smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2nc(N3CC[NH+](C)CC3)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000000633243 557028192 /nfs/dbraw/zinc/02/81/92/557028192.db2.gz LIHMZBGJSICJOX-CQSZACIVSA-N 1 1 414.466 -0.385 50 0 HBAAMO Cn1c2nc(N3CC[NH+](C)CC3)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000000850894 557101044 /nfs/dbraw/zinc/10/10/44/557101044.db2.gz LIHMZBGJSICJOX-AWEZNQCLSA-N 1 1 414.466 -0.385 50 0 HBAAMO Cn1c2nc(N3CC[NH+](C)CC3)n(CCSc3ncccn3)c2c(=O)[nH]c1=O ZINC000002417855 569397530 /nfs/dbraw/zinc/39/75/30/569397530.db2.gz QNNQMLSPARZWGX-UHFFFAOYSA-N 1 1 402.484 -0.243 50 0 HBAAMO NC(=O)C1CC[NH+](CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000003422370 568900190 /nfs/dbraw/zinc/90/01/90/568900190.db2.gz BIGYXSRIHGGYEZ-UHFFFAOYSA-N 1 1 410.496 -0.157 50 0 HBAAMO 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@@H+](C)C1 ZINC000003830995 557499149 /nfs/dbraw/zinc/49/91/49/557499149.db2.gz OJMMVQQUTAEWLP-KFRBVKTCSA-N 1 1 406.545 -0.857 50 0 HBAAMO 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@@H+](C)C1 ZINC000003830996 557499033 /nfs/dbraw/zinc/49/90/33/557499033.db2.gz OJMMVQQUTAEWLP-VYIQJDKMSA-N 1 1 406.545 -0.857 50 0 HBAAMO 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@@H+](C)C1 ZINC000003830997 557499073 /nfs/dbraw/zinc/49/90/73/557499073.db2.gz OJMMVQQUTAEWLP-WLKMJGOVSA-N 1 1 406.545 -0.857 50 0 HBAAMO 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@@H+](C)C1 ZINC000003830998 557499104 /nfs/dbraw/zinc/49/91/04/557499104.db2.gz OJMMVQQUTAEWLP-RNYKZQCXSA-N 1 1 406.545 -0.857 50 0 HBAAMO 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@@H+](C)C1 ZINC000003977950 569255205 /nfs/dbraw/zinc/25/52/05/569255205.db2.gz OJMMVQQUTAEWLP-AWPVFWJPSA-N 1 1 406.545 -0.857 50 0 HBAAMO 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@@H+](C)C1 ZINC000003977951 568931071 /nfs/dbraw/zinc/93/10/71/568931071.db2.gz OJMMVQQUTAEWLP-LPSAIEBYSA-N 1 1 406.545 -0.857 50 0 biogenic,in-man HBAAMO 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@@H+](C)C1 ZINC000003982483 569060724 /nfs/dbraw/zinc/06/07/24/569060724.db2.gz OJMMVQQUTAEWLP-KIDUDLJLSA-N 1 1 406.545 -0.857 50 0 biogenic,fda HBAAMO 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@@H+](C)C1 ZINC000004081954 568939171 /nfs/dbraw/zinc/93/91/71/568939171.db2.gz OJMMVQQUTAEWLP-WPMZVPFKSA-N 1 1 406.545 -0.857 50 0 biogenic HBAAMO 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@@H+](C)C1 ZINC000005469936 560592543 /nfs/dbraw/zinc/59/25/43/560592543.db2.gz OJMMVQQUTAEWLP-KDXUHNGTSA-N 1 1 406.545 -0.857 50 0 HBAAMO 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@@H+](C)C1 ZINC000005469942 560592506 /nfs/dbraw/zinc/59/25/06/560592506.db2.gz