smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccn2c1nc1c(cc(C(=O)NCc3ccccc3Cl)c(=N)n1CCC[NH+]1CCOCC1)c2=O ZINC000002423704 552116207 /nfs/dbraw/zinc/11/62/07/552116207.db2.gz XBSWUIUPARJLAY-UHFFFAOYSA-N 1 1 521.021 2.743 50 5 KFBAMO O=[N+]([O-])c1ccc(N2CCN(C[C@@H](O)COc3ccc(OC[C@H](O)C[NH+]4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3)CC2)cc1 ZINC000006444868 552587322 /nfs/dbraw/zinc/58/73/22/552587322.db2.gz FLCJOSDYUGNSBJ-LOYHVIPDSA-N 1 1 636.706 2.627 50 5 KFBAMO CC[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@@H]2C1 ZINC000009128774 553213103 /nfs/dbraw/zinc/21/31/03/553213103.db2.gz ASLXUDMFQWJRRL-WMZHIEFXSA-N 1 1 517.464 2.950 50 5 KFBAMO CC[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@@H]2C1 ZINC000009128774 553213102 /nfs/dbraw/zinc/21/31/02/553213102.db2.gz ASLXUDMFQWJRRL-WMZHIEFXSA-N 1 1 517.464 2.950 50 5 KFBAMO C[NH+]1CCN(c2cc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)ccc2[N+](=O)[O-])CC1 ZINC000009720440 553300716 /nfs/dbraw/zinc/30/07/16/553300716.db2.gz NUHNUODFSALRBR-UHFFFAOYSA-N 1 1 524.441 2.620 50 5 KFBAMO O=C(CN1CC[NH+](Cc2ccccc2)CC1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000010035335 553326436 /nfs/dbraw/zinc/32/64/36/553326436.db2.gz ALTCKINKDHYADR-UHFFFAOYSA-N 1 1 501.590 2.640 50 5 KFBAMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)COc2ccc([N+](=O)[O-])cc2)CC1 ZINC000012521544 553382856 /nfs/dbraw/zinc/38/28/56/553382856.db2.gz FTNHGFUFKUGYNX-UHFFFAOYSA-N 1 1 517.608 2.539 50 5 KFBAMO Cc1cccn2c1nc1c(cc(C(=O)N[C@H](C)c3ccccc3)c(=N)n1CCC[NH+]1CCOCC1)c2=O ZINC000015228438 553529492 /nfs/dbraw/zinc/52/94/92/553529492.db2.gz AKESOGUSCBNDIW-HXUWFJFHSA-N 1 1 500.603 2.650 50 5 KFBAMO Cc1cccn2c1nc1c(cc(C(=O)N[C@@H](C)c3ccccc3)c(=N)n1CCC[NH+]1CCOCC1)c2=O ZINC000015228440 553529514 /nfs/dbraw/zinc/52/95/14/553529514.db2.gz AKESOGUSCBNDIW-FQEVSTJZSA-N 1 1 500.603 2.650 50 5 KFBAMO Cc1ccc2nc3c(cc(C(=O)N[C@H](C)c4ccccc4)c(=N)n3CCC[NH+]3CCOCC3)c(=O)n2c1 ZINC000016750844 553580585 /nfs/dbraw/zinc/58/05/85/553580585.db2.gz YCKWXXQOSIUOIA-HXUWFJFHSA-N 1 1 500.603 2.650 50 5 KFBAMO Cc1ccc2nc3c(cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n3CCC[NH+]3CCOCC3)c(=O)n2c1 ZINC000016750847 553580631 /nfs/dbraw/zinc/58/06/31/553580631.db2.gz YCKWXXQOSIUOIA-FQEVSTJZSA-N 1 1 500.603 2.650 50 5 KFBAMO O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NCCC[NH+]1CCOCC1 ZINC000019842838 553623344 /nfs/dbraw/zinc/62/33/44/553623344.db2.gz CULXCWNCTMBONK-UHFFFAOYSA-N 1 1 524.043 2.893 50 5 KFBAMO Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCC[NH+]4CCOCC4)c3)CC2)cc1 ZINC000019848849 553623834 /nfs/dbraw/zinc/62/38/34/553623834.db2.gz CPFBGWXKILNOTN-UHFFFAOYSA-N 1 1 503.625 2.548 50 5 KFBAMO CCOC(=O)N1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@H]23)CC1 ZINC000035894525 554091774 /nfs/dbraw/zinc/09/17/74/554091774.db2.gz RKPUPDMCZUNPNF-ILBGXUMGSA-N 1 1 507.591 2.759 50 5 KFBAMO CCOC(=O)N1CCN(C(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@H]23)CC1 ZINC000035894527 554091839 /nfs/dbraw/zinc/09/18/39/554091839.db2.gz RKPUPDMCZUNPNF-UKILVPOCSA-N 1 1 507.591 2.759 50 5 KFBAMO O=C(NCCCN1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000035894720 554091708 /nfs/dbraw/zinc/09/17/08/554091708.db2.gz YUSXIZNHZMNTLB-AHWVRZQESA-N 1 1 528.053 2.950 50 5 KFBAMO O=[N+]([O-])c1ccc(N2CCN(C[C@H](O)COc3ccc(OC[C@@H](O)C[NH+]4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3)CC2)cc1 ZINC000035999812 