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)[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000006978676 568408657 /nfs/dbraw/zinc/40/86/57/568408657.db2.gz RRSPCFBMSCQEMM-AWEZNQCLSA-N 1 0 367.474 5.145 20 5 FKBDRO C[C@H](c1cccc([N+](=O)[O-])c1)[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000006978678 568408729 /nfs/dbraw/zinc/40/87/29/568408729.db2.gz RRSPCFBMSCQEMM-CQSZACIVSA-N 1 0 367.474 5.145 20 5 FKBDRO CCC[C@@H]([NH2+]Cc1ccc(Br)s1)c1cccc([N+](=O)[O-])c1 ZINC000038018412 211353868 /nfs/dbraw/zinc/35/38/68/211353868.db2.gz NACJLXPZGJATPG-CQSZACIVSA-N 1 0 369.284 5.050 20 5 FKBDRO CCC[C@H]([NH2+]C[C@H]1CCCO[C@@H]1c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000481544428 568050485 /nfs/dbraw/zinc/05/04/85/568050485.db2.gz HHXCPVSKQKQCCC-BAGYTPMASA-N 1 0 368.477 5.194 20 5 FKBDRO O=[N+]([O-])c1ccccc1-c1ccc(C[NH2+]C2(c3ccc(Cl)cc3)CC2)o1 ZINC000482006505 568226419 /nfs/dbraw/zinc/22/64/19/568226419.db2.gz FASHJJCFOIVAQO-UHFFFAOYSA-N 1 0 368.820 5.287 20 5 FKBDRO Cc1ccc([C@H](C)[NH2+]Cc2cccc(COC(C)(C)C)c2)cc1[N+](=O)[O-] ZINC000482092545 568259012 /nfs/dbraw/zinc/25/90/12/568259012.db2.gz ZFBRJJZVVMNHLS-INIZCTEOSA-N 1 0 356.466 5.069 20 5 FKBDRO Cc1ccc([C@@H](C)[NH2+]Cc2cccc(COC(C)(C)C)c2)cc1[N+](=O)[O-] ZINC000482092549 568259026 /nfs/dbraw/zinc/25/90/26/568259026.db2.gz ZFBRJJZVVMNHLS-MRXNPFEDSA-N 1 0 356.466 5.069 20 5 FKBDRO CC(C)(C[NH2+]Cc1ccc(-c2ccccc2[N+](=O)[O-])s1)C(F)(F)F ZINC000548975226 567959977 /nfs/dbraw/zinc/95/99/77/567959977.db2.gz BDILNMVRROPNCA-UHFFFAOYSA-N 1 0 358.385 5.001 20 5 FKBDRO C[C@H]([NH2+][C@@H](c1cccc(C(F)(F)F)c1)C1CC1)c1cccc([N+](=O)[O-])c1 ZINC000549077454 567980464 /nfs/dbraw/zinc/98/04/64/567980464.db2.gz KFXQARSBCVPJCO-KPZWWZAWSA-N 1 0 364.367 5.416 20 5 FKBDRO C[C@@H]([NH2+][C@@H](c1cccc(C(F)(F)F)c1)C1CC1)c1cccc([N+](=O)[O-])c1 ZINC000549077455 567980480 /nfs/dbraw/zinc/98/04/80/567980480.db2.gz KFXQARSBCVPJCO-KZULUSFZSA-N 1 0 364.367 5.416 20 5 FKBDRO Cc1cc([C@H](C)[NH2+]Cc2cc([N+](=O)[O-])ccc2C(F)(F)F)c(C)s1 ZINC000549536227 568027035 /nfs/dbraw/zinc/02/70/35/568027035.db2.gz PUCIPNOGHZAKCQ-JTQLQIEISA-N 1 0 358.385 5.143 20 5 FKBDRO CSc1ccccc1[C@H](C)[NH2+]Cc1cc([N+](=O)[O-])ccc1C(F)(F)F ZINC000549672015 568035556 /nfs/dbraw/zinc/03/55/56/568035556.db2.gz LXDBWCVENNMGIF-NSHDSACASA-N 1 0 370.396 5.186 20 5 FKBDRO CSc1ccccc1[C@@H](C)[NH2+]Cc1cc([N+](=O)[O-])ccc1C(F)(F)F ZINC000549672516 568035641 /nfs/dbraw/zinc/03/56/41/568035641.db2.gz LXDBWCVENNMGIF-LLVKDONJSA-N 1 0 370.396 5.186 20 5 FKBDRO CC(F)(F)c1ccc(C[NH2+]Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1 ZINC000549832667 568032723 /nfs/dbraw/zinc/03/27/23/568032723.db2.gz BAFOWZUPWSQLOH-UHFFFAOYSA-N 1 0 372.371 5.256 20 5 FKBDRO Cc1ccccc1C(C)(C)[NH2+]Cc1csc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000549868189 568038344 /nfs/dbraw/zinc/03/83/44/568038344.db2.gz RDQJHMJYFIKTJX-UHFFFAOYSA-N 1 0 367.474 5.052 20 5 FKBDRO O=[N+]([O-])c1ccc(C(F)(F)F)c(C[NH2+]C2(c3ccc(Cl)cc3)CC2)c1 ZINC000549928703 568039603 /nfs/dbraw/zinc/03/96/03/568039603.db2.gz YMXUEGAGGRIOSG-UHFFFAOYSA-N 1 0 370.758 5.046 20 5 FKBDRO C[C@@H]([NH2+]Cc1cc([N+](=O)[O-])ccc1C(F)(F)F)c1cccc(Cl)c1 ZINC000549996806 568041903 /nfs/dbraw/zinc/04/19/03/568041903.db2.gz AGNSGYQWEOKWGL-SNVBAGLBSA-N 1 0 358.747 5.118 20 5 FKBDRO CCOc1ccc([C@@H](C)[NH2+]Cc2cc3ccccc3s2)cc1[N+](=O)[O-] ZINC000551238957 568180032 /nfs/dbraw/zinc/18/00/32/568180032.db2.gz IPPKRIRKGSZWCK-CYBMUJFWSA-N 1 0 356.447 5.059 20 5 FKBDRO CCOc1ccc([C@H](C)[NH2+]Cc2cc3ccccc3s2)cc1[N+](=O)[O-] ZINC000551238958 568179997 /nfs/dbraw/zinc/17/99/97/568179997.db2.gz IPPKRIRKGSZWCK-ZDUSSCGKSA-N 1 0 356.447 5.059 20 5 FKBDRO C[C@@H]([NH2+]Cc1cnc(-c2ccc(Cl)cc2)s1)c1cccc([N+](=O)[O-])c1 ZINC000551535209 568231717 /nfs/dbraw/zinc/23/17/17/568231717.db2.gz VMIIBALOURVMGM-GFCCVEGCSA-N 1 0 373.865 5.223 20 5 FKBDRO Cc1c(C[NH2+][C@H](C)c2ccc(OC(C)C)c(Cl)c2)cccc1[N+](=O)[O-] ZINC000551778841 568246385 /nfs/dbraw/zinc/24/63/85/568246385.db2.gz OMWFGVVXKRAVNM-CQSZACIVSA-N 1 0 362.857 5.195 20 5 FKBDRO Cc1c([C@H](C)[NH2+]Cc2ccc(OC3CCCC3)cc2)cccc1[N+](=O)[O-] ZINC000551816584 568251494 /nfs/dbraw/zinc/25/14/94/568251494.db2.gz AUTOPMJLAMYSRS-INIZCTEOSA-N 1 0 354.450 5.075 20 5 FKBDRO Cc1c([C@@H](C)[NH2+]Cc2ccc(OC3CCCC3)cc2)cccc1[N+](=O)[O-] ZINC000551816587 568251510 /nfs/dbraw/zinc/25/15/10/568251510.db2.gz AUTOPMJLAMYSRS-MRXNPFEDSA-N 1 0 354.450 5.075 20 5 FKBDRO Cc1nc(C)c([C@@H](C)[N@H+](C)Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s1 ZINC000552273387 568266409 /nfs/dbraw/zinc/26/64/09/568266409.db2.gz ICOXTBWKQXIXFE-CYBMUJFWSA-N 1 0 371.462 5.121 20 5 FKBDRO Cc1nc(C)c([C@H](C)[N@H+](C)Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s1 ZINC000552273388 568266397 /nfs/dbraw/zinc/26/63/97/568266397.db2.gz ICOXTBWKQXIXFE-ZDUSSCGKSA-N 1 0 371.462 5.121 20 5 