smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+][C@@H](CCC(=O)N[C@@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000003874914 557852481 /nfs/dbraw/zinc/85/24/81/557852481.db2.gz OAWORKDPTSAMBZ-STQMWFEESA-N -1 0 442.450 -0.294 50 5 in-vivo IBBARM [NH3+][C@@H](CCC(=O)N[C@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000003874915 569456734 /nfs/dbraw/zinc/45/67/34/569456734.db2.gz OAWORKDPTSAMBZ-QWHCGFSZSA-N -1 0 442.450 -0.294 50 5 in-vivo IBBARM [NH3+][C@H](CCC(=O)N[C@@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000003874916 569456766 /nfs/dbraw/zinc/45/67/66/569456766.db2.gz OAWORKDPTSAMBZ-OLZOCXBDSA-N -1 0 442.450 -0.294 50 5 IBBARM [NH3+][C@H](CCC(=O)N[C@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000003874917 569456727 /nfs/dbraw/zinc/45/67/27/569456727.db2.gz OAWORKDPTSAMBZ-CHWSQXEVSA-N -1 0 442.450 -0.294 50 5 IBBARM 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AJGSPZCTZVQHKB-JFXJWUOYSA-N -1 0 439.406 -0.346 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](C)n3cc([N+](=O)[O-])cn3)[C@H]2SC1 ZINC000008715754 569471077 /nfs/dbraw/zinc/47/10/77/569471077.db2.gz AJGSPZCTZVQHKB-QRPAFPMESA-N -1 0 439.406 -0.346 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCn3cc([N+](=O)[O-])cn3)[C@H]2SC1 ZINC000008815635 569476761 /nfs/dbraw/zinc/47/67/61/569476761.db2.gz FGXKCEWQLKCEEP-IUODEOHRSA-N -1 0 439.406 -0.517 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCn3cc([N+](=O)[O-])cn3)[C@@H]2SC1 ZINC000008815636 569476749 /nfs/dbraw/zinc/47/67/49/569476749.db2.gz FGXKCEWQLKCEEP-DOMZBBRYSA-N -1 0 439.406 -0.517 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCn3cc([N+](=O)[O-])cn3)[C@H]2SC1 ZINC000008815637 569476796 /nfs/dbraw/zinc/47/67/96/569476796.db2.gz FGXKCEWQLKCEEP-SWLSCSKDSA-N -1 0 439.406 -0.517 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCn3cc([N+](=O)[O-])cn3)[C@@H]2SC1 ZINC000008815638 569476751 /nfs/dbraw/zinc/47/67/51/569476751.db2.gz FGXKCEWQLKCEEP-WFASDCNBSA-N -1 0 439.406 -0.517 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cn3cc([N+](=O)[O-])c(C)n3)[C@H]2SC1 ZINC000008815653 569476741 /nfs/dbraw/zinc/47/67/41/569476741.db2.gz AFNCFCBCZJEUGI-SWLSCSKDSA-N -1 0 439.406 -0.599 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3cc([N+](=O)[O-])c(C)n3)[C@H]2SC1 ZINC000008815654 569476763 /nfs/dbraw/zinc/47/67/63/569476763.db2.gz AFNCFCBCZJEUGI-IUODEOHRSA-N -1 0 439.406 -0.599 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cn3cc([N+](=O)[O-])c(C)n3)[C@@H]2SC1 ZINC000008815655 569476730 /nfs/dbraw/zinc/47/67/30/569476730.db2.gz AFNCFCBCZJEUGI-WFASDCNBSA-N -1 0 439.406 -0.599 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3cc([N+](=O)[O-])c(C)n3)[C@@H]2SC1 ZINC000008815656 569476736 /nfs/dbraw/zinc/47/67/36/569476736.db2.gz AFNCFCBCZJEUGI-DOMZBBRYSA-N -1 0 439.406 -0.599 50 5 IBBARM CCn1cc([N+](=O)[O-])c(C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@H]23)n1 ZINC000009201495 569511183 /nfs/dbraw/zinc/51/11/83/569511183.db2.gz CBCWDEYFYVTWCG-XHDPSFHLSA-N -1 0 439.406 -0.274 50 5 IBBARM CCn1cc([N+](=O)[O-])c(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@H]23)n1 ZINC000009201502 569511180 /nfs/dbraw/zinc/51/11/80/569511180.db2.gz CBCWDEYFYVTWCG-IAQYHMDHSA-N -1 0 439.406 -0.274 50 5 IBBARM CCn1cc([N+](=O)[O-])c(C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]23)n1 ZINC000009201506 569511158 /nfs/dbraw/zinc/51/11/58/569511158.db2.gz CBCWDEYFYVTWCG-NHYWBVRUSA-N -1 0 439.406 -0.274 50 5 IBBARM CCn1cc([N+](=O)[O-])c(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]23)n1 