smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNS(=O)(=O)c1cc(O)c2c(c1)cc(S(=O)(=O)NC)cc2S(=O)(=O)NC ZINC000002058079 568844046 /nfs/dbraw/zinc/84/40/46/568844046.db2.gz RGJZPSDICVDSMA-UHFFFAOYSA-N 0 1 423.494 -0.730 50 0 HBAAMN CC(=O)Nc1c(O)nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)[nH]c1=O ZINC000003659170 132267970 /nfs/dbraw/zinc/26/79/70/132267970.db2.gz ULMXSPJZIXQBBU-UHFFFAOYSA-N 0 1 421.454 -0.275 50 0 HBAAMN CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)N(C)C1 ZINC000003830995 557499151 /nfs/dbraw/zinc/49/91/51/557499151.db2.gz OJMMVQQUTAEWLP-KFRBVKTCSA-N 0 1 406.545 -0.857 50 0 HBAAMN CCC[C@H]1C[C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)N(C)C1 ZINC000003830996 557499036 /nfs/dbraw/zinc/49/90/36/557499036.db2.gz OJMMVQQUTAEWLP-VYIQJDKMSA-N 0 1 406.545 -0.857 50 0 HBAAMN CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)N(C)C1 ZINC000003830997 557499077 /nfs/dbraw/zinc/49/90/77/557499077.db2.gz OJMMVQQUTAEWLP-WLKMJGOVSA-N 0 1 406.545 -0.857 50 0 HBAAMN CCC[C@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)N(C)C1 ZINC000003830998 557499107 /nfs/dbraw/zinc/49/91/07/557499107.db2.gz OJMMVQQUTAEWLP-RNYKZQCXSA-N 0 1 406.545 -0.857 50 0 HBAAMN CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 ZINC000003977950 569255206 /nfs/dbraw/zinc/25/52/06/569255206.db2.gz OJMMVQQUTAEWLP-AWPVFWJPSA-N 0 1 406.545 -0.857 50 0 HBAAMN CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 ZINC000003977951 568931073 /nfs/dbraw/zinc/93/10/73/568931073.db2.gz OJMMVQQUTAEWLP-LPSAIEBYSA-N 0 1 406.545 -0.857 50 0 biogenic,in-man HBAAMN CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 ZINC000003982483 569060725 /nfs/dbraw/zinc/06/07/25/569060725.db2.gz OJMMVQQUTAEWLP-KIDUDLJLSA-N 0 1 406.545 -0.857 50 0 biogenic,fda HBAAMN CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 ZINC000004081954 568939173 /nfs/dbraw/zinc/93/91/73/568939173.db2.gz OJMMVQQUTAEWLP-WPMZVPFKSA-N 0 1 406.545 -0.857 50 0 biogenic HBAAMN COC(=O)[C@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C ZINC000004159330 1069104788 /nfs/dbraw/zinc/10/47/88/1069104788.db2.gz LWOGIKDMKDMDKI-SRCQZFHVSA-N 0 1 422.482 -0.803 50 0 HBAAMN COC(=O)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C ZINC000004159332 1069104594 /nfs/dbraw/zinc/10/45/94/1069104594.db2.gz LWOGIKDMKDMDKI-XGWLTEMNSA-N 0 1 422.482 -0.803 50 0 HBAAMN CCC[C@H]1C[C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 ZINC000005469936 560592544 /nfs/dbraw/zinc/59/25/44/560592544.db2.gz OJMMVQQUTAEWLP-KDXUHNGTSA-N 0 1 406.545 -0.857 50 0 HBAAMN CCC[C@H]1C[C@H](C(=O)N[C@H]([C@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 ZINC000005469942 560592508 /nfs/dbraw/zinc/59/25/08/560592508.db2.gz OJMMVQQUTAEWLP-SIQBUBMXSA-N 0 1 406.545 -0.857 50 0 HBAAMN Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)NCCN(CCO)CCO)cc1 ZINC000006597054 569069308 /nfs/dbraw/zinc/06/93/08/569069308.db2.gz LFUIEILKWGQWRJ-GOSISDBHSA-N 0 1 413.540 -0.059 50 0 HBAAMN Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)NCCN(CCO)CCO)cc1 ZINC000006597056 569069304 /nfs/dbraw/zinc/06/93/04/569069304.db2.gz LFUIEILKWGQWRJ-SFHVURJKSA-N 0 1 413.540 -0.059 50 0 HBAAMN Cn1c2ncn(CC(=O)NC[C@@H](c3ccco3)N3CCCC3)c2c(=O)n(C)c1=O ZINC000006657478 569082845 /nfs/dbraw/zinc/08/28/45/569082845.db2.gz INRFCZRKJZFHCZ-ZDUSSCGKSA-N 0 1 400.439 -0.020 50 0 HBAAMN Cn1c2ncn(CC(=O)NC[C@H](c3ccco3)N3CCCC3)c2c(=O)n(C)c1=O ZINC000006657479 569082885 /nfs/dbraw/zinc/08/28/85/569082885.db2.gz INRFCZRKJZFHCZ-CYBMUJFWSA-N 0 1 400.439 -0.020 50 0 HBAAMN Cn1cnc2c1c(=O)n(CC(=O)NC[C@@H](c1ccco1)N1CCCC1)c(=O)n2C ZINC000009377535 571253229 /nfs/dbraw/zinc/25/32/29/571253229.db2.gz DIBFVTRRRPUKRR-ZDUSSCGKSA-N 0 1 400.439 -0.020 50 0 HBAAMN Cn1cnc2c1c(=O)n(CC(=O)NC[C@H](c1ccco1)N1CCCC1)c(=O)n2C ZINC000009377536 571253119 /nfs/dbraw/zinc/25/31/19/571253119.db2.gz DIBFVTRRRPUKRR-CYBMUJFWSA-N 0 1 400.439 -0.020 50 0 HBAAMN NC(=O)[C@@H]1CCCN(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 ZINC000012972525 558489407 /nfs/dbraw/zinc/48/94/07/558489407.db2.gz FYYJHCPCTWDONC-MRXNPFEDSA-N 0 1 424.523 -0.479 50 0 HBAAMN NC(=O)[C@H]1CCCN(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 ZINC000012972527 558489357 /nfs/dbraw/zinc/48/93/57/558489357.db2.gz FYYJHCPCTWDONC-INIZCTEOSA-N 0 1 424.523 -0.479 50 0 HBAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)N[C@]21c2cc(Cl)ccc2NC1=O ZINC000013572903 558542688 /nfs/dbraw/zinc/54/26/88/558542688.db2.gz KJHSXFHMBDDTOP-NFWAQSGPSA-N 0 1 420.853 -0.028 50 0 HBAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@]21c2cc(Cl)ccc2NC1=O ZINC000013572905 558542676 /nfs/dbraw/zinc/54/26/76/558542676.db2.gz KJHSXFHMBDDTOP-OUFKLWKOSA-N 0 1 420.853 -0.028 50 0 HBAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)N[C@]21c2cccc(Cl)c2NC1=O ZINC000013574646 558543202 /nfs/dbraw/zinc/54/32/02/558543202.db2.gz PDGSHFYEXOKJPC-BNVDUDBASA-N 0 1 420.853 -0.028 50 0 HBAAMN CC(=O)Cn1c(=O)c2c(nc3n2cc(C)n3CCCN2CCOCC2)n(C)c1=O ZINC000013733148 558587650 /nfs/dbraw/zinc/58/76/50/558587650.db2.gz OADZYGFDBWASBM-UHFFFAOYSA-N 0 1 402.455 -0.231 50 0 HBAAMN Cc1ccc(S(=O)(=O)N2CCN3C(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H]3C2)cc1 ZINC000014530878 558655844 /nfs/dbraw/zinc/65/58/44/558655844.db2.gz ATUXRTUEUXWGNM-JKSUJKDBSA-N 0 1 403.464 -0.339 50 0 HBAAMN O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCN(S(=O)(=O)c3ccccc3F)C[C@H]12 