smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+][C@@H]1CCCC[C@H]1Nc1[nH+]c2ccccc2n1Cc1ccc(Br)cc1 ZINC000095077382 211218448 /nfs/dbraw/zinc/21/84/48/211218448.db2.gz OVDLVFUAQPWHRU-IAGOWNOFSA-N 2 2 399.336 4.529 10 0 GJAELP CC[NH+](CC)CCC[NH2+]Cc1cccc(OC)c1OCc1ccc(Cl)cc1 ZINC000013734142 210085646 /nfs/dbraw/zinc/08/56/46/210085646.db2.gz IAMPGMNQGOMSEH-UHFFFAOYSA-N 2 2 390.955 4.749 10 0 GJAELP CCOc1cc(C[NH2+]CCCn2cc[nH+]c2)ccc1OCc1ccc(Cl)cc1 ZINC000010314011 204333914 /nfs/dbraw/zinc/33/39/14/204333914.db2.gz GLKUPHRLGCXMSI-UHFFFAOYSA-N 2 2 399.922 4.694 10 0 GJAELP CC(C)c1cc(NC[C@@H]2CCC[NH2+]C2)nc(-c2ccc(C(F)(F)F)cc2)[nH+]1 ZINC000073684932 519833525 /nfs/dbraw/zinc/83/35/25/519833525.db2.gz HZCPZRIJIXWOEH-CQSZACIVSA-N 2 2 378.442 4.697 10 0 GJAELP Clc1ccc(OCc2ccccc2Cl)c(C[NH2+]CCCn2cc[nH+]c2)c1 ZINC000010314050 570568575 /nfs/dbraw/zinc/56/85/75/570568575.db2.gz BIEZCLFMFODYRZ-UHFFFAOYSA-N 2 2 390.314 4.949 10 0 GJAELP Cc1c(C[NH2+]CC[NH+](C)C)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000020477615 570261375 /nfs/dbraw/zinc/26/13/75/570261375.db2.gz GGVBRUPNMDVGDV-UHFFFAOYSA-N 2 2 390.358 4.956 10 0 GJAELP CCOc1cc(C[NH2+]CCCn2cc[nH+]c2)ccc1OCc1ccccc1Cl ZINC000010314012 570568553 /nfs/dbraw/zinc/56/85/53/570568553.db2.gz JBPHWLGNVRPJBQ-UHFFFAOYSA-N 2 2 399.922 4.694 10 0 GJAELP Clc1cc(Br)ccc1-c1ccc(C[NH2+]CCCn2cc[nH+]c2)o1 ZINC000010314132 570568470 /nfs/dbraw/zinc/56/84/70/570568470.db2.gz YQKPXFAIHOXNLI-UHFFFAOYSA-N 2 2 394.700 4.739 10 0 GJAELP CCOc1cccc(C[NH2+]CCCn2cc[nH+]c2)c1OCc1ccccc1Cl ZINC000013717495 570779688 /nfs/dbraw/zinc/77/96/88/570779688.db2.gz MHKJHKNULPWWLK-UHFFFAOYSA-N 2 2 399.922 4.694 10 0 GJAELP Clc1ccc(COc2ccc(Cl)cc2C[NH2+]CCCn2cc[nH+]c2)cc1 ZINC000010314049 570568488 /nfs/dbraw/zinc/56/84/88/570568488.db2.gz SRWPNMUMQSWIAF-UHFFFAOYSA-N 2 2 390.314 4.949 10 0 GJAELP CCOc1cc(C[NH2+]CCCn2cc[nH+]c2)cc(Cl)c1OCc1ccccc1 ZINC000010314035 570568566 /nfs/dbraw/zinc/56/85/66/570568566.db2.gz KPOXLNZHKASOPR-UHFFFAOYSA-N 2 2 399.922 4.694 10 0 GJAELP Cc1cccc2[nH+]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]Cc4ncc[nH]4)C=C3C)[nH]c21 ZINC000077262185 560046736 /nfs/dbraw/zinc/04/67/36/560046736.db2.gz MFJAWMVPCDRLDO-UFYCRDLUSA-N 2 2 391.563 4.781 10 0 biogenic GJAELP Cc1cccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]Cc4ncc[nH]4)C=C3C)[nH+]c21 ZINC000077262185 560046737 /nfs/dbraw/zinc/04/67/37/560046737.db2.gz MFJAWMVPCDRLDO-UFYCRDLUSA-N 2 2 391.563 4.781 10 0 biogenic GJAELP CCCc1cc(NC[C@@H]2CCC[NH2+]C2)nc(-c2ccc(C(F)(F)F)cc2)[nH+]1 ZINC000073684936 521381852 /nfs/dbraw/zinc/38/18/52/521381852.db2.gz DRJADZYPJVKVSZ-CQSZACIVSA-N 2 2 378.442 4.526 10 0 GJAELP CCOc1cccc(C[NH2+]CCCn2cc[nH+]c2)c1OCc1ccc(Cl)cc1 ZINC000013717493 570779697 /nfs/dbraw/zinc/77/96/97/570779697.db2.gz WPURKYGUEHULFN-UHFFFAOYSA-N 2 2 399.922 4.694 10 0 GJAELP CCCc1cc(NC[C@H]2CCC[NH2+]C2)nc(-c2ccc(C(F)(F)F)cc2)[nH+]1 