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]([NH2+]Cc1ccc(Br)o1)c1ccc(Cl)cc1Cl ZINC000019917696 212083554 /nfs/dbraw/zinc/08/35/54/212083554.db2.gz NCXLBKXTQGZBKU-MRVPVSSYSA-N 1 1 349.055 5.200 20 0 EKADMO C[C@H]([NH2+]Cc1ccc(Br)o1)c1ccc(Cl)cc1Cl ZINC000019917698 202026929 /nfs/dbraw/zinc/02/69/29/202026929.db2.gz NCXLBKXTQGZBKU-QMMMGPOBSA-N 1 1 349.055 5.200 20 0 EKADMO C[C@@H]([NH2+]Cc1ccc(Br)o1)c1ccc(Cl)c(Cl)c1 ZINC000020126052 212104133 /nfs/dbraw/zinc/10/41/33/212104133.db2.gz AFVBZCHYQKETNV-MRVPVSSYSA-N 1 1 349.055 5.200 20 0 EKADMO C[C@H]([NH2+]Cc1ccc(Br)o1)c1ccc(Cl)c(Cl)c1 ZINC000020126053 202032749 /nfs/dbraw/zinc/03/27/49/202032749.db2.gz AFVBZCHYQKETNV-QMMMGPOBSA-N 1 1 349.055 5.200 20 0 EKADMO COCc1cccc(C[NH2+]Cc2c(Cl)ccc(Cl)c2Cl)c1 ZINC000038010732 523053869 /nfs/dbraw/zinc/05/38/69/523053869.db2.gz KMHSRDGRFWQWTN-UHFFFAOYSA-N 1 1 344.669 5.083 20 0 EKADMO C[C@H]([NH2+]Cc1cc(F)ccc1Br)c1ccc(Cl)s1 ZINC000038039077 213195426 /nfs/dbraw/zinc/19/54/26/213195426.db2.gz LLSXGJDFOCXUNJ-QMMMGPOBSA-N 1 1 348.668 5.154 20 0 EKADMO C[C@@H]([NH2+]Cc1cc(F)ccc1Br)c1ccc(Cl)s1 ZINC000038039078 213195874 /nfs/dbraw/zinc/19/58/74/213195874.db2.gz LLSXGJDFOCXUNJ-MRVPVSSYSA-N 1 1 348.668 5.154 20 0 EKADMO C[C@H]([NH2+][C@@H](C)c1cccc2ccccc21)c1nnc(-c2ccccc2)o1 ZINC000070787238 201168586 /nfs/dbraw/zinc/16/85/86/201168586.db2.gz PXTJIZPCFWWOJB-HOTGVXAUSA-N 1 1 343.430 5.302 20 0 EKADMO C[C@H]([NH2+]Cc1coc(-c2ccc(C(F)(F)F)cc2)n1)c1ccccc1 ZINC000072184410 203183469 /nfs/dbraw/zinc/18/34/69/203183469.db2.gz IVFNCNSNJIRMOO-ZDUSSCGKSA-N 1 1 346.352 5.211 20 0 EKADMO C[C@@H]([NH2+]Cc1coc(-c2ccc(C(F)(F)F)cc2)n1)c1ccccc1 ZINC000072184411 216067463 /nfs/dbraw/zinc/06/74/63/216067463.db2.gz IVFNCNSNJIRMOO-CYBMUJFWSA-N 1 1 346.352 5.211 20 0 EKADMO c1csc(-c2cnc(C[N@H+]3CCC[C@@H](c4ccccc4)CC3)o2)c1 ZINC000078583005 217080976 /nfs/dbraw/zinc/08/09/76/217080976.db2.gz BLCVVBAJEKLEAN-QGZVFWFLSA-N 1 1 338.476 5.173 20 0 EKADMO c1csc(-c2cnc(C[N@H+]3CCC[C@H](c4ccccc4)CC3)o2)c1 ZINC000078583009 217080731 /nfs/dbraw/zinc/08/07/31/217080731.db2.gz BLCVVBAJEKLEAN-KRWDZBQOSA-N 1 1 338.476 5.173 20 0 EKADMO CC(C)(C)[C@@H]1CCC[N@@H+](Cc2nnc(-c3cccc(Cl)c3)o2)CC1 ZINC000078759540 217114916 /nfs/dbraw/zinc/11/49/16/217114916.db2.gz RQGFBZWPHKBKRT-OAHLLOKOSA-N 1 1 347.890 5.038 20 0 EKADMO Cc1oc(-c2cccs2)nc1C[N@H+]1CCCCC[C@H]1c1ccco1 ZINC000078830493 217130507 /nfs/dbraw/zinc/13/05/07/217130507.db2.gz DSTCWUIZDDHFMH-INIZCTEOSA-N 1 1 342.464 5.422 20 0 EKADMO Cc1oc(-c2cccs2)nc1C[N@@H+]1CCCCC[C@H]1c1ccco1 ZINC000078830493 217130503 /nfs/dbraw/zinc/13/05/03/217130503.db2.gz DSTCWUIZDDHFMH-INIZCTEOSA-N 1 1 342.464 5.422 20 0 EKADMO c1coc([C@@H]2CCCCC[N@@H+]2Cc2coc(-c3cccs3)n2)c1 ZINC000078830743 217130466 /nfs/dbraw/zinc/13/04/66/217130466.db2.gz NUWPYQVXBKHIBL-HNNXBMFYSA-N 1 1 328.437 5.113 20 0 EKADMO c1coc([C@@H]2CCCCC[N@H+]2Cc2coc(-c3cccs3)n2)c1 