554127376 /nfs/dbraw/zinc/12/73/76/554127376.db2.gz FLCJOSDYUGNSBJ-KYJUHHDHSA-N 1 1 636.706 2.627 50 5 KFBAMO CC(C)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C/C=C/c4ccccc4)C[C@@H]32)C1=O ZINC000057140625 554352694 /nfs/dbraw/zinc/35/26/94/554352694.db2.gz GZHCOHGDFOZHSR-DIORSFPNSA-N 1 1 503.559 2.828 50 5 KFBAMO CC(C)N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C/C=C/c4ccccc4)C[C@@H]32)C1=O ZINC000057140627 554352628 /nfs/dbraw/zinc/35/26/28/554352628.db2.gz GZHCOHGDFOZHSR-DTQLRGHJSA-N 1 1 503.559 2.828 50 5 KFBAMO CCOC(=O)N1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc(F)cc4)C[C@H]23)CC1 ZINC000096457220 553754552 /nfs/dbraw/zinc/75/45/52/553754552.db2.gz GKXLFUWVDVUMEW-ILBGXUMGSA-N 1 1 525.581 2.898 50 5 KFBAMO CCOC(=O)N1CCN(C(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc(F)cc4)C[C@H]23)CC1 ZINC000096457221 553754544 /nfs/dbraw/zinc/75/45/44/553754544.db2.gz GKXLFUWVDVUMEW-UKILVPOCSA-N 1 1 525.581 2.898 50 5 KFBAMO COc1ccc(Cl)cc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCC[NH+]3CCOCC3)[C@@H]2C1 ZINC000102685900 555006849 /nfs/dbraw/zinc/00/68/49/555006849.db2.gz AEHGSFKHEQHUEG-DHLKQENFSA-N 1 1 544.052 2.963 50 5 KFBAMO CC1CCN(c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CC[NH+](C)CC3)cc2[N+](=O)[O-])CC1 ZINC000103014062 555208059 /nfs/dbraw/zinc/20/80/59/555208059.db2.gz RDGGMLSIPORXDW-UHFFFAOYSA-N 1 1 586.715 2.856 50 5 KFBAMO COc1ccc(Cl)cc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCC[NH+]3CCOCC3)[C@@H]2C1 ZINC000104919637 571387791 /nfs/dbraw/zinc/38/77/91/571387791.db2.gz AEHGSFKHEQHUEG-RDGATRHJSA-N 1 1 544.052 2.963 50 5 KFBAMO O=C(NCCCN1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000104920238 571387704 /nfs/dbraw/zinc/38/77/04/571387704.db2.gz YUSXIZNHZMNTLB-AOYPEHQESA-N 1 1 528.053 2.950 50 5 KFBAMO O=C(NCCCN1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000104920241 571387690 /nfs/dbraw/zinc/38/76/90/571387690.db2.gz YUSXIZNHZMNTLB-AZGAKELHSA-N 1 1 528.053 2.950 50 5 KFBAMO CCOC(=O)N1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@@H]23)CC1 ZINC000169678415 571555890 /nfs/dbraw/zinc/55/58/90/571555890.db2.gz RKPUPDMCZUNPNF-NOZRDPDXSA-N 1 1 507.591 2.759 50 5 KFBAMO CCOC(=O)N1CCN(C(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@@H]23)CC1 ZINC000169678416 571555901 /nfs/dbraw/zinc/55/59/01/571555901.db2.gz RKPUPDMCZUNPNF-ZCYQVOJMSA-N 1 1 507.591 2.759 50 5 KFBAMO O=C(NCCCN1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169678427 571555942 /nfs/dbraw/zinc/55/59/42/571555942.db2.gz YUSXIZNHZMNTLB-RSXGOPAZSA-N 1 1 528.053 2.950 50 5 KFBAMO CCOC(=O)N1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc(F)cc4)C[C@@H]23)CC1 ZINC000169681835 571557799 /nfs/dbraw/zinc/55/77/99/571557799.db2.gz GKXLFUWVDVUMEW-NOZRDPDXSA-N 1 1 525.581 2.898 50 5 KFBAMO CCOC(=O)N1CCN(C(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc(F)cc4)C[C@@H]23)CC1 ZINC000169681836 571557731 /nfs/dbraw/zinc/55/77/31/571557731.db2.gz GKXLFUWVDVUMEW-ZCYQVOJMSA-N 1 1 525.581 2.898 50 5 KFBAMO CC(C)N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C/C=C/c4ccccc4)C[C@H]32)C1=O ZINC000229937368 572171880 /nfs/dbraw/zinc/17/18/80/572171880.db2.gz GZHCOHGDFOZHSR-RBLYKOFKSA-N 1 1 503.559 2.828 50 5 KFBAMO CC(C)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C/C=C/c4ccccc4)C[C@H]32)C1=O ZINC000229937376 572171786 /nfs/dbraw/zinc/17/17/86/572171786.db2.gz GZHCOHGDFOZHSR-IRTJHQLASA-N 1 1 503.559 