ZINC000073684938 521380582 /nfs/dbraw/zinc/38/05/82/521380582.db2.gz DRJADZYPJVKVSZ-AWEZNQCLSA-N 2 2 378.442 4.526 10 0 GJAELP CC(C)c1cc(NCC2CC[NH2+]CC2)nc(-c2ccc(C(F)(F)F)cc2)[nH+]1 ZINC000073684386 519833447 /nfs/dbraw/zinc/83/34/47/519833447.db2.gz PGHXHVVHMROJAB-UHFFFAOYSA-N 2 2 378.442 4.697 10 0 GJAELP CC[NH+](CC)CCC[NH2+]Cc1cc(Cl)ccc1OCc1ccc(F)cc1 ZINC000013734323 221285834 /nfs/dbraw/zinc/28/58/34/221285834.db2.gz WHRWIXMMBFIRRH-UHFFFAOYSA-N 2 2 378.919 4.880 10 0 GJAELP CC[N@@H+]1CCC[C@@H]1C[NH2+]Cc1cn(Cc2ccccc2Cl)c2ccccc12 ZINC000022936867 207265246 /nfs/dbraw/zinc/26/52/46/207265246.db2.gz CYJAUTFCEUSTEY-HXUWFJFHSA-N 2 2 381.951 4.917 10 0 GJAELP CC[N@H+]1CCC[C@@H]1C[NH2+]Cc1cn(Cc2ccccc2Cl)c2ccccc12 ZINC000022936867 207265249 /nfs/dbraw/zinc/26/52/49/207265249.db2.gz CYJAUTFCEUSTEY-HXUWFJFHSA-N 2 2 381.951 4.917 10 0 GJAELP CCCc1cc(NCC2CC[NH2+]CC2)nc(-c2ccc(C(F)(F)F)cc2)[nH+]1 ZINC000073684387 521378196 /nfs/dbraw/zinc/37/81/96/521378196.db2.gz WAZPNETVLBOJDZ-UHFFFAOYSA-N 2 2 378.442 4.526 10 0 GJAELP [NH3+][C@H]1CCCC[C@H]1Nc1[nH+]c2ccccc2n1Cc1ccc(Br)cc1 ZINC000095077380 222328795 /nfs/dbraw/zinc/32/87/95/222328795.db2.gz OVDLVFUAQPWHRU-DLBZAZTESA-N 2 2 399.336 4.529 10 0 GJAELP Clc1ccc(COc2ccc(C[NH2+]CCCn3cc[nH+]c3)cc2)c(Cl)c1 ZINC000010313985 570568288 /nfs/dbraw/zinc/56/82/88/570568288.db2.gz PMCIORGQCTZQJO-UHFFFAOYSA-N 2 2 390.314 4.949 10 0 GJAELP Clc1cc(C[NH2+]CCCn2cc[nH+]c2)cc(Cl)c1OCc1ccccc1 ZINC000010314143 221100111 /nfs/dbraw/zinc/10/01/11/221100111.db2.gz SDAMCMBIACLDHP-UHFFFAOYSA-N 2 2 390.314 4.949 10 0 GJAELP [NH3+]C1CCC(Nc2[nH+]c3ccccc3n2Cc2ccc(Br)cc2)CC1 ZINC000095077195 222329194 /nfs/dbraw/zinc/32/91/94/222329194.db2.gz DXFBWNXHRSYCIS-UHFFFAOYSA-N 2 2 399.336 4.529 10 0 GJAELP COc1cc(C[NH2+]CCCn2cc[nH+]c2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000010314128 570568525 /nfs/dbraw/zinc/56/85/25/570568525.db2.gz RQFMHPXDRRHQNE-UHFFFAOYSA-N 2 2 399.922 4.612 10 0 GJAELP CC(C)c1cc(NC[C@H]2CCC[NH2+]C2)nc(-c2ccc(C(F)(F)F)cc2)[nH+]1 ZINC000073684933 519833522 /nfs/dbraw/zinc/83/35/22/519833522.db2.gz HZCPZRIJIXWOEH-AWEZNQCLSA-N 2 2 378.442 4.697 10 0 GJAELP CC[N@@H+]1CCC[C@H]1C[NH2+]Cc1cn(Cc2ccccc2Cl)c2ccccc12 ZINC000022936871 207265963 /nfs/dbraw/zinc/26/59/63/207265963.db2.gz CYJAUTFCEUSTEY-FQEVSTJZSA-N 2 2 381.951 4.917 10 0 GJAELP CC[N@H+]1CCC[C@H]1C[NH2+]Cc1cn(Cc2ccccc2Cl)c2ccccc12 ZINC000022936871 207265967 /nfs/dbraw/zinc/26/59/67/207265967.db2.gz CYJAUTFCEUSTEY-FQEVSTJZSA-N 2 2 381.951 4.917 10 0 GJAELP CC[NH+](CC)CCC[NH2+]Cc1cccc(OC)c1OCc1ccccc1Cl ZINC000013734145 221285563 /nfs/dbraw/zinc/28/55/63/221285563.db2.gz BOMMZKVHEVVJIR-UHFFFAOYSA-N 2 2 390.955 4.749 10 0 GJAELP [NH3+][C@H]1CCCC[C@@H]1Nc1[nH+]c2ccccc2n1Cc1ccc(Br)cc1 ZINC000095077381 208151675 /nfs/dbraw/zinc/15/16/75/208151675.db2.gz OVDLVFUAQPWHRU-IRXDYDNUSA-N 2 2 399.336 4.529 10 0 GJAELP