smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O ZINC000004217451 209472520 /nfs/dbraw/zinc/47/25/20/209472520.db2.gz LMXOHSDXUQEUSF-YECHIGJVSA-N 1 0 381.393 -2.063 50 0 in-man,metabolite GAAARO C[NH+](C)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccccc1 ZINC000004328821 570573331 /nfs/dbraw/zinc/57/33/31/570573331.db2.gz NSUVABIAWPJUNC-CQSZACIVSA-N 1 0 384.458 -1.172 50 0 GAAARO C[NH+](C)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccccc1 ZINC000004328822 570573511 /nfs/dbraw/zinc/57/35/11/570573511.db2.gz NSUVABIAWPJUNC-AWEZNQCLSA-N 1 0 384.458 -1.172 50 0 GAAARO Cn1c2[nH]c(N3CCN(C(=O)C[NH+]4CCCC4)CC3)nc2c(=O)n(C)c1=O ZINC000004741471 570400832 /nfs/dbraw/zinc/40/08/32/570400832.db2.gz VXOXBIXHIPNFPB-UHFFFAOYSA-N 1 0 375.433 -1.295 50 0 GAAARO CCOC(=O)CNC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1 ZINC000005247454 1073937492 /nfs/dbraw/zinc/93/74/92/1073937492.db2.gz PMLGGZMLLPJQAS-BXUZGUMPSA-N 1 0 394.428 -1.438 50 0 GAAARO CCOC(=O)CNC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000005247455 1073937561 /nfs/dbraw/zinc/93/75/61/1073937561.db2.gz PMLGGZMLLPJQAS-RISCZKNCSA-N 1 0 394.428 -1.438 50 0 GAAARO CCOC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1 ZINC000005247456 1073937678 /nfs/dbraw/zinc/93/76/78/1073937678.db2.gz PMLGGZMLLPJQAS-SMDDNHRTSA-N 1 0 394.428 -1.438 50 0 GAAARO CCOC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000005247457 1073937599 /nfs/dbraw/zinc/93/75/99/1073937599.db2.gz PMLGGZMLLPJQAS-FZMZJTMJSA-N 1 0 394.428 -1.438 50 0 GAAARO C[NH+](C)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cccs1 ZINC000009600503 209286932 /nfs/dbraw/zinc/28/69/32/209286932.db2.gz IMNFGLQRCMTIFP-LLVKDONJSA-N 1 0 390.487 -1.111 50 0 GAAARO C[NH+](C)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cccs1 ZINC000009600504 530176989 /nfs/dbraw/zinc/17/69/89/530176989.db2.gz IMNFGLQRCMTIFP-NSHDSACASA-N 1 0 390.487 -1.111 50 0 GAAARO [NH3+]CCCCCCNc1nc2c(nc[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000013424993 570754178 /nfs/dbraw/zinc/75/41/78/570754178.db2.gz LLZUUOCTFORBDZ-ADGXKJENSA-N 1 0 382.421 -1.338 50 0 GAAARO Cn1c(=O)cc(N2CCC(C(=O)NCCN3CC[NH+](C)CC3)CC2)n(C)c1=O ZINC000033124351 1074909463 /nfs/dbraw/zinc/90/94/63/1074909463.db2.gz JOUIJSWECAPYHZ-UHFFFAOYSA-N 1 0 392.504 -1.336 50 0 GAAARO C[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000035131379 570239154 /nfs/dbraw/zinc/23/91/54/570239154.db2.gz JVTMTFMMMHAPCR-MRVWCRGKSA-N 1 0 392.460 -1.106 50 0 biogenic GAAARO CN(C)C(=O)CN1CCN(C(=O)[C@@]23C[NH2+]C[C@@H]2CN(C(=O)C2CC2)C3)CC1 ZINC000065420670 570767383 /nfs/dbraw/zinc/76/73/83/570767383.db2.gz NYOLMZVRQDSGNM-DNVCBOLYSA-N 1 0 377.489 -1.323 50 0 GAAARO CN(C)S(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)CC1 ZINC000065489128 530075149 /nfs/dbraw/zinc/07/51/49/530075149.db2.gz WYGBNPVAGLSVGR-CYBMUJFWSA-N 1 0 375.495 -1.653 50 0 GAAARO CN(C)S(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)CC1 