ZINC000014755104 558671844 /nfs/dbraw/zinc/67/18/44/558671844.db2.gz NNRLMSXSWWIWRG-UONOGXRCSA-N 0 1 407.427 -0.509 50 0 HBAAMN O=C1C[C@H](N2CCC(C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)C(=O)N1 ZINC000015080834 558719020 /nfs/dbraw/zinc/71/90/20/558719020.db2.gz KCSQBQLFYWOUGL-INIZCTEOSA-N 0 1 414.528 -0.598 50 0 HBAAMN Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(C(=O)c2cc(C3CC3)[nH]n2)CC1 ZINC000015680624 568967591 /nfs/dbraw/zinc/96/75/91/568967591.db2.gz ZHAGQYPORYFUBO-UHFFFAOYSA-N 0 1 408.440 -0.881 50 0 HBAAMN O=S(=O)(c1ccc2c(c1)S(=O)(=O)NC=N2)N1CCN(c2ncccn2)CC1 ZINC000015682375 568968749 /nfs/dbraw/zinc/96/87/49/568968749.db2.gz MSOQXVMKFLIYAN-UHFFFAOYSA-N 0 1 408.465 -0.061 50 0 HBAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)N[C@@]21c2cc(Cl)ccc2NC1=O ZINC000016022118 558767808 /nfs/dbraw/zinc/76/78/08/558767808.db2.gz KJHSXFHMBDDTOP-IBWPGLOJSA-N 0 1 420.853 -0.028 50 0 HBAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@@]21c2cc(Cl)ccc2NC1=O ZINC000016022119 558767939 /nfs/dbraw/zinc/76/79/39/558767939.db2.gz KJHSXFHMBDDTOP-WGDDSDEBSA-N 0 1 420.853 -0.028 50 0 HBAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)N[C@@]21c2cccc(Cl)c2NC1=O ZINC000016024702 558768651 /nfs/dbraw/zinc/76/86/51/558768651.db2.gz PDGSHFYEXOKJPC-IPJQRFBASA-N 0 1 420.853 -0.028 50 0 HBAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@@]21c2cccc(Cl)c2NC1=O ZINC000016024704 558768613 /nfs/dbraw/zinc/76/86/13/558768613.db2.gz PDGSHFYEXOKJPC-PRKYJLDLSA-N 0 1 420.853 -0.028 50 0 HBAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)N[C@@]21c2cc(F)ccc2NC1=O ZINC000016025173 558769165 /nfs/dbraw/zinc/76/91/65/558769165.db2.gz RMMJLMWNKADNFU-IBWPGLOJSA-N 0 1 404.398 -0.542 50 0 HBAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@@]21c2cc(F)ccc2NC1=O ZINC000016025175 558769191 /nfs/dbraw/zinc/76/91/91/558769191.db2.gz RMMJLMWNKADNFU-WGDDSDEBSA-N 0 1 404.398 -0.542 50 0 HBAAMN NC(=O)CC[C@@H]1N[C@]2(c3ccccc3NC2=O)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 ZINC000016026509 569026567 /nfs/dbraw/zinc/02/65/67/569026567.db2.gz KLXOIGRIWSHALA-YZSUMWKZSA-N 0 1 412.446 -0.149 50 0 biogenic HBAAMN Cc1nc2c(c(C)c1CCC(=O)NCCN1CCN(C)CC1)c(=O)n(C)c(=O)n2C ZINC000020283920 568596963 /nfs/dbraw/zinc/59/69/63/568596963.db2.gz DCVNUTUSGGCSOY-UHFFFAOYSA-N 0 1 416.526 -0.455 50 0 HBAAMN Cn1c2nc(CN3CCN(Cc4ccccc4)CC3)n(CC(N)=O)c2c(=O)[nH]c1=O ZINC000020354964 558357206 /nfs/dbraw/zinc/35/72/06/558357206.db2.gz CVEXGECQGJWSOD-UHFFFAOYSA-N 0 1 411.466 -0.774 50 0 HBAAMN CN1CCN(CCNC(=O)[C@@H](CCS(C)(=O)=O)N2Cc3ccccc3C2=O)CC1 ZINC000020531498 568627266 /nfs/dbraw/zinc/62/72/66/568627266.db2.gz XDAQWPDETGOVPD-GOSISDBHSA-N 