OJMMVQQUTAEWLP-SIQBUBMXSA-N 1 1 406.545 -0.857 50 0 HBAAMO NC(=O)C1CC[NH+](CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccccc2)CC1 ZINC000008991500 571207164 /nfs/dbraw/zinc/20/71/64/571207164.db2.gz QJKPYZGYGBGFHZ-MRXNPFEDSA-N 1 1 401.467 -0.461 50 0 HBAAMO NC(=O)C1CC[NH+](CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccccc2)CC1 ZINC000008991501 571207178 /nfs/dbraw/zinc/20/71/78/571207178.db2.gz QJKPYZGYGBGFHZ-INIZCTEOSA-N 1 1 401.467 -0.461 50 0 HBAAMO Cn1c2nc(N3CC[NH+](C)CC3)n(CCSc3ncccn3)c2c(=O)n(C)c1=O ZINC000009392058 557841365 /nfs/dbraw/zinc/84/13/65/557841365.db2.gz RHUQMUXABKECTB-UHFFFAOYSA-N 1 1 416.511 -0.232 50 0 HBAAMO COCC[NH+](CCOC)CC(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1 ZINC000012745390 568931299 /nfs/dbraw/zinc/93/12/99/568931299.db2.gz XJJIVYVXPRLFGB-UHFFFAOYSA-N 1 1 418.516 -0.281 50 0 HBAAMO CCNC(=O)NC(=O)C[NH+]1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000012871164 569013254 /nfs/dbraw/zinc/01/32/54/569013254.db2.gz YUKXMQHYNLBIHT-UHFFFAOYSA-N 1 1 411.484 -0.170 50 0 HBAAMO NC(=O)[C@@H]1CCC[N@@H+](CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 ZINC000012972525 558489404 /nfs/dbraw/zinc/48/94/04/558489404.db2.gz FYYJHCPCTWDONC-MRXNPFEDSA-N 1 1 424.523 -0.479 50 0 HBAAMO NC(=O)[C@H]1CCC[N@@H+](CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 ZINC000012972527 558489355 /nfs/dbraw/zinc/48/93/55/558489355.db2.gz FYYJHCPCTWDONC-INIZCTEOSA-N 1 1 424.523 -0.479 50 0 HBAAMO Cn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)N1CC[NH+](Cc3ccccc3)CC1)C(=O)N2 ZINC000013687037 558570209 /nfs/dbraw/zinc/57/02/09/558570209.db2.gz DCXSUPIYONNDOF-HNNXBMFYSA-N 1 1 411.462 -0.146 50 0 HBAAMO C[C@@H]1C[N@@H+](C(C)(C)CNC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)C[C@H](C)O1 ZINC000014334631 569259614 /nfs/dbraw/zinc/25/96/14/569259614.db2.gz FWMRAXSDLHQQFN-OKILXGFUSA-N 1 1 420.514 -0.172 50 0 HBAAMO C[C@@H]1C[N@H+](C(C)(C)CNC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)C[C@H](C)O1 ZINC000014334631 569259613 /nfs/dbraw/zinc/25/96/13/569259613.db2.gz FWMRAXSDLHQQFN-OKILXGFUSA-N 1 1 420.514 -0.172 50 0 HBAAMO COCCN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000015868898 558759517 /nfs/dbraw/zinc/75/95/17/558759517.db2.gz DWTKKZNIYSXAKU-UHFFFAOYSA-N 1 1 405.542 -0.133 50 0 HBAAMO CCN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(OC)ccc1OC ZINC000015868909 558759582 /nfs/dbraw/zinc/75/95/82/558759582.db2.gz ZZHBRAPHWLKNGX-UHFFFAOYSA-N 1 1 421.541 -0.051 50 0 HBAAMO COCCCN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccccc1 ZINC000015868971 558759540 /nfs/dbraw/zinc/75/95/40/558759540.db2.gz LDTHFMSEUXGXJO-UHFFFAOYSA-N 1 1 405.542 -0.051 50 0 