smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCC([NH2+][C@@H](CC(=O)[O-])C(=O)N2CCCC[C@H]2CCOC2CCN(C(N)=[NH2+])CC2)CC1 ZINC000013473959 562966528 /nfs/dbraw/zinc/96/65/28/562966528.db2.gz BUSWDCWFEGMYML-ICSRJNTNSA-N 2 2 466.627 0.659 1 0 JCAFLP NC(=[NH2+])NCCC[C@H](NC(=O)CN1CC[NH2+][C@@H](Cc2ccccc2)C1=O)C(=O)c1nccs1 ZINC000013487896 562967981 /nfs/dbraw/zinc/96/79/81/562967981.db2.gz CVVJWXLMPOAYBP-IRXDYDNUSA-N 2 2 471.587 0.117 1 0 JCAFLP NC(=[NH2+])NCCC[C@H](NC(=O)CN1CC[NH2+][C@H](Cc2ccccc2)C1=O)C(=O)c1nccs1 ZINC000013487897 562968011 /nfs/dbraw/zinc/96/80/11/562968011.db2.gz CVVJWXLMPOAYBP-DLBZAZTESA-N 2 2 471.587 0.117 1 0 JCAFLP CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCn1cc[nH+]c1 ZINC000014977519 563010635 /nfs/dbraw/zinc/01/06/35/563010635.db2.gz GQUGRYHPMIRJEI-LJQANCHMSA-N 2 2 499.576 0.798 1 0 JCAFLP [NH3+]CCC(=O)NCC[NH+]1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 ZINC000022940167 563019609 /nfs/dbraw/zinc/01/96/09/563019609.db2.gz URPRZVNWSJHUNH-UHFFFAOYSA-N 2 2 451.531 0.395 1 0 JCAFLP [NH3+]CCCC(=O)NCC[NH+]1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 ZINC000022940170 563019646 /nfs/dbraw/zinc/01/96/46/563019646.db2.gz AINOAUBSOCDMCN-UHFFFAOYSA-N 2 2 465.558 0.785 1 0 JCAFLP C[C@H]1[NH2+]C[C@H](Cc2ccccc2)NC(=O)[C@H](CC[NH3+])N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O ZINC000026261235 563024795 /nfs/dbraw/zinc/02/47/95/563024795.db2.gz VRJXDRVYIPBHFP-XEHJXZTKSA-N 2 2 467.570 0.054 1 0 JCAFLP CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1 ZINC000026652479 563032145 /nfs/dbraw/zinc/03/21/45/563032145.db2.gz LJZAXPWIVQIDQZ-LWYYNNOASA-N 2 2 473.640 0.176 1 0 JCAFLP Cc1[nH+]cn(CC(=O)NCC[NH3+])c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O ZINC000029125592 563094765 /nfs/dbraw/zinc/09/47/65/563094765.db2.gz YYQVQJJZTOMKHV-UHFFFAOYSA-N 2 2 472.571 0.727 1 0 JCAFLP CC[C@@H](C)[C@H]([NH3+])C(=O)OC[C@H](CCn1cnc2c1nc(N)[nH]c2=O)COC(=O)[C@@H]([NH3+])[C@@H](C)CC ZINC000029549006 563106118 /nfs/dbraw/zinc/10/61/18/563106118.db2.gz RBHOGQILJNHZHG-OTJKEOIZSA-N 2 2 479.582 0.541 1 0 JCAFLP CCC[C@@H]1[NH2+][C@H](C)[C@H]2C(=O)N=C(c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)NN12 ZINC000034359144 563113419 /nfs/dbraw/zinc/11/34/19/563113419.db2.gz FBEAMLZURREXKR-HBGVWJBISA-N 2 2 492.646 0.991 1 0 JCAFLP CCC[C@@H]1[NH2+][C@@H](C)[C@H]2C(=O)N=C(c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)NN12 ZINC000034359146 563113436 /nfs/dbraw/zinc/11/34/36/563113436.db2.gz FBEAMLZURREXKR-DQLDELGASA-N 2 2 492.646 0.991 1 0 JCAFLP CC(C)(C)c1[nH]c(C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc2ccccc2)c[nH+]1 ZINC000045284047 563183513 /nfs/dbraw/zinc/18/35/13/563183513.db2.gz