FKBDRO Cc1cc2cc(C[NH2+][C@H](c3ccccc3)c3cccc([N+](=O)[O-])c3)ccc2[nH]1 ZINC000552320807 568273920 /nfs/dbraw/zinc/27/39/20/568273920.db2.gz GLPRBSXXDNKHFY-HSZRJFAPSA-N 1 0 371.440 5.264 20 5 FKBDRO Cc1cc2cc(C[NH2+][C@@H](c3ccccc3)c3cccc([N+](=O)[O-])c3)ccc2[nH]1 ZINC000552320808 568273939 /nfs/dbraw/zinc/27/39/39/568273939.db2.gz GLPRBSXXDNKHFY-QHCPKHFHSA-N 1 0 371.440 5.264 20 5 FKBDRO C[C@@H]([NH2+]CCCc1nccs1)c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000552557467 568271817 /nfs/dbraw/zinc/27/18/17/568271817.db2.gz UJHGBZVIMPRGMM-CYBMUJFWSA-N 1 0 373.503 5.063 20 5 FKBDRO C[C@H]([NH2+]CCCc1nccs1)c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000552557469 568271849 /nfs/dbraw/zinc/27/18/49/568271849.db2.gz UJHGBZVIMPRGMM-ZDUSSCGKSA-N 1 0 373.503 5.063 20 5 FKBDRO C[C@H]([NH2+][C@@H](c1ccccc1)c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000552827771 568292272 /nfs/dbraw/zinc/29/22/72/568292272.db2.gz YNORMIGSUNSBNW-BTYIYWSLSA-N 1 0 366.848 5.688 20 5 FKBDRO C[C@@H]([NH2+][C@H](c1ccccc1)c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000552827772 568292345 /nfs/dbraw/zinc/29/23/45/568292345.db2.gz YNORMIGSUNSBNW-QVKFZJNVSA-N 1 0 366.848 5.688 20 5 FKBDRO C[C@H]([NH2+][C@H](c1ccccc1)c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000552827774 568292214 /nfs/dbraw/zinc/29/22/14/568292214.db2.gz YNORMIGSUNSBNW-YCRPNKLZSA-N 1 0 366.848 5.688 20 5 FKBDRO O=[N+]([O-])c1ccccc1C[NH2+][C@@H](c1ccccc1)c1cccc2ccccc21 ZINC000554112896 568399631 /nfs/dbraw/zinc/39/96/31/568399631.db2.gz ORWXJESBTCINAX-DEOSSOPVSA-N 1 0 368.436 5.627 20 5 FKBDRO O=[N+]([O-])c1ccccc1C[NH2+][C@H](c1ccccc1)c1cccc2ccccc21 ZINC000554112899 568399614 /nfs/dbraw/zinc/39/96/14/568399614.db2.gz ORWXJESBTCINAX-XMMPIXPASA-N 1 0 368.436 5.627 20 5 FKBDRO Cc1c(C[NH2+][C@@H](c2cccc(C(F)(F)F)c2)C2CC2)cccc1[N+](=O)[O-] ZINC000555073172 568416662 /nfs/dbraw/zinc/41/66/62/568416662.db2.gz LALRUGJHYBCECS-GOSISDBHSA-N 1 0 364.367 5.163 20 5 FKBDRO O=[N+]([O-])c1ccccc1-c1ccc(C[NH2+]Cc2cc3ccccc3[nH]2)s1 ZINC000555190875 568411607 /nfs/dbraw/zinc/41/16/07/568411607.db2.gz VFNJRGPREKTEFL-UHFFFAOYSA-N 1 0 363.442 5.094 20 5 FKBDRO CCOc1ccc(C[NH2+]Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)cc1 ZINC000555190901 568411638 /nfs/dbraw/zinc/41/16/38/568411638.db2.gz WOTQFKIPWYLGMW-UHFFFAOYSA-N 1 0 368.458 5.012 20 5 FKBDRO Cc1ccccc1[C@H]([NH2+]Cc1cc([N+](=O)[O-])ccc1C(F)(F)F)C1CC1 