ZINC000009201512 569511140 /nfs/dbraw/zinc/51/11/40/569511140.db2.gz CBCWDEYFYVTWCG-ABAIWWIYSA-N -1 0 439.406 -0.274 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](C)n3cc([N+](=O)[O-])cn3)[C@@H]2SC1 ZINC000012650160 519755322 /nfs/dbraw/zinc/75/53/22/519755322.db2.gz AJGSPZCTZVQHKB-AKNJWJSBSA-N -1 0 439.406 -0.346 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](C)n3cc([N+](=O)[O-])cn3)[C@@H]2SC1 ZINC000012650163 519755288 /nfs/dbraw/zinc/75/52/88/519755288.db2.gz AJGSPZCTZVQHKB-NVNFVWPKSA-N -1 0 439.406 -0.346 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3c([N+](=O)[O-])c(C)nn3C)[C@@H]2SC1 ZINC000013640290 556705064 /nfs/dbraw/zinc/70/50/64/556705064.db2.gz UICAQVQBCBAGDS-VFZGTOFNSA-N -1 0 439.406 -0.448 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3c([N+](=O)[O-])c(C)nn3C)[C@H]2SC1 ZINC000013640292 556705136 /nfs/dbraw/zinc/70/51/36/556705136.db2.gz UICAQVQBCBAGDS-BJOHPYRUSA-N -1 0 439.406 -0.448 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3c([N+](=O)[O-])c(C)nn3C)[C@@H]2SC1 ZINC000013640295 556705127 /nfs/dbraw/zinc/70/51/27/556705127.db2.gz UICAQVQBCBAGDS-PSLIRLAXSA-N -1 0 439.406 -0.448 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3c([N+](=O)[O-])c(C)nn3C)[C@H]2SC1 ZINC000013640297 556705139 /nfs/dbraw/zinc/70/51/39/556705139.db2.gz UICAQVQBCBAGDS-RFAUZJTJSA-N -1 0 439.406 -0.448 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3nn(C)c(C)c3[N+](=O)[O-])[C@@H]2SC1 ZINC000013640379 556705058 /nfs/dbraw/zinc/70/50/58/556705058.db2.gz KMWRGWSHLZMDRA-BONVTDFDSA-N -1 0 439.406 -0.448 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3nn(C)c(C)c3[N+](=O)[O-])[C@H]2SC1 ZINC000013640381 556705122 /nfs/dbraw/zinc/70/51/22/556705122.db2.gz KMWRGWSHLZMDRA-ZUZCIYMTSA-N -1 0 439.406 -0.448 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3nn(C)c(C)c3[N+](=O)[O-])[C@@H]2SC1 ZINC000013640383 556705131 /nfs/dbraw/zinc/70/51/31/556705131.db2.gz KMWRGWSHLZMDRA-BMIGLBTASA-N -1 0 439.406 -0.448 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3nn(C)c(C)c3[N+](=O)[O-])[C@H]2SC1 ZINC000013640385 556705141 /nfs/dbraw/zinc/70/51/41/556705141.db2.gz KMWRGWSHLZMDRA-MEBBXXQBSA-N -1 0 439.406 -0.448 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cn3cc([N+](=O)[O-])nc3C)[C@@H]2SC1 ZINC000013640475 556705126 /nfs/dbraw/zinc/70/51/26/556705126.db2.gz UMHBPVVXBCBDIE-WFASDCNBSA-N -1 0 439.406 -0.599 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cn3cc([N+](=O)[O-])nc3C)[C@H]2SC1 ZINC000013640477 556705081 /nfs/dbraw/zinc/70/50/81/556705081.db2.gz UMHBPVVXBCBDIE-SWLSCSKDSA-N -1 0 439.406 -0.599 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3cc([N+](=O)[O-])nc3C)[C@@H]2SC1 ZINC000013640479 556705101 /nfs/dbraw/zinc/70/51/01/556705101.db2.gz UMHBPVVXBCBDIE-DOMZBBRYSA-N -1 0 439.406 -0.599 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3cc([N+](=O)[O-])nc3C)[C@H]2SC1 ZINC000013640481 556705142 /nfs/dbraw/zinc/70/51/42/556705142.db2.gz UMHBPVVXBCBDIE-IUODEOHRSA-N -1 0 439.406 -0.599 50 5 IBBARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3nn(C)cc3[N+](=O)[O-])[C@@H]2SC1 ZINC000013958065 557006460 /nfs/dbraw/zinc/00/64/60/557006460.db2.gz ZDWFTVRPWIBGJK-HZMBPMFUSA-N -1 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/nfs/dbraw/zinc/17/38/35/569173835.db2.gz JDOUQAGLGRDQJU-ZUZCIYMTSA-N -1 0 439.406 -0.274 50 5 IBBARM CCn1ncc([N+](=O)[O-])c1C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12 ZINC000017103258 569173750 /nfs/dbraw/zinc/17/37/50/569173750.db2.gz JDOUQAGLGRDQJU-MEBBXXQBSA-N -1 0 439.406 -0.274 50 5 IBBARM