smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCC[NH2+]Cc1cc(Cl)cc(Cl)c1O ZINC000020560056 171251559 /nfs/dbraw/zinc/25/15/59/171251559.db2.gz WLKZSHUSNGKSDX-UHFFFAOYSA-N 1 2 276.207 4.369 20 10 CICDLO CC[C@@H]([NH2+]CC1CC=CC1)c1cccc(Cl)c1O ZINC000527949499 330294284 /nfs/dbraw/zinc/29/42/84/330294284.db2.gz NVNJSBTXPZMPGX-CQSZACIVSA-N 1 2 265.784 4.053 20 10 CICDLO CC[C@@H]([NH2+]CCCCOC(C)C)c1cccc(Cl)c1O ZINC000287772376 522826060 /nfs/dbraw/zinc/82/60/60/522826060.db2.gz RPTMAOYEUVBDNE-OAHLLOKOSA-N 1 2 299.842 4.292 20 10 CICDLO Cc1cccc(C[NH2+]Cc2cc(Cl)cc(Cl)c2O)c1 ZINC000020134237 171021760 /nfs/dbraw/zinc/02/17/60/171021760.db2.gz SJOWDIJCKQYIER-UHFFFAOYSA-N 1 2 296.197 4.297 20 10 CICDLO Oc1c(F)cccc1C[NH2+][C@@H](c1ccco1)c1ccccc1 ZINC000317311874 260175419 /nfs/dbraw/zinc/17/54/19/260175419.db2.gz NMUIFCRJXURCFC-QGZVFWFLSA-N 1 2 297.329 4.004 20 10 CICDLO CC[N@H+](Cc1cccc(Cl)c1O)[C@@H](C)c1cccnc1 ZINC000290588905 328259708 /nfs/dbraw/zinc/25/97/08/328259708.db2.gz VDEBSNUMZOGQIM-LBPRGKRZSA-N 1 2 290.794 4.024 20 10 CICDLO CC[N@@H+](Cc1cccc(Cl)c1O)[C@@H](C)c1cccnc1 ZINC000290588905 328259710 /nfs/dbraw/zinc/25/97/10/328259710.db2.gz VDEBSNUMZOGQIM-LBPRGKRZSA-N 1 2 290.794 4.024 20 10 CICDLO C[C@@H]([NH2+][C@@H](C)c1cccs1)c1ccc(F)c(F)c1O ZINC000191183793 525616271 /nfs/dbraw/zinc/61/62/71/525616271.db2.gz GRDFNGKXDOVADL-BDAKNGLRSA-N 1 2 283.343 4.144 20 10 CICDLO CC(C)([NH2+]Cc1cccc(Cl)c1O)c1ccccc1F ZINC000292881749 519324099 /nfs/dbraw/zinc/32/40/99/519324099.db2.gz XVMNEYDWULLPSI-UHFFFAOYSA-N 1 2 293.769 4.210 20 10 CICDLO CC[C@H]([NH2+]CCC(C)(F)F)c1cccc(Cl)c1O ZINC000297485436 522577020 /nfs/dbraw/zinc/57/70/20/522577020.db2.gz ZPGHOMCMDRUXMC-NSHDSACASA-N 1 2 277.742 4.132 20 10 CICDLO Oc1c(Cl)cc(Cl)cc1C[NH2+]Cc1cccs1 ZINC000020139285 171025882 /nfs/dbraw/zinc/02/58/82/171025882.db2.gz DXOJTTYXXFOEPI-UHFFFAOYSA-N 1 2 288.199 4.050 20 10 CICDLO C[C@@H]([NH2+]C1(c2ccccc2)CC1)c1ccc(F)c(F)c1O ZINC000276992164 263039107 /nfs/dbraw/zinc/03/91/07/263039107.db2.gz XPLXAVBSRZLBQV-LLVKDONJSA-N 1 2 289.325 4.010 20 10 CICDLO CC[C@@H](c1ccncc1)[N@H+](C)Cc1cccc(Cl)c1O ZINC000290501685 523120713 /nfs/dbraw/zinc/12/07/13/523120713.db2.gz PEYWWGOOWRJGGY-HNNXBMFYSA-N 1 2 290.794 4.024 20 10 CICDLO CC[C@@H](c1ccncc1)[N@@H+](C)Cc1cccc(Cl)c1O ZINC000290501685 523120720 /nfs/dbraw/zinc/12/07/20/523120720.db2.gz PEYWWGOOWRJGGY-HNNXBMFYSA-N 1 2 290.794 4.024 20 10 CICDLO CC[C@H](Nc1ccc([NH+](C)C)cc1)c1ccccc1O ZINC000036335298 522768419 /nfs/dbraw/zinc/76/84/19/522768419.db2.gz HIHONHVHJLOWFQ-INIZCTEOSA-N 1 2 270.376 4.021 20 