ZINC000555421851 568414029 /nfs/dbraw/zinc/41/40/29/568414029.db2.gz RBQSZAATDOLEMF-GOSISDBHSA-N 1 0 364.367 5.163 20 5 FKBDRO Cc1ccccc1[C@@H]([NH2+]Cc1cc([N+](=O)[O-])ccc1C(F)(F)F)C1CC1 ZINC000555421852 568414077 /nfs/dbraw/zinc/41/40/77/568414077.db2.gz RBQSZAATDOLEMF-SFHVURJKSA-N 1 0 364.367 5.163 20 5 FKBDRO CSc1ccc([C@H](C)[NH2+]Cc2cc([N+](=O)[O-])ccc2C(F)(F)F)cc1 ZINC000555502606 568414674 /nfs/dbraw/zinc/41/46/74/568414674.db2.gz QHWJIGYJYQBTOM-NSHDSACASA-N 1 0 370.396 5.186 20 5 FKBDRO CC(F)(F)c1ccc(C[NH2+]Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000555593149 568420996 /nfs/dbraw/zinc/42/09/96/568420996.db2.gz SBPOMEIOWVBQMA-UHFFFAOYSA-N 1 0 372.371 5.256 20 5 FKBDRO CCc1noc(C)c1C[NH2+][C@H](C)c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000556225106 568430099 /nfs/dbraw/zinc/43/00/99/568430099.db2.gz ZFZHSRLXDFIOLX-GFCCVEGCSA-N 1 0 371.462 5.033 20 5 FKBDRO CCc1noc(C)c1C[NH2+][C@@H](C)c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000556225107 568430080 /nfs/dbraw/zinc/43/00/80/568430080.db2.gz ZFZHSRLXDFIOLX-LBPRGKRZSA-N 1 0 371.462 5.033 20 5 FKBDRO Cc1ccc([C@H](C)[NH2+][C@@H]2CCSc3c(Cl)cccc32)cc1[N+](=O)[O-] ZINC000557278372 568457098 /nfs/dbraw/zinc/45/70/98/568457098.db2.gz XHGCNXVMCKROFL-BLLLJJGKSA-N 1 0 362.882 5.444 20 5 FKBDRO Cc1ccc([C@H](C)[NH2+][C@H]2CCSc3c(Cl)cccc32)cc1[N+](=O)[O-] ZINC000557278374 568457043 /nfs/dbraw/zinc/45/70/43/568457043.db2.gz XHGCNXVMCKROFL-LRDDRELGSA-N 1 0 362.882 5.444 20 5 FKBDRO Cc1ccc([C@@H](C)[NH2+][C@@H]2CCSc3c(Cl)cccc32)cc1[N+](=O)[O-] ZINC000557278375 568457047 /nfs/dbraw/zinc/45/70/47/568457047.db2.gz XHGCNXVMCKROFL-MLGOLLRUSA-N 1 0 362.882 5.444 20 5 FKBDRO Cc1ccc([C@@H](C)[NH2+][C@H]2CCSc3c(Cl)cccc32)cc1[N+](=O)[O-] ZINC000557278376 568457114 /nfs/dbraw/zinc/45/71/14/568457114.db2.gz XHGCNXVMCKROFL-WBMJQRKESA-N 1 0 362.882 5.444 20 5 FKBDRO CC(C)([NH2+]Cc1ccc(Cl)cc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1 ZINC000558094506 568471578 /nfs/dbraw/zinc/47/15/78/568471578.db2.gz DDESKXQQNDOUSX-UHFFFAOYSA-N 1 0 372.774 5.292 20 5 FKBDRO CCOc1ccc([C@H](C)[NH2+][C@H]2CCc3sc(Cl)cc32)cc1[N+](=O)[O-] ZINC000558500712 568481417 /nfs/dbraw/zinc/48/14/17/568481417.db2.gz KHUZLKCXJZSXGE-GWCFXTLKSA-N 1 0 366.870 5.047 20 5 FKBDRO CCOc1ccc([C@H](C)[NH2+][C@@H]2CCc3sc(Cl)cc32)cc1[N+](=O)[O-] ZINC000558500713 568481388 /nfs/dbraw/zinc/48/13/88/568481388.db2.gz KHUZLKCXJZSXGE-GXFFZTMASA-N 