smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](c1cccc([N+](=O)[O-])c1)N1CCC(c2nc3ccccc3s2)CC1 ZINC000006978676 568408658 /nfs/dbraw/zinc/40/86/58/568408658.db2.gz RRSPCFBMSCQEMM-AWEZNQCLSA-N 0 1 367.474 5.145 20 5 FKBDMN C[C@H](c1cccc([N+](=O)[O-])c1)N1CCC(c2nc3ccccc3s2)CC1 ZINC000006978678 568408730 /nfs/dbraw/zinc/40/87/30/568408730.db2.gz RRSPCFBMSCQEMM-CQSZACIVSA-N 0 1 367.474 5.145 20 5 FKBDMN Cc1[nH]c(S[C@@H](C)c2cccc([N+](=O)[O-])c2)nc1Cc1ccccc1 ZINC000007098927 568448158 /nfs/dbraw/zinc/44/81/58/568448158.db2.gz RNNHFMHUEWOGTQ-AWEZNQCLSA-N 0 1 353.447 5.070 20 5 FKBDMN Cc1[nH]c(S[C@H](C)c2cccc([N+](=O)[O-])c2)nc1Cc1ccccc1 ZINC000007098931 568448093 /nfs/dbraw/zinc/44/80/93/568448093.db2.gz RNNHFMHUEWOGTQ-CQSZACIVSA-N 0 1 353.447 5.070 20 5 FKBDMN O=[N+]([O-])c1ccccc1-c1ccc(CNC2(c3ccc(Cl)cc3)CC2)o1 ZINC000482006505 568226420 /nfs/dbraw/zinc/22/64/20/568226420.db2.gz FASHJJCFOIVAQO-UHFFFAOYSA-N 0 1 368.820 5.287 20 5 FKBDMN Cc1cc([C@H](C)NCc2cc([N+](=O)[O-])ccc2C(F)(F)F)c(C)s1 ZINC000549536227 568027036 /nfs/dbraw/zinc/02/70/36/568027036.db2.gz PUCIPNOGHZAKCQ-JTQLQIEISA-N 0 1 358.385 5.143 20 5 FKBDMN CSc1ccccc1[C@H](C)NCc1cc([N+](=O)[O-])ccc1C(F)(F)F ZINC000549672015 568035557 /nfs/dbraw/zinc/03/55/57/568035557.db2.gz LXDBWCVENNMGIF-NSHDSACASA-N 0 1 370.396 5.186 20 5 FKBDMN CSc1ccccc1[C@@H](C)NCc1cc([N+](=O)[O-])ccc1C(F)(F)F ZINC000549672516 568035643 /nfs/dbraw/zinc/03/56/43/568035643.db2.gz LXDBWCVENNMGIF-LLVKDONJSA-N 0 1 370.396 5.186 20 5 FKBDMN CC(F)(F)c1ccc(CNCc2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1 ZINC000549832667 568032724 /nfs/dbraw/zinc/03/27/24/568032724.db2.gz BAFOWZUPWSQLOH-UHFFFAOYSA-N 0 1 372.371 5.256 20 5 FKBDMN Cc1ccccc1C(C)(C)NCc1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000549868189 568038345 /nfs/dbraw/zinc/03/83/45/568038345.db2.gz RDQJHMJYFIKTJX-UHFFFAOYSA-N 0 1 367.474 5.052 20 5 FKBDMN O=[N+]([O-])c1ccc(C(F)(F)F)c(CNC2(c3ccc(Cl)cc3)CC2)c1 ZINC000549928703 568039604 /nfs/dbraw/zinc/03/96/04/568039604.db2.gz YMXUEGAGGRIOSG-UHFFFAOYSA-N 0 1 370.758 5.046 20 5 FKBDMN C[C@@H](NCc1cc([N+](=O)[O-])ccc1C(F)(F)F)c1cccc(Cl)c1 ZINC000549996806 568041904 /nfs/dbraw/zinc/04/19/04/568041904.db2.gz AGNSGYQWEOKWGL-SNVBAGLBSA-N 0 1 358.747 5.118 20 5 FKBDMN C[C@@H](NCc1cnc(-c2ccc(Cl)cc2)s1)c1cccc([N+](=O)[O-])c1 ZINC000551535209 568231718 /nfs/dbraw/zinc/23/17/18/568231718.db2.gz VMIIBALOURVMGM-GFCCVEGCSA-N 0 1 373.865 5.223 20 5 FKBDMN Cc1c(CN[C@H](C)c2ccc(OC(C)C)c(Cl)c2)cccc1[N+](=O)[O-] ZINC000551778841 568246386 /nfs/dbraw/zinc/24/63/86/568246386.db2.gz OMWFGVVXKRAVNM-CQSZACIVSA-N 0 1 362.857 5.195 20 5 FKBDMN Cc1nc(C)c([C@@H](C)N(C)Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s1 ZINC000552273387 568266411 /nfs/dbraw/zinc/26/64/11/568266411.db2.gz ICOXTBWKQXIXFE-CYBMUJFWSA-N 0 1 371.462 5.121 20 5 FKBDMN