0.778 50 30 HCEALN C#CC[N@@H+]1CCC[C@H]1C(=O)NCCN=c1ncnc2n(C)[n-]c(Br)c1-2 ZINC000252506112 569291351 /nfs/dbraw/zinc/29/13/51/569291351.db2.gz QBPITUISFKUCQT-NSHDSACASA-N 0 2 406.288 0.125 50 30 HCEALN C#CC[N@H+]1CCC[C@H]1C(=O)NCCN=c1ncnc2n(C)[n-]c(Br)c1-2 ZINC000252506112 569291349 /nfs/dbraw/zinc/29/13/49/569291349.db2.gz QBPITUISFKUCQT-NSHDSACASA-N 0 2 406.288 0.125 50 30 HCEALN C[C@]1([C@@H]2CC(=O)C3=C(O)[C@H](C(N)=O)C(=O)C[C@H]3[C@H]2O)OC(=O)c2c1cccc2O ZINC000257357278 568818128 /nfs/dbraw/zinc/81/81/28/568818128.db2.gz NAHAJYUYBHKXEO-IZPDLSLCSA-N 0 2 401.371 0.230 50 30 HCEALN C[C@]1([C@@H]2CC(=O)C3=C(O)[C@H](C(N)=O)C(=O)C[C@@H]3[C@H]2O)OC(=O)c2c1cccc2O ZINC000257357279 568818047 /nfs/dbraw/zinc/81/80/47/568818047.db2.gz NAHAJYUYBHKXEO-KJZHAODKSA-N 0 2 401.371 0.230 50 30 HCEALN C[C@]1([C@@H]2CC(=O)C3=C(O)[C@H](C(N)=O)C(=O)C[C@H]3[C@@H]2O)OC(=O)c2c1cccc2O ZINC000257357280 568818056 /nfs/dbraw/zinc/81/80/56/568818056.db2.gz NAHAJYUYBHKXEO-ZSDGYXDGSA-N 0 2 401.371 0.230 50 30 HCEALN Cc1cc([N+](=O)[O-])c(C#N)cc1NS(=O)(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C ZINC000328594066 559167157 /nfs/dbraw/zinc/16/71/57/559167157.db2.gz NGCIMSCWFPTWQZ-UHFFFAOYSA-N 0 2 416.375 0.923 50 30 HCEALN