1 0 366.870 5.047 20 5 FKBDRO CCOc1ccc([C@@H](C)[NH2+][C@H]2CCc3sc(Cl)cc32)cc1[N+](=O)[O-] ZINC000558500714 568481548 /nfs/dbraw/zinc/48/15/48/568481548.db2.gz KHUZLKCXJZSXGE-MFKMUULPSA-N 1 0 366.870 5.047 20 5 FKBDRO CCOc1ccc([C@@H](C)[NH2+][C@@H]2CCc3sc(Cl)cc32)cc1[N+](=O)[O-] ZINC000558500715 568481528 /nfs/dbraw/zinc/48/15/28/568481528.db2.gz KHUZLKCXJZSXGE-ZWNOBZJWSA-N 1 0 366.870 5.047 20 5 FKBDRO CC(C)(C[NH2+]Cc1ccc(-c2ccc([N+](=O)[O-])cc2)s1)C(F)(F)F ZINC000558680955 568475538 /nfs/dbraw/zinc/47/55/38/568475538.db2.gz NLNPZIOTWZKACU-UHFFFAOYSA-N 1 0 358.385 5.001 20 5 FKBDRO Cc1ccc(C[NH2+][C@@H](c2cccc(C(F)(F)F)c2)C2CC2)cc1[N+](=O)[O-] ZINC000558789003 568477370 /nfs/dbraw/zinc/47/73/70/568477370.db2.gz GMAVKDHCDMFSNN-GOSISDBHSA-N 1 0 364.367 5.163 20 5 FKBDRO O=[N+]([O-])c1ccc(C(F)(F)F)c(C[NH2+]C2(c3cccc(Cl)c3)CC2)c1 ZINC000559147424 568486105 /nfs/dbraw/zinc/48/61/05/568486105.db2.gz YIXJPGRCMXPELQ-UHFFFAOYSA-N 1 0 370.758 5.046 20 5 FKBDRO C[C@H]([NH2+]Cc1cc([N+](=O)[O-])ccc1C(F)(F)F)c1cc2ccccc2o1 ZINC000559187993 568486760 /nfs/dbraw/zinc/48/67/60/568486760.db2.gz RMENLCUFGPXVGY-NSHDSACASA-N 1 0 364.323 5.211 20 5 FKBDRO C[C@@H]([NH2+]Cc1cnc(-c2ccc(Cl)cc2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000559951797 568503735 /nfs/dbraw/zinc/50/37/35/568503735.db2.gz DMLSYLNQQUQCEU-GFCCVEGCSA-N 1 0 373.865 5.223 20 5 FKBDRO C[C@H]([NH2+]Cc1cnc(-c2ccc(Cl)cc2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000559951798 568503771 /nfs/dbraw/zinc/50/37/71/568503771.db2.gz DMLSYLNQQUQCEU-LBPRGKRZSA-N 1 0 373.865 5.223 20 5 FKBDRO CC(C)Oc1ccc([C@H](C)[NH2+][C@@H](C)c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000560244918 568527359 /nfs/dbraw/zinc/52/73/59/568527359.db2.gz FZNGTVNEAFCPOO-KBPBESRZSA-N 1 0 362.857 5.447 20 5 FKBDRO CC(C)Oc1ccc([C@@H](C)[NH2+][C@@H](C)c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000560244922 568527326 /nfs/dbraw/zinc/52/73/26/568527326.db2.gz FZNGTVNEAFCPOO-UONOGXRCSA-N 1 0 362.857 5.447 20 5 FKBDRO CC(C)Oc1ccc([C@@H](C)[NH2+][C@H](C)c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000560244924 568527336 /nfs/dbraw/zinc/52/73/36/568527336.db2.gz FZNGTVNEAFCPOO-ZIAGYGMSSA-N 1 0 362.857 5.447 20 5 FKBDRO C[C@@H]([NH2+]CC1(C(F)(F)F)CC1)c1ccc(-c2ccccc2[N+](=O)[O-])s1 ZINC000560584614 568559831 /nfs/dbraw/zinc/55/98/31/568559831.db2.gz LAKLDVSRWJSAOI-LLVKDONJSA-N 1 0 370.396 5.316 20 5 FKBDRO