ZINC000065489132 222132012 /nfs/dbraw/zinc/13/20/12/222132012.db2.gz WYGBNPVAGLSVGR-ZDUSSCGKSA-N 1 0 375.495 -1.653 50 0 GAAARO Cn1cnc2c1c(=O)n(CC(=O)N1CCN(C(=O)C[NH+](C)C)CC1)c(=O)n2C ZINC000069950373 211040938 /nfs/dbraw/zinc/04/09/38/211040938.db2.gz JBKBIJCISZCYPY-UHFFFAOYSA-N 1 0 391.432 -2.334 50 0 GAAARO C[S@+](CC[C@@H]([NH3+])C(=O)[O-])C[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000071755549 1076544018 /nfs/dbraw/zinc/54/40/18/1076544018.db2.gz MEFKEPWMEQBLKI-IMPXAZBOSA-O 1 0 399.453 -1.922 50 0 GAAARO C[S@+](CC[C@@H]([NH3+])C(=O)[O-])C[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O ZINC000071755550 1076543980 /nfs/dbraw/zinc/54/39/80/1076543980.db2.gz MEFKEPWMEQBLKI-BXDIYYQBSA-O 1 0 399.453 -1.922 50 0 GAAARO C[S@@+](CC[C@@H]([NH3+])C(=O)[O-])C[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000071755562 1076543964 /nfs/dbraw/zinc/54/39/64/1076543964.db2.gz MEFKEPWMEQBLKI-BCTNDWTLSA-O 1 0 399.453 -1.922 50 0 GAAARO C[S@@+](CC[C@@H]([NH3+])C(=O)[O-])C[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O ZINC000071755563 1076544006 /nfs/dbraw/zinc/54/40/06/1076544006.db2.gz MEFKEPWMEQBLKI-SDHDHJATSA-O 1 0 399.453 -1.922 50 0 GAAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C[NH3+])C(N)=O ZINC000071774819 222197024 /nfs/dbraw/zinc/19/70/24/222197024.db2.gz IFEVEAFBRRTUJT-GJZGRUSLSA-N 1 0 391.472 -1.195 50 0 GAAARO CC(=O)N1CCC([NH2+][C@@H]2CC[C@@H]2NC(=O)Cc2c[nH]c(=O)n(C)c2=O)CC1 ZINC000072428479 205348527 /nfs/dbraw/zinc/34/85/27/205348527.db2.gz BMKVQZNTOXGUAR-CABCVRRESA-N 1 0 377.445 -1.136 50 0 GAAARO CN1CCN(S(=O)(=O)c2ccc3c(c2)CCN(C(=O)[C@@H]([NH3+])CO)C3)CC1 ZINC000077303836 222278440 /nfs/dbraw/zinc/27/84/40/222278440.db2.gz CQVYKOTXNLXTRM-INIZCTEOSA-N 1 0 382.486 -1.173 50 0 GAAARO C[NH+](C)CCN1CC2(CCN(C(=O)Cc3c[nH]c(=O)[nH]c3=O)CC2)OC1=O ZINC000077427839 211132958 /nfs/dbraw/zinc/13/29/58/211132958.db2.gz IVPRRWJVHDPXRP-UHFFFAOYSA-N 1 0 379.417 -1.019 50 0 GAAARO C[NH2+]CCN1C(=O)CC[C@H]2CN(C(=O)Cn3cc(C)c(=O)[nH]c3=O)CC[C@H]21 ZINC000077440792 211133978 /nfs/dbraw/zinc/13/39/78/211133978.db2.gz QMSSQIVSKKGDQI-UONOGXRCSA-N 1 0 377.445 -1.096 50 0 GAAARO CN1CCN(S(=O)(=O)c2ccc3c(c2)CN(C(=O)[C@@H]([NH3+])CO)CC3)CC1 ZINC000077517933 208049940 /nfs/dbraw/zinc/04/99/40/208049940.db2.gz DUHGGZRWZFIGNW-INIZCTEOSA-N 1 0 382.486 -1.173 50 0 GAAARO C[C@@H]1C[N@@H+](C[C@@H]2CN(C(=O)c3cc(=O)n(C)c(=O)n3C)C[C@@H]2CO)C[C@H](C)O1 ZINC000091624891 571019094 /nfs/dbraw/zinc/01/90/94/571019094.db2.gz TXWZIJFIZJRPOX-LXTVHRRPSA-N 1 0 394.472 -1.126 50 0 GAAARO Cn1nnnc1SCCNC(=O)[C@H]1C[NH2+]C[C@H](C(=O)N2CCOCC2)C1 ZINC000092045470 211214476 /nfs/dbraw/zinc/21/44/76/211214476.db2.gz QZLSJCCLRMRWSH-VXGBXAGGSA-N 1 0 383.478 -1.497 50 0 GAAARO COCC[N@H+](C)C[C@H]1C[C@H](CO)CN(C(=O)c2cc(=O)n(C)c(=O)n2C)C1 ZINC000092097437 211217437 /nfs/dbraw/zinc/21/74/37/211217437.db2.gz LNBDXDLEGUZNTP-KGLIPLIRSA-N 1 0 382.461 -1.267 50 0 GAAARO