10 CICDLO CC[C@H]([NH2+]CC1CC=CC1)c1cccc(Cl)c1O ZINC000527949495 330294316 /nfs/dbraw/zinc/29/43/16/330294316.db2.gz NVNJSBTXPZMPGX-AWEZNQCLSA-N 1 2 265.784 4.053 20 10 CICDLO CC[C@H](c1ccncc1)[N@H+](C)Cc1cccc(Cl)c1O ZINC000290501689 522965781 /nfs/dbraw/zinc/96/57/81/522965781.db2.gz PEYWWGOOWRJGGY-OAHLLOKOSA-N 1 2 290.794 4.024 20 10 CICDLO CC[C@H](c1ccncc1)[N@@H+](C)Cc1cccc(Cl)c1O ZINC000290501689 522965789 /nfs/dbraw/zinc/96/57/89/522965789.db2.gz PEYWWGOOWRJGGY-OAHLLOKOSA-N 1 2 290.794 4.024 20 10 CICDLO C[C@@H]([NH2+][C@H]1CCc2ccccc21)c1ccc(F)c(F)c1O ZINC000276183077 525693227 /nfs/dbraw/zinc/69/32/27/525693227.db2.gz KJMCPIKUYCNWJF-BMIGLBTASA-N 1 2 289.325 4.009 20 10 CICDLO CC[N@H+](Cc1cccc(Cl)c1O)[C@H](C)c1cccnc1 ZINC000290588892 328259643 /nfs/dbraw/zinc/25/96/43/328259643.db2.gz VDEBSNUMZOGQIM-GFCCVEGCSA-N 1 2 290.794 4.024 20 10 CICDLO CC[N@@H+](Cc1cccc(Cl)c1O)[C@H](C)c1cccnc1 ZINC000290588892 328259644 /nfs/dbraw/zinc/25/96/44/328259644.db2.gz VDEBSNUMZOGQIM-GFCCVEGCSA-N 1 2 290.794 4.024 20 10 CICDLO C[C@H]([NH2+][C@H]1CCc2ccccc21)c1ccc(F)c(F)c1O ZINC000276183084 525634767 /nfs/dbraw/zinc/63/47/67/525634767.db2.gz KJMCPIKUYCNWJF-BONVTDFDSA-N 1 2 289.325 4.009 20 10 CICDLO CSc1ccc(NCc2c(C)c3ccccc3n2C)[nH+]c1 ZINC000489962896 332074812 /nfs/dbraw/zinc/07/48/12/332074812.db2.gz CSWFUSIUHKGSFX-UHFFFAOYSA-N 1 2 297.427 4.216 20 10 CICDLO C[C@@H]([NH2+][C@@H]1CCc2ccccc21)c1ccc(F)c(F)c1O ZINC000276183094 525652096 /nfs/dbraw/zinc/65/20/96/525652096.db2.gz KJMCPIKUYCNWJF-MEBBXXQBSA-N 1 2 289.325 4.009 20 10 CICDLO C[C@H]([NH2+]C1(c2ccccc2)CC1)c1ccc(F)c(F)c1O ZINC000276992167 263039126 /nfs/dbraw/zinc/03/91/26/263039126.db2.gz XPLXAVBSRZLBQV-NSHDSACASA-N 1 2 289.325 4.010 20 10 CICDLO CC(C)([NH2+]Cc1cccc(Cl)c1O)c1ccccc1 ZINC000271811896 327528347 /nfs/dbraw/zinc/52/83/47/327528347.db2.gz CARXOPRSUMTNPY-UHFFFAOYSA-N 1 2 275.779 4.071 20 10 CICDLO CCC[C@H](CC)[NH2+]Cc1cc(Cl)cc(Cl)c1O ZINC000050400652 521082632 /nfs/dbraw/zinc/08/26/32/521082632.db2.gz VFHCIRXDIJGZEP-NSHDSACASA-N 1 2 276.207 4.367 20 10 CICDLO C[C@H]([NH2+][C@@H]1CCc2ccccc21)c1ccc(F)c(F)c1O ZINC000276183100 525583246 /nfs/dbraw/zinc/58/32/46/525583246.db2.gz KJMCPIKUYCNWJF-ZUZCIYMTSA-N 1 2 289.325 4.009 20 10 CICDLO Oc1c(F)cccc1C[NH2+][C@H](c1ccco1)c1ccccc1 ZINC000317311868 260175491 /nfs/dbraw/zinc/17/54/91/260175491.db2.gz NMUIFCRJXURCFC-KRWDZBQOSA-N 1 2 297.329 4.004 20 10 CICDLO CC[C@@H](Nc1ccc([NH+](C)C)cc1)c1ccccc1O ZINC000036335299 522958309 /nfs/dbraw/zinc/95/83/09/522958309.db2.gz HIHONHVHJLOWFQ-MRXNPFEDSA-N 1 2 270.376 4.021 20 10 CICDLO