HBAAMO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(N)=O)[NH2+][C@@]21c2cc(C)cc(C)c2NC1=O ZINC000016021985 558767582 /nfs/dbraw/zinc/76/75/82/558767582.db2.gz CNDRAIMKSNTWMT-AUKZQPGHSA-N 1 1 400.435 -0.454 50 0 HBAAMO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(N)=O)[NH2+][C@@]21c2cc(C)cc(C)c2NC1=O ZINC000016021986 558767570 /nfs/dbraw/zinc/76/75/70/558767570.db2.gz CNDRAIMKSNTWMT-IRHLFGLPSA-N 1 1 400.435 -0.454 50 0 HBAAMO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(N)=O)[NH2+][C@@]21c2cc(Cl)ccc2NC1=O ZINC000016022157 558767951 /nfs/dbraw/zinc/76/79/51/558767951.db2.gz GYFQSWKDJHXCSE-IBWPGLOJSA-N 1 1 420.853 -0.028 50 0 HBAAMO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(N)=O)[NH2+][C@@]21c2cc(Cl)ccc2NC1=O ZINC000016022158 558767788 /nfs/dbraw/zinc/76/77/88/558767788.db2.gz GYFQSWKDJHXCSE-WGDDSDEBSA-N 1 1 420.853 -0.028 50 0 HBAAMO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(N)=O)[NH2+][C@@]21c2cccc(Cl)c2NC1=O ZINC000016022302 558768194 /nfs/dbraw/zinc/76/81/94/558768194.db2.gz GSDGFNFEDLYXEK-OVNJVVJPSA-N 1 1 406.826 -0.418 50 0 HBAAMO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(N)=O)[NH2+][C@@]21c2cccc(Cl)c2NC1=O ZINC000016022303 558768128 /nfs/dbraw/zinc/76/81/28/558768128.db2.gz GSDGFNFEDLYXEK-UQGFQMMYSA-N 1 1 406.826 -0.418 50 0 HBAAMO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(N)=O)[NH2+][C@@]21c2cc(F)ccc2NC1=O ZINC000016024481 558768705 /nfs/dbraw/zinc/76/87/05/558768705.db2.gz ZTJIZSGNDDFULD-IBWPGLOJSA-N 1 1 404.398 -0.542 50 0 HBAAMO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(N)=O)[NH2+][C@@]21c2cc(F)ccc2NC1=O ZINC000016024483 558768629 /nfs/dbraw/zinc/76/86/29/558768629.db2.gz ZTJIZSGNDDFULD-WGDDSDEBSA-N 1 1 404.398 -0.542 50 0 HBAAMO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(N)=O)[NH2+][C@@]21c2cc(Cl)ccc2NC1=O ZINC000016024975 558768862 /nfs/dbraw/zinc/76/88/62/558768862.db2.gz FTQQVQMCRJCVCG-IUWMUCMRSA-N 1 1 406.826 -0.418 50 0 HBAAMO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(N)=O)[NH2+][C@@]21c2cc(Cl)ccc2NC1=O ZINC000016024976 558768949 /nfs/dbraw/zinc/76/89/49/558768949.db2.gz FTQQVQMCRJCVCG-KTMFAHBVSA-N 1 1 406.826 -0.418 50 0 HBAAMO Cc1ccc(Cn2c3c(nc2N2CC[NH+](CCO)CC2)n(C)c(=O)n(C)c3=O)cc1 ZINC000019210502 558848230 /nfs/dbraw/zinc/84/82/30/558848230.db2.gz FQMTUKCBDXRCSO-UHFFFAOYSA-N 1 1 412.494 -0.095 50 0 biogenic HBAAMO CCOc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CC[NH+](C)CC2)cc1 ZINC000019818677 558288922 /nfs/dbraw/zinc/28/89/22/558288922.db2.gz HIKRBGMIELMTEO-SFHVURJKSA-N 1 1 417.510 -0.012 50 0 HBAAMO CCOc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CC[NH+](C)CC2)cc1 ZINC000019818678 558288911 /nfs/dbraw/zinc/28/89/11/558288911.db2.gz HIKRBGMIELMTEO-GOSISDBHSA-N 