CN1CC[NH+]([C@H]2CCN(C(=O)Cc3c[nH]c(=O)[nH]c3=O)C[C@H]2CCCO)CC1 ZINC000095503189 571077175 /nfs/dbraw/zinc/07/71/75/571077175.db2.gz UFZPWEAFWRNCCE-ZBFHGGJFSA-N 1 0 393.488 -1.157 50 0 GAAARO COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)[C@@H]1C[C@@H](O)C[NH2+]1)CC2 ZINC000095508676 222340110 /nfs/dbraw/zinc/34/01/10/222340110.db2.gz SNPHYMNQTGOLHS-OCCSQVGLSA-N 1 0 377.445 -1.019 50 0 GAAARO CCOC(=O)N1CCN(C(=O)Cn2ncc(N3CC[NH2+]CC3)cc2=O)CC1 ZINC000095518580 136181049 /nfs/dbraw/zinc/18/10/49/136181049.db2.gz IIGDMUGBPLNDLG-UHFFFAOYSA-N 1 0 378.433 -1.046 50 0 GAAARO Cn1c(CN2CC[NH+](C)CC2)nnc1C1CCN(C(=O)Cn2ncnn2)CC1 ZINC000096163582 222394818 /nfs/dbraw/zinc/39/48/18/222394818.db2.gz GJHHKALMJJMPRS-UHFFFAOYSA-N 1 0 388.480 -1.045 50 0 GAAARO Cn1nnnc1SCCNC(=O)[C@H]1C[NH2+]C[C@@H](C(=O)N2CCOCC2)C1 ZINC000096167208 208283564 /nfs/dbraw/zinc/28/35/64/208283564.db2.gz QZLSJCCLRMRWSH-NEPJUHHUSA-N 1 0 383.478 -1.497 50 0 GAAARO O=c1[nH]cnc2c1nc(N1CCN(CCO)CC1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000101101046 570813235 /nfs/dbraw/zinc/81/32/35/570813235.db2.gz NSJDMSBFUJXXCX-CKRXIKOQSA-N 1 0 396.404 -3.155 50 0 biogenic GAAARO [NH3+]CCCCCCNc1nc2c(nc[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000103133647 570876707 /nfs/dbraw/zinc/87/67/07/570876707.db2.gz LLZUUOCTFORBDZ-CKRXIKOQSA-N 1 0 382.421 -1.338 50 0 GAAARO [NH3+]CCCCCCNc1nc2c(nc[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000200727210 570728671 /nfs/dbraw/zinc/72/86/71/570728671.db2.gz LLZUUOCTFORBDZ-SDBHATRESA-N 1 0 382.421 -1.338 50 0 GAAARO O=C(CN1CCN(C(=O)[C@@H]2CC[C@@H](C3CC3)[NH2+]2)CC1)N[C@H]1CCS(=O)(=O)C1 ZINC000653121179 1073562819 /nfs/dbraw/zinc/56/28/19/1073562819.db2.gz OQNQGQUUVGFZEI-JYJNAYRXSA-N 1 0 398.529 -1.036 50 0 GAAARO O=C(CN1CCN(C(=O)[C@@H]2CC[C@H](C3CC3)[NH2+]2)CC1)N[C@@H]1CCS(=O)(=O)C1 ZINC000653121182 1073562644 /nfs/dbraw/zinc/56/26/44/1073562644.db2.gz OQNQGQUUVGFZEI-OAGGEKHMSA-N 1 0 398.529 -1.036 50 0 GAAARO O=C(CN1CCN(C(=O)[C@@H]2CC[C@@H](C3CC3)[NH2+]2)CC1)N[C@@H]1CCS(=O)(=O)C1 ZINC000653121184 1073563031 /nfs/dbraw/zinc/56/30/31/1073563031.db2.gz OQNQGQUUVGFZEI-PMPSAXMXSA-N 1 0 398.529 -1.036 50 0 GAAARO O=C(CN1CCN(C(=O)[C@@H]2CC[C@H](C3CC3)[NH2+]2)CC1)N[C@H]1CCS(=O)(=O)C1 ZINC000653121186 1073562900 /nfs/dbraw/zinc/56/29/00/1073562900.db2.gz OQNQGQUUVGFZEI-XHSDSOJGSA-N 1 0 398.529 -1.036 50 0 GAAARO CCN1C(=O)CO[C@H](C(=O)N(C)CC(=O)N2CC[NH2+]CC2)[C@H]1c1cnn(C)c1 ZINC000662401192 1073563669 /nfs/dbraw/zinc/56/36/69/1073563669.db2.gz PLFZXLJZIOJTHS-SJORKVTESA-N 1 0 392.460 -1.401 50 0 GAAARO C[NH+](C)CC(=O)N1CCOC2(CCN(C(=O)CNS(C)(=O)=O)CC2)C1 ZINC000823676246 1074906640 /nfs/dbraw/zinc/90/66/40/1074906640.db2.gz DGTCIFVDCQXNHT-UHFFFAOYSA-N 1 0 376.479 -1.683 50 0 GAAARO CN1CCNC(=O)C[C@H]2C[NH2+]C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O ZINC000952856530 1075089152 /nfs/dbraw/zinc/08/91/52/1075089152.db2.gz JTHCPBMUIGQOMS-SWLSCSKDSA-N 1 0 385.428 -1.160 50 0 GAAARO