Cc1nc(C)c([C@H](C)N(C)Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s1 ZINC000552273388 568266399 /nfs/dbraw/zinc/26/63/99/568266399.db2.gz ICOXTBWKQXIXFE-ZDUSSCGKSA-N 0 1 371.462 5.121 20 5 FKBDMN Cc1cc2cc(CN[C@H](c3ccccc3)c3cccc([N+](=O)[O-])c3)ccc2[nH]1 ZINC000552320807 568273922 /nfs/dbraw/zinc/27/39/22/568273922.db2.gz GLPRBSXXDNKHFY-HSZRJFAPSA-N 0 1 371.440 5.264 20 5 FKBDMN Cc1cc2cc(CN[C@@H](c3ccccc3)c3cccc([N+](=O)[O-])c3)ccc2[nH]1 ZINC000552320808 568273941 /nfs/dbraw/zinc/27/39/41/568273941.db2.gz GLPRBSXXDNKHFY-QHCPKHFHSA-N 0 1 371.440 5.264 20 5 FKBDMN C[C@H](N[C@@H](c1ccccc1)c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000552827771 568292274 /nfs/dbraw/zinc/29/22/74/568292274.db2.gz YNORMIGSUNSBNW-BTYIYWSLSA-N 0 1 366.848 5.688 20 5 FKBDMN C[C@@H](N[C@H](c1ccccc1)c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000552827772 568292346 /nfs/dbraw/zinc/29/23/46/568292346.db2.gz YNORMIGSUNSBNW-QVKFZJNVSA-N 0 1 366.848 5.688 20 5 FKBDMN C[C@H](N[C@H](c1ccccc1)c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000552827774 568292218 /nfs/dbraw/zinc/29/22/18/568292218.db2.gz YNORMIGSUNSBNW-YCRPNKLZSA-N 0 1 366.848 5.688 20 5 FKBDMN O=[N+]([O-])c1ccccc1CN[C@@H](c1ccccc1)c1cccc2ccccc21 ZINC000554112896 568399632 /nfs/dbraw/zinc/39/96/32/568399632.db2.gz ORWXJESBTCINAX-DEOSSOPVSA-N 0 1 368.436 5.627 20 5 FKBDMN O=[N+]([O-])c1ccccc1CN[C@H](c1ccccc1)c1cccc2ccccc21 ZINC000554112899 568399615 /nfs/dbraw/zinc/39/96/15/568399615.db2.gz ORWXJESBTCINAX-XMMPIXPASA-N 0 1 368.436 5.627 20 5 FKBDMN CSc1ccc([C@H](C)NCc2cc([N+](=O)[O-])ccc2C(F)(F)F)cc1 ZINC000555502606 568414675 /nfs/dbraw/zinc/41/46/75/568414675.db2.gz QHWJIGYJYQBTOM-NSHDSACASA-N 0 1 370.396 5.186 20 5 FKBDMN CC(F)(F)c1ccc(CNCc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000555593149 568421000 /nfs/dbraw/zinc/42/10/00/568421000.db2.gz SBPOMEIOWVBQMA-UHFFFAOYSA-N 0 1 372.371 5.256 20 5 FKBDMN CCc1noc(C)c1CN[C@H](C)c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000556225106 568430100 /nfs/dbraw/zinc/43/01/00/568430100.db2.gz ZFZHSRLXDFIOLX-GFCCVEGCSA-N 0 1 371.462 5.033 20 5 FKBDMN CCc1noc(C)c1CN[C@@H](C)c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000556225107 568430082 /nfs/dbraw/zinc/43/00/82/568430082.db2.gz ZFZHSRLXDFIOLX-LBPRGKRZSA-N 0 1 371.462 5.033 20 5 FKBDMN Cc1ccc([C@H](C)N[C@@H]2CCSc3c(Cl)cccc32)cc1[N+](=O)[O-] ZINC000557278372 568457099 /nfs/dbraw/zinc/45/70/99/568457099.db2.gz XHGCNXVMCKROFL-BLLLJJGKSA-N 0 1 362.882 5.444 20 5 FKBDMN Cc1ccc([C@H](C)N[C@H]2CCSc3c(Cl)cccc32)cc1[N+](=O)[O-] ZINC000557278374 568457045 /nfs/dbraw/zinc/45/70/45/568457045.db2.gz XHGCNXVMCKROFL-LRDDRELGSA-N 0 1 362.882 5.444 20 5 FKBDMN Cc1ccc([C@@H](C)N[C@@H]2CCSc3c(Cl)cccc32)cc1[N+](=O)[O-] ZINC000557278375 568457048 /nfs/dbraw/zinc/45/70/48/568457048.db2.gz XHGCNXVMCKROFL-MLGOLLRUSA-N 0 1 362.882 5.444 20 5 FKBDMN