ZINC000078830743 217130464 /nfs/dbraw/zinc/13/04/64/217130464.db2.gz NUWPYQVXBKHIBL-HNNXBMFYSA-N 1 1 328.437 5.113 20 0 EKADMO c1coc([C@H]2CCCCC[N@@H+]2Cc2coc(-c3cccs3)n2)c1 ZINC000078830755 217130558 /nfs/dbraw/zinc/13/05/58/217130558.db2.gz NUWPYQVXBKHIBL-OAHLLOKOSA-N 1 1 328.437 5.113 20 0 EKADMO c1coc([C@H]2CCCCC[N@H+]2Cc2coc(-c3cccs3)n2)c1 ZINC000078830755 217130555 /nfs/dbraw/zinc/13/05/55/217130555.db2.gz NUWPYQVXBKHIBL-OAHLLOKOSA-N 1 1 328.437 5.113 20 0 EKADMO COc1cc(C[N@H+]2CCCCC[C@H]2c2ccco2)ccc1SC ZINC000078830917 217130682 /nfs/dbraw/zinc/13/06/82/217130682.db2.gz VIEYQVCHDGZONA-INIZCTEOSA-N 1 1 331.481 5.127 20 0 EKADMO Cc1oc(-c2ccsc2)nc1C[N@H+]1CCCCC[C@@H]1c1ccco1 ZINC000078831363 217130200 /nfs/dbraw/zinc/13/02/00/217130200.db2.gz PBOFSNAVUCZOMT-QGZVFWFLSA-N 1 1 342.464 5.422 20 0 EKADMO Cc1oc(-c2ccsc2)nc1C[N@@H+]1CCCCC[C@@H]1c1ccco1 ZINC000078831363 217130197 /nfs/dbraw/zinc/13/01/97/217130197.db2.gz PBOFSNAVUCZOMT-QGZVFWFLSA-N 1 1 342.464 5.422 20 0 EKADMO Cc1oc(-c2ccsc2)nc1C[N@H+]1CCCCC[C@H]1c1ccco1 ZINC000078831374 217130348 /nfs/dbraw/zinc/13/03/48/217130348.db2.gz PBOFSNAVUCZOMT-KRWDZBQOSA-N 1 1 342.464 5.422 20 0 EKADMO Cc1oc(-c2ccsc2)nc1C[N@@H+]1CCCCC[C@H]1c1ccco1 ZINC000078831374 217130346 /nfs/dbraw/zinc/13/03/46/217130346.db2.gz PBOFSNAVUCZOMT-KRWDZBQOSA-N 1 1 342.464 5.422 20 0 EKADMO c1coc([C@@H]2CCCCC[N@@H+]2Cc2ncc(-c3cccs3)o2)c1 ZINC000078831385 217130597 /nfs/dbraw/zinc/13/05/97/217130597.db2.gz XMMCHINWBRXKKP-AWEZNQCLSA-N 1 1 328.437 5.113 20 0 EKADMO c1coc([C@@H]2CCCCC[N@H+]2Cc2ncc(-c3cccs3)o2)c1 ZINC000078831385 217130594 /nfs/dbraw/zinc/13/05/94/217130594.db2.gz XMMCHINWBRXKKP-AWEZNQCLSA-N 1 1 328.437 5.113 20 0 EKADMO C[C@H]([NH2+][C@@H](C)c1c(F)cccc1F)c1ccc(C(F)(F)F)cc1 ZINC000097393710 219021777 /nfs/dbraw/zinc/02/17/77/219021777.db2.gz PMBMNCGKNPAAFN-QWRGUYRKSA-N 1 1 329.312 5.395 20 0 EKADMO C[C@@H]([NH2+][C@@H](C)c1c(F)cccc1F)c1ccc(C(F)(F)F)cc1 ZINC000097393711 219021594 /nfs/dbraw/zinc/02/15/94/219021594.db2.gz PMBMNCGKNPAAFN-MNOVXSKESA-N 1 1 329.312 5.395 20 0 EKADMO C[C@@H]([NH2+][C@@H](C)c1ccc(C(F)(F)F)cc1)c1c(F)cccc1F ZINC000097393712 219021367 /nfs/dbraw/zinc/02/13/67/219021367.db2.gz PMBMNCGKNPAAFN-WDEREUQCSA-N 1 1 329.312 5.395 20 0 EKADMO C[C@@H]([NH2+][C@H](C)c1c(F)cccc1F)c1ccc(C(F)(F)F)cc1 ZINC000097393713 219021609 /nfs/dbraw/zinc/02/16/09/219021609.db2.gz PMBMNCGKNPAAFN-GHMZBOCLSA-N 1 1 329.312 5.395 20 0 EKADMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](O[C@@H](c1ccccc1)c1ccc(Cl)cc1)C2 ZINC000100092026 219090857 /nfs/dbraw/zinc/09/08/57/219090857.db2.gz OCAXFDULERPAJM-BQJUDKOJSA-N 1 1 341.882 5.071 20 0 in-man EKADMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](O[C@H](c1ccccc1)c1ccc(Cl)cc1)C2 ZINC000100092028 219090378 /nfs/dbraw/zinc/09/03/78/219090378.db2.gz OCAXFDULERPAJM-IVAOSVALSA-N 1 1 341.882 5.071 20 0 in-man EKADMO