JHTNJOAXCGGUCE-ROUUACIJSA-N 3 2 456.595 0.641 1 0 JCAFLP COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])Cc1c[nH+]c(C23CC4CC(CC(C4)C2)C3)[nH]1 ZINC000045287107 563184118 /nfs/dbraw/zinc/18/41/18/563184118.db2.gz BFGIOSXIBISUPC-VJYSTVOCSA-N 3 2 459.595 0.668 1 0 JCAFLP NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH+]c(C2CCC2)[nH]1)C(=O)NCc1ccccc1 ZINC000045290698 563184990 /nfs/dbraw/zinc/18/49/90/563184990.db2.gz LXIDOTNBMGTCAJ-OALUTQOASA-N 3 2 454.579 0.611 1 0 JCAFLP COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1c[nH]c(C(C)C)[nH+]1)NC(=O)OC(C)(C)C ZINC000045302895 563186859 /nfs/dbraw/zinc/18/68/59/563186859.db2.gz MRUDTQRRRYFECM-GJZGRUSLSA-N 2 2 467.571 0.890 1 0 JCAFLP COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1c[nH+]c(C(C)C)[nH]1)NC(=O)OC(C)(C)C ZINC000045302895 563186857 /nfs/dbraw/zinc/18/68/57/563186857.db2.gz MRUDTQRRRYFECM-GJZGRUSLSA-N 2 2 467.571 0.890 1 0 JCAFLP O=C(NCCN1CCOCC1)C(=O)N1CC[NH+](CCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000045350300 563191737 /nfs/dbraw/zinc/19/17/37/563191737.db2.gz JISPXDJMWRMPPN-UHFFFAOYSA-N 2 2 474.993 0.893 1 0 JCAFLP C[NH+](C)CCNc1ncnc2c1ncn2[C@H]1C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@@H](CO)O1 ZINC000061895670 563209730 /nfs/dbraw/zinc/20/97/30/563209730.db2.gz RZPDXHXQURSIKJ-QFBILLFUSA-N 2 2 455.519 0.920 3 0 JCAFLP C[NH+](C)CCNc1ncnc2c1ncn2[C@H]1C[N@H+](Cc2ccc3c(c2)OCO3)C[C@@H](CO)O1 ZINC000061895670 563209729 /nfs/dbraw/zinc/20/97/29/563209729.db2.gz RZPDXHXQURSIKJ-QFBILLFUSA-N 2 2 455.519 0.920 3 0 JCAFLP OCC[NH+]1CCN(c2ncnc3c2ncn3[C@H]2C[N@@H+](Cc3ccccc3)C[C@@H](CO)O2)CC1 ZINC000061903043 563210023 /nfs/dbraw/zinc/21/00/23/563210023.db2.gz UOBCCSMDRCODQK-VQTJNVASSA-N 2 2 453.547 0.333 3 0 JCAFLP OCC[NH+]1CCN(c2ncnc3c2ncn3[C@H]2C[N@H+](Cc3ccccc3)C[C@@H](CO)O2)CC1 ZINC000061903043 563210022 /nfs/dbraw/zinc/21/00/22/563210022.db2.gz UOBCCSMDRCODQK-VQTJNVASSA-N 2 2 453.547 0.333 3 0 JCAFLP COc1ccc(C[N@@H+]2C[C@H](n3cnc4c3ncnc4N3CC[NH+](CCO)CC3)O[C@H](CO)C2)cc1 ZINC000061903991 563210157 /nfs/dbraw/zinc/21/01/57/563210157.db2.gz LFMUQJMBYDEDOW-LEWJYISDSA-N 2 2 483.573 0.341 3 0 JCAFLP COc1ccc(C[N@H+]2C[C@H](n3cnc4c3ncnc4N3CC[NH+](CCO)CC3)O[C@H](CO)C2)cc1 ZINC000061903991 563210156 /nfs/dbraw/zinc/21/01/56/563210156.db2.gz LFMUQJMBYDEDOW-LEWJYISDSA-N 2 2 483.573 0.341 3 0 JCAFLP COc1ccc(C[N@@H+]2C[C@H](n3cnc4c3ncnc4N3CC[NH+](C)CC3)O[C@H](CO)C2)cc1 ZINC000061906310 563210467 /nfs/dbraw/zinc/21/04/67/563210467.db2.gz BDOXSBGYTKBLQY-VQTJNVASSA-N 2 2 453.547 0.979 3 0 JCAFLP COc1ccc(C[N@H+]2C[C@H](n3cnc4c3ncnc4N3CC[NH+](C)CC3)O[C@H](CO)C2)cc1 ZINC000061906310 563210466 /nfs/dbraw/zinc/21/04/66/563210466.db2.gz BDOXSBGYTKBLQY-VQTJNVASSA-N 2 2 453.547 0.979 3 0 JCAFLP