Cc1ccc([C@@H](C)N[C@H]2CCSc3c(Cl)cccc32)cc1[N+](=O)[O-] ZINC000557278376 568457115 /nfs/dbraw/zinc/45/71/15/568457115.db2.gz XHGCNXVMCKROFL-WBMJQRKESA-N 0 1 362.882 5.444 20 5 FKBDMN CC(C)(NCc1ccc(Cl)cc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1 ZINC000558094506 568471579 /nfs/dbraw/zinc/47/15/79/568471579.db2.gz DDESKXQQNDOUSX-UHFFFAOYSA-N 0 1 372.774 5.292 20 5 FKBDMN O=[N+]([O-])c1ccccc1-c1ccc(CN[C@H]2CCc3sc(Cl)cc32)o1 ZINC000558481802 568481090 /nfs/dbraw/zinc/48/10/90/568481090.db2.gz BMKLJVZKHNNZFQ-AWEZNQCLSA-N 0 1 374.849 5.347 20 5 FKBDMN O=[N+]([O-])c1ccccc1-c1ccc(CN[C@@H]2CCc3sc(Cl)cc32)o1 ZINC000558481807 568481153 /nfs/dbraw/zinc/48/11/53/568481153.db2.gz BMKLJVZKHNNZFQ-CQSZACIVSA-N 0 1 374.849 5.347 20 5 FKBDMN CCOc1ccc([C@H](C)N[C@H]2CCc3sc(Cl)cc32)cc1[N+](=O)[O-] ZINC000558500712 568481418 /nfs/dbraw/zinc/48/14/18/568481418.db2.gz KHUZLKCXJZSXGE-GWCFXTLKSA-N 0 1 366.870 5.047 20 5 FKBDMN CCOc1ccc([C@H](C)N[C@@H]2CCc3sc(Cl)cc32)cc1[N+](=O)[O-] ZINC000558500713 568481390 /nfs/dbraw/zinc/48/13/90/568481390.db2.gz KHUZLKCXJZSXGE-GXFFZTMASA-N 0 1 366.870 5.047 20 5 FKBDMN CCOc1ccc([C@@H](C)N[C@H]2CCc3sc(Cl)cc32)cc1[N+](=O)[O-] ZINC000558500714 568481549 /nfs/dbraw/zinc/48/15/49/568481549.db2.gz KHUZLKCXJZSXGE-MFKMUULPSA-N 0 1 366.870 5.047 20 5 FKBDMN CCOc1ccc([C@@H](C)N[C@@H]2CCc3sc(Cl)cc32)cc1[N+](=O)[O-] ZINC000558500715 568481530 /nfs/dbraw/zinc/48/15/30/568481530.db2.gz KHUZLKCXJZSXGE-ZWNOBZJWSA-N 0 1 366.870 5.047 20 5 FKBDMN O=[N+]([O-])c1ccc(C(F)(F)F)c(CNC2(c3cccc(Cl)c3)CC2)c1 ZINC000559147424 568486106 /nfs/dbraw/zinc/48/61/06/568486106.db2.gz YIXJPGRCMXPELQ-UHFFFAOYSA-N 0 1 370.758 5.046 20 5 FKBDMN C[C@H](NCc1cc([N+](=O)[O-])ccc1C(F)(F)F)c1cc2ccccc2o1 ZINC000559187993 568486763 /nfs/dbraw/zinc/48/67/63/568486763.db2.gz RMENLCUFGPXVGY-NSHDSACASA-N 0 1 364.323 5.211 20 5 FKBDMN C[C@@H](NCc1cnc(-c2ccc(Cl)cc2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000559951797 568503736 /nfs/dbraw/zinc/50/37/36/568503736.db2.gz DMLSYLNQQUQCEU-GFCCVEGCSA-N 0 1 373.865 5.223 20 5 FKBDMN C[C@H](NCc1cnc(-c2ccc(Cl)cc2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000559951798 568503772 /nfs/dbraw/zinc/50/37/72/568503772.db2.gz DMLSYLNQQUQCEU-LBPRGKRZSA-N 0 1 373.865 5.223 20 5 FKBDMN CC(C)Oc1ccc([C@H](C)N[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000560244918 568527360 /nfs/dbraw/zinc/52/73/60/568527360.db2.gz FZNGTVNEAFCPOO-KBPBESRZSA-N 0 1 362.857 5.447 20 5 FKBDMN CC(C)Oc1ccc([C@@H](C)N[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000560244922 568527327 /nfs/dbraw/zinc/52/73/27/568527327.db2.gz FZNGTVNEAFCPOO-UONOGXRCSA-N 0 1 362.857 5.447 20 5 FKBDMN CC(C)Oc1ccc([C@@H](C)N[C@H](C)c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000560244924 568527337 /nfs/dbraw/zinc/52/73/37/568527337.db2.gz FZNGTVNEAFCPOO-ZIAGYGMSSA-N 0 1 362.857 5.447 20 5 FKBDMN