smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H]([NH2+]C1CC[NH+](CCc2ccncc2)CC1)c1ccccc1O ZINC000095940785 564142015 /nfs/dbraw/zinc/14/20/15/564142015.db2.gz SCPOEKPLWIWJCU-FQEVSTJZSA-N 2 2 339.483 3.535 50 10 EHCALP Cc1c[nH+]c(C2CC2)n1[C@H]1CCC[N@H+](Cc2cccc(F)c2O)C1 ZINC000581806148 1132368107 /nfs/dbraw/zinc/36/81/07/1132368107.db2.gz MEWFJPCDODDDOT-INIZCTEOSA-N 2 2 329.419 3.751 50 10 EHCALP Cc1c[nH+]c(C2CC2)n1[C@H]1CCC[N@@H+](Cc2cccc(F)c2O)C1 ZINC000581806148 1132368116 /nfs/dbraw/zinc/36/81/16/1132368116.db2.gz MEWFJPCDODDDOT-INIZCTEOSA-N 2 2 329.419 3.751 50 10 EHCALP CC[C@H]([NH2+][C@H]1CC[N@H+](Cc2ccccn2)C[C@@H]1C)c1ccccc1O ZINC000155870274 201397764 /nfs/dbraw/zinc/39/77/64/201397764.db2.gz BFEOHTMAOUQYPU-VDGAXYAQSA-N 2 2 339.483 3.739 50 10 EHCALP CC[C@H]([NH2+][C@H]1CC[N@@H+](Cc2ccccn2)C[C@@H]1C)c1ccccc1O ZINC000155870274 201397767 /nfs/dbraw/zinc/39/77/67/201397767.db2.gz BFEOHTMAOUQYPU-VDGAXYAQSA-N 2 2 339.483 3.739 50 10 EHCALP CC[C@@H]([NH2+]C1CC[NH+](CCc2ccncc2)CC1)c1ccccc1O ZINC000095940786 564141984 /nfs/dbraw/zinc/14/19/84/564141984.db2.gz SCPOEKPLWIWJCU-HXUWFJFHSA-N 2 2 339.483 3.535 50 10 EHCALP CC[C@H]([NH2+][C@@H]1CC[N@H+](Cc2ccccn2)C[C@@H]1C)c1ccccc1O ZINC000155870047 201397082 /nfs/dbraw/zinc/39/70/82/201397082.db2.gz BFEOHTMAOUQYPU-FFZOFVMBSA-N 2 2 339.483 3.739 50 10 EHCALP CC[C@H]([NH2+][C@@H]1CC[N@@H+](Cc2ccccn2)C[C@@H]1C)c1ccccc1O ZINC000155870047 201397085 /nfs/dbraw/zinc/39/70/85/201397085.db2.gz BFEOHTMAOUQYPU-FFZOFVMBSA-N 2 2 339.483 3.739 50 10 EHCALP CC[C@@H]([NH2+]C1CCN(c2ccc(C)c[nH+]2)CC1)c1ccccc1O ZINC000156000959 564008660 /nfs/dbraw/zinc/00/86/60/564008660.db2.gz NMHATJDQJLLEFO-GOSISDBHSA-N 2 2 325.456 3.805 50 10 EHCALP CCOc1cccc(C[NH2+][C@H](C)c2ccc(-n3cc[nH+]c3)cc2)c1O ZINC000069517672 564170055 /nfs/dbraw/zinc/17/00/55/564170055.db2.gz JFFZZJTYLKKFLX-OAHLLOKOSA-N 2 2 337.423 3.827 50 10 EHCALP CC[C@H]([NH2+][C@H]1CC[N@H+](Cc2ccccn2)C[C@H]1C)c1ccccc1O ZINC000248540271 564072369 /nfs/dbraw/zinc/07/23/69/564072369.db2.gz BFEOHTMAOUQYPU-UXPWSPDFSA-N 2 2 339.483 3.739 50 10 EHCALP CC[C@H]([NH2+][C@H]1CC[N@@H+](Cc2ccccn2)C[C@H]1C)c1ccccc1O ZINC000248540271 564072370 /nfs/dbraw/zinc/07/23/70/564072370.db2.gz BFEOHTMAOUQYPU-UXPWSPDFSA-N 2 2 339.483 3.739 50 10 EHCALP Cc1c[nH+]c(C2CC2)n1C[C@H]1CCC[N@H+](Cc2cccc(F)c2O)C1 ZINC000581807423 1132370062 /nfs/dbraw/zinc/37/00/62/1132370062.db2.gz MVVBQGKMULFFPS-HNNXBMFYSA-N 2 2 343.446 3.826 50 10 EHCALP Cc1c[nH+]c(C2CC2)n1C[C@H]1CCC[N@@H+](Cc2cccc(F)c2O)C1 ZINC000581807423 1132370071 /nfs/dbraw/zinc/37/00/71/1132370071.db2.gz MVVBQGKMULFFPS-HNNXBMFYSA-N 