0 1 422.551 -0.191 50 0 HBAAMN CN1CCN(CCNC(=O)[C@H](CCS(C)(=O)=O)N2Cc3ccccc3C2=O)CC1 ZINC000020531499 568627406 /nfs/dbraw/zinc/62/74/06/568627406.db2.gz XDAQWPDETGOVPD-SFHVURJKSA-N 0 1 422.551 -0.191 50 0 HBAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@]21c2cccc(Cl)c2NC1=O ZINC000020566462 523807281 /nfs/dbraw/zinc/80/72/81/523807281.db2.gz PDGSHFYEXOKJPC-GNEJLTCGSA-N 0 1 420.853 -0.028 50 0 HBAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)N[C@]21c2cc(F)ccc2NC1=O ZINC000020567177 523807004 /nfs/dbraw/zinc/80/70/04/523807004.db2.gz RMMJLMWNKADNFU-NFWAQSGPSA-N 0 1 404.398 -0.542 50 0 HBAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@]21c2cc(F)ccc2NC1=O ZINC000020567179 523807105 /nfs/dbraw/zinc/80/71/05/523807105.db2.gz RMMJLMWNKADNFU-OUFKLWKOSA-N 0 1 404.398 -0.542 50 0 HBAAMN NC(=O)CC[C@@H]1N[C@]2(c3ccccc3NC2=O)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 ZINC000020758747 568642009 /nfs/dbraw/zinc/64/20/09/568642009.db2.gz KLXOIGRIWSHALA-ONBJRVCNSA-N 0 1 412.446 -0.149 50 0 biogenic HBAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)N[C@@]21c2cccc(C)c2NC1=O ZINC000020760352 568458066 /nfs/dbraw/zinc/45/80/66/568458066.db2.gz UEXJIPYCFBYMMO-AUKZQPGHSA-N 0 1 400.435 -0.373 50 0 biogenic HBAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@@]21c2cccc(C)c2NC1=O ZINC000020760356 568642127 /nfs/dbraw/zinc/64/21/27/568642127.db2.gz UEXJIPYCFBYMMO-IRHLFGLPSA-N 0 1 400.435 -0.373 50 0 biogenic HBAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)N[C@]21c2cccc(C)c2NC1=O ZINC000020760360 568642238 /nfs/dbraw/zinc/64/22/38/568642238.db2.gz UEXJIPYCFBYMMO-ZCQATVAHSA-N 0 1 400.435 -0.373 50 0 biogenic HBAAMN COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@]21c2cccc(C)c2NC1=O ZINC000020760365 568642184 /nfs/dbraw/zinc/64/21/84/568642184.db2.gz UEXJIPYCFBYMMO-CFEDGUPZSA-N 0 1 400.435 -0.373 50 0 biogenic HBAAMN CCCc1cc(=O)n2nc(N(C)CC(=O)NCCN3CCN(C)CC3)sc2n1 ZINC000021165571 568674607 /nfs/dbraw/zinc/67/46/07/568674607.db2.gz WTBBJLLASINXPT-UHFFFAOYSA-N 0 1 407.544 -0.097 50 0 HBAAMN C[N@@H+](C[C@@H](O)CNS(=O)(=O)[O-])C[C@@H](O)COc1ccc(Br)cc1 ZINC000022205842 1068369994 /nfs/dbraw/zinc/36/99/94/1068369994.db2.gz GCIRGNWSVGSJQW-NWDGAFQWSA-N 0 1 413.290 -0.126 50 0 HBAAMN C[N@H+](C[C@@H](O)COc1ccc(Br)cc1)C[C@H](O)CNS(=O)(=O)[O-] ZINC000022205845 1068369906 /nfs/dbraw/zinc/36/99/06/1068369906.db2.gz GCIRGNWSVGSJQW-VXGBXAGGSA-N 0 1 413.290 -0.126 50 0 HBAAMN COC(=O)[C@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C ZINC000022341471 1068450740 /nfs/dbraw/zinc/45/07/40/1068450740.db2.gz LWOGIKDMKDMDKI-ISTRZQFTSA-N 0 1 422.482 -0.803 50 0 HBAAMN 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