2.828 50 5 KFBAMO CCCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000230032239 572180292 /nfs/dbraw/zinc/18/02/92/572180292.db2.gz NWQUHMBQFHWOCB-HOFKKMOUSA-N 1 1 535.557 2.640 50 5 KFBAMO CCCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000230032242 572180122 /nfs/dbraw/zinc/18/01/22/572180122.db2.gz NWQUHMBQFHWOCB-WNCULLNHSA-N 1 1 535.557 2.640 50 5 KFBAMO CC(C)(C)N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000230036054 572181036 /nfs/dbraw/zinc/18/10/36/572181036.db2.gz ONHOYVHVMSXBKI-CUNXSJBXSA-N 1 1 535.557 2.638 50 5 KFBAMO CC(C)(C)N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000230036054 572181035 /nfs/dbraw/zinc/18/10/35/572181035.db2.gz ONHOYVHVMSXBKI-CUNXSJBXSA-N 1 1 535.557 2.638 50 5 KFBAMO CC(C)(C)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000230036061 572181165 /nfs/dbraw/zinc/18/11/65/572181165.db2.gz ONHOYVHVMSXBKI-WXVAWEFUSA-N 1 1 535.557 2.638 50 5 KFBAMO CC(C)(C)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000230036061 572181163 /nfs/dbraw/zinc/18/11/63/572181163.db2.gz ONHOYVHVMSXBKI-WXVAWEFUSA-N 1 1 535.557 2.638 50 5 KFBAMO C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@H]2C1 ZINC000245247510 572220794 /nfs/dbraw/zinc/22/07/94/572220794.db2.gz UCRSEBPKILMDAH-GCJKJVERSA-N 1 1 503.437 2.764 50 5 KFBAMO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@H]2C1 ZINC000245247510 572220792 /nfs/dbraw/zinc/22/07/92/572220792.db2.gz UCRSEBPKILMDAH-GCJKJVERSA-N 1 1 503.437 2.764 50 5 KFBAMO C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@H]2C1 ZINC000245247511 572220836 /nfs/dbraw/zinc/22/08/36/572220836.db2.gz UCRSEBPKILMDAH-XMSQKQJNSA-N 1 1 503.437 2.764 50 5 KFBAMO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@H]2C1 ZINC000245247511 572220835 /nfs/dbraw/zinc/22/08/35/572220835.db2.gz UCRSEBPKILMDAH-XMSQKQJNSA-N 1 1 503.437 2.764 50 5 KFBAMO CC[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@H]2C1 ZINC000245324856 572230754 /nfs/dbraw/zinc/23/07/54/572230754.db2.gz ASLXUDMFQWJRRL-AUSIDOKSSA-N 1 1 517.464 2.950 50 5 KFBAMO CC[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@H]2C1 ZINC000245324856 572230749 /nfs/dbraw/zinc/23/07/49/572230749.db2.gz ASLXUDMFQWJRRL-AUSIDOKSSA-N 1 1 517.464 2.950 50 5 KFBAMO CC[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@H]2C1 ZINC000245324857 572231068 /nfs/dbraw/zinc/23/10/68/572231068.db2.gz ASLXUDMFQWJRRL-XXBNENTESA-N 1 1 517.464 2.950 50 5 KFBAMO CC[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@H]2C1 ZINC000245324857 572231066 /nfs/dbraw/zinc/23/10/66/572231066.db2.gz ASLXUDMFQWJRRL-XXBNENTESA-N 1 1 517.464 2.950 50 5 KFBAMO CC[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)[C@H]2C1 ZINC000245326953 572233624 /nfs/dbraw/zinc/23/36/24/572233624.db2.gz NJTAKDZWBCGCFL-KCWPFWIISA-N 1 1 537.573 2.826 50 5 KFBAMO CC[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)[C@H]2C1 ZINC000245326957 572233720 /nfs/dbraw/zinc/23/37/20/572233720.db2.gz NJTAKDZWBCGCFL-YIXXDRMTSA-N 1 1 537.573 2.826 50 5 KFBAMO COc1ccc(Cl)cc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCC[NH+]3CCOCC3)[C@H]2C1 ZINC000245342960 572236816 /nfs/dbraw/zinc/23/68/16/572236816.db2.gz AEHGSFKHEQHUEG-RCZVLFRGSA-N 1 1 544.052 2.963 50 5 KFBAMO COc1ccc(Cl)cc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCC[NH+]3CCOCC3)[C@H]2C1 ZINC000245342961 572236880 /nfs/dbraw/zinc/23/68/80/572236880.db2.gz AEHGSFKHEQHUEG-WIOPSUGQSA-N 1 1 544.052 2.963 50 5 KFBAMO