2 2 343.446 3.826 50 10 EHCALP CC[C@H]([NH2+]Cc1ccc(-n2cc[nH+]c2)c(F)c1)c1ccccc1O ZINC000155304096 564138339 /nfs/dbraw/zinc/13/83/39/564138339.db2.gz NOBHDQACOSQUPR-KRWDZBQOSA-N 2 2 325.387 3.958 50 10 EHCALP Cc1cn2c([nH+]1)[C@H](C[NH2+]Cc1ccc(N3CCCCC3)cc1)CCC2 ZINC000089702122 564113203 /nfs/dbraw/zinc/11/32/03/564113203.db2.gz WUMPKPHEEULEFO-IBGZPJMESA-N 2 2 338.499 3.849 50 10 EHCALP CCOc1cccc(C[NH2+][C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)c1O ZINC000069517670 564170061 /nfs/dbraw/zinc/17/00/61/564170061.db2.gz JFFZZJTYLKKFLX-HNNXBMFYSA-N 2 2 337.423 3.827 50 10 EHCALP Cc1c[nH+]c(C2CC2)n1[C@@H]1CCC[N@H+](Cc2cccc(F)c2O)C1 ZINC000581806153 1132368317 /nfs/dbraw/zinc/36/83/17/1132368317.db2.gz MEWFJPCDODDDOT-MRXNPFEDSA-N 2 2 329.419 3.751 50 10 EHCALP Cc1c[nH+]c(C2CC2)n1[C@@H]1CCC[N@@H+](Cc2cccc(F)c2O)C1 ZINC000581806153 1132368327 /nfs/dbraw/zinc/36/83/27/1132368327.db2.gz MEWFJPCDODDDOT-MRXNPFEDSA-N 2 2 329.419 3.751 50 10 EHCALP CC[C@H]([NH2+]C1CCN(c2ccc(C)c[nH+]2)CC1)c1ccccc1O ZINC000156000851 564008670 /nfs/dbraw/zinc/00/86/70/564008670.db2.gz NMHATJDQJLLEFO-SFHVURJKSA-N 2 2 325.456 3.805 50 10 EHCALP Cc1cn2c([nH+]1)[C@@H](C[NH2+]Cc1ccc(N3CCCCC3)cc1)CCC2 ZINC000089702123 564113176 /nfs/dbraw/zinc/11/31/76/564113176.db2.gz WUMPKPHEEULEFO-LJQANCHMSA-N 2 2 338.499 3.849 50 10 EHCALP Cc1c[nH+]c(C2CC2)n1C[C@@H]1CCC[N@H+](Cc2cccc(F)c2O)C1 ZINC000581807425 1132370195 /nfs/dbraw/zinc/37/01/95/1132370195.db2.gz MVVBQGKMULFFPS-OAHLLOKOSA-N 2 2 343.446 3.826 50 10 EHCALP Cc1c[nH+]c(C2CC2)n1C[C@@H]1CCC[N@@H+](Cc2cccc(F)c2O)C1 ZINC000581807425 1132370203 /nfs/dbraw/zinc/37/02/03/1132370203.db2.gz MVVBQGKMULFFPS-OAHLLOKOSA-N 2 2 343.446 3.826 50 10 EHCALP Oc1ccc(-c2ccc(F)cc2)cc1C[NH2+]CCCn1cc[nH+]c1 ZINC000045373457 563929192 /nfs/dbraw/zinc/92/91/92/563929192.db2.gz ZVCFJGDNNHVKNO-UHFFFAOYSA-N 2 2 325.387 3.575 50 10 EHCALP CC[NH+](CC)CCn1c2ccccc2[nH+]c1NCc1ccccc1O ZINC000000532364 564021579 /nfs/dbraw/zinc/02/15/79/564021579.db2.gz LBLJCDSPZCIXEZ-UHFFFAOYSA-N 2 2 338.455 3.696 50 10 EHCALP CC[C@@H]([NH2+]Cc1ccc(-n2cc[nH+]c2)c(F)c1)c1ccccc1O ZINC000155304197 564138318 /nfs/dbraw/zinc/13/83/18/564138318.db2.gz NOBHDQACOSQUPR-QGZVFWFLSA-N 2 2 325.387 3.958 50 10 EHCALP CC[C@H]([NH2+][C@@H]1CC[N@H+](Cc2ccccn2)C[C@H]1C)c1ccccc1O ZINC000248540270 564072395 /nfs/dbraw/zinc/07/23/95/564072395.db2.gz BFEOHTMAOUQYPU-LSTHTHJFSA-N 2 2 339.483 3.739 50 10 EHCALP CC[C@H]([NH2+][C@@H]1CC[N@@H+](Cc2ccccn2)C[C@H]1C)c1ccccc1O ZINC000248540270 564072396 /nfs/dbraw/zinc/07/23/96/564072396.db2.gz BFEOHTMAOUQYPU-LSTHTHJFSA-N 2 2 339.483 3.739 50 10 EHCALP