1 1 417.510 -0.012 50 0 HBAAMO Cn1c2nc(N3CC[NH+](CCO)CC3)n(Cc3ccccc3F)c2c(=O)[nH]c1=O ZINC000020026540 527121282 /nfs/dbraw/zinc/12/12/82/527121282.db2.gz FIBWFPHASLAUAF-UHFFFAOYSA-N 1 1 402.430 -0.275 50 0 HBAAMO COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CC[NH+](C)CC2)cc1 ZINC000020028469 524522284 /nfs/dbraw/zinc/52/22/84/524522284.db2.gz HGZZVRZDDWBDGZ-KRWDZBQOSA-N 1 1 403.483 -0.402 50 0 HBAAMO COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CC[NH+](C)CC2)cc1 ZINC000020028470 558322786 /nfs/dbraw/zinc/32/27/86/558322786.db2.gz HGZZVRZDDWBDGZ-QGZVFWFLSA-N 1 1 403.483 -0.402 50 0 HBAAMO CC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CC[NH+](C)CC2)cc1 ZINC000020028471 558322739 /nfs/dbraw/zinc/32/27/39/558322739.db2.gz GGPNPSATKIPSDG-SFHVURJKSA-N 1 1 415.494 -0.208 50 0 HBAAMO CC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CC[NH+](C)CC2)cc1 ZINC000020028472 558322876 /nfs/dbraw/zinc/32/28/76/558322876.db2.gz GGPNPSATKIPSDG-GOSISDBHSA-N 1 1 415.494 -0.208 50 0 HBAAMO O=C(CCNC(=O)Cn1cnc2ccccc2c1=O)NCCC[NH+]1CCOCC1 ZINC000020103679 568587932 /nfs/dbraw/zinc/58/79/32/568587932.db2.gz BGXBASFJHMDLKQ-UHFFFAOYSA-N 1 1 401.467 -0.259 50 0 HBAAMO C[NH+]1CCN(C(=O)CN2c3cc(S(=O)(=O)N4CCCC4)ccc3OCC2=O)CC1 ZINC000020279711 568596666 /nfs/dbraw/zinc/59/66/66/568596666.db2.gz SOCHCJJHGYPYSV-UHFFFAOYSA-N 1 1 422.507 -0.030 50 0 HBAAMO C[C@@H](NC(=O)C(=O)NCCN1CCOCC1)[C@H](c1cccs1)N1CC[NH+](C)CC1 ZINC000020287669 568597308 /nfs/dbraw/zinc/59/73/08/568597308.db2.gz XFGUIZPWTAPUBR-SJLPKXTDSA-N 1 1 423.583 -0.010 50 0 HBAAMO C[C@H](NC(=O)C(=O)NCCN1CCOCC1)[C@H](c1cccs1)N1CC[NH+](C)CC1 ZINC000020287672 568597250 /nfs/dbraw/zinc/59/72/50/568597250.db2.gz XFGUIZPWTAPUBR-FUHWJXTLSA-N 1 1 423.583 -0.010 50 0 HBAAMO C[C@@H](NC(=O)C(=O)NCCN1CCOCC1)[C@@H](c1cccs1)N1CC[NH+](C)CC1 ZINC000020287674 525044027 /nfs/dbraw/zinc/04/40/27/525044027.db2.gz XFGUIZPWTAPUBR-AEFFLSMTSA-N 1 1 423.583 -0.010 50 0 HBAAMO C[C@H](NC(=O)C(=O)NCCN1CCOCC1)[C@@H](c1cccs1)N1CC[NH+](C)CC1 ZINC000020287677 568597173 /nfs/dbraw/zinc/59/71/73/568597173.db2.gz XFGUIZPWTAPUBR-WMZOPIPTSA-N 1 1 423.583 -0.010 50 0 HBAAMO Cn1c2nc(N3CC[NH+](CCO)CC3)n(CCOc3ccccc3)c2c(=O)[nH]c1=O ZINC000020357988 569282991 /nfs/dbraw/zinc/28/29/91/569282991.db2.gz NIPVNHGQIVRMII-UHFFFAOYSA-N 1 1 414.466 -0.383 50 0 HBAAMO O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@H](c1cccnc1)N1CCOCC1 ZINC000020485426 568612947 /nfs/dbraw/zinc/61/29/47/568612947.db2.gz ANOYOZXTYISVRL-GOSISDBHSA-N 1 1 405.499 -0.590 50 0 HBAAMO O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@@H](c1cccnc1)N1CCOCC1 ZINC000020485429 527669960 /nfs/dbraw/zinc/66/99/60/527669960.db2.gz 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