smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1-c1cc(C(=O)NC[C@@H]2CCC[N@H+]3CCCC[C@H]23)n(C)n1 ZINC000217922901 208831946 /nfs/dbraw/zinc/83/19/46/208831946.db2.gz OJCSZXRGAQMWEK-QFBILLFUSA-N 1 1 382.508 3.090 50 70 biogenic GGIAMO COc1cccc(-n2cc(CNC(=O)[C@@H](c3ccccc3C)[NH+](C)C)cn2)c1 ZINC000217165140 570313208 /nfs/dbraw/zinc/31/32/08/570313208.db2.gz SQYOYNVLRTWQOB-OAQYLSRUSA-N 1 1 378.476 3.108 50 70 GGIAMO COc1ccc(-n2ncc(C(=O)NC[C@@H]3CCC[N@H+]4CCCC[C@H]34)c2C)cc1 ZINC000217660290 209186092 /nfs/dbraw/zinc/18/60/92/209186092.db2.gz VFDCJOLMWUQVJV-LAUBAEHRSA-N 1 1 382.508 3.184 50 70 biogenic GGIAMO O=C(NC[C@@H]1CCC[N@H+]2CCCC[C@H]12)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 ZINC000217906211 209185709 /nfs/dbraw/zinc/18/57/09/209185709.db2.gz ZYZUPOYQAQQFRW-FRQCXROJSA-N 1 1 389.927 3.074 50 70 biogenic GGIAMO O=C(NC[C@@H]1CCC[N@H+]2CCCC[C@H]12)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 ZINC000217706541 209185498 /nfs/dbraw/zinc/18/54/98/209185498.db2.gz HSWGZGRXERJQHR-FRQCXROJSA-N 1 1 389.927 3.074 50 70 biogenic GGIAMO CC[C@H](C)[C@H](C(=O)NC[C@@H]1CCC[N@H+]2CCCC[C@H]12)N1Cc2ccccc2C1=O ZINC000217761327 209183550 /nfs/dbraw/zinc/18/35/50/209183550.db2.gz HANDTSCJNTVQLR-MOXQZVSFSA-N 1 1 397.563 3.438 50 70 biogenic GGIAMO COc1ccc(OC)c2c1cc(C(=O)NC[C@@H]1CCC[N@H+]3CCCC[C@H]13)n2C ZINC000217745641 211753045 /nfs/dbraw/zinc/75/30/45/211753045.db2.gz BEKFPQCMQDPWQD-DOTOQJQBSA-N 1 1 385.508 3.190 50 70 biogenic GGIAMO CC1=C(CC[N@H+]2CCn3nc([C@@H](O)c4nccn4C)cc3C2)C(C)(C)CCC1 ZINC000218403237 570333560 /nfs/dbraw/zinc/33/35/60/570333560.db2.gz NRWADKKDLQCQJX-HXUWFJFHSA-N 1 1 383.540 3.431 50 70 GGIAMO CC1=C(CC[N@@H+]2CCn3nc([C@@H](O)c4nccn4C)cc3C2)C(C)(C)CCC1 ZINC000218403237 570333565 /nfs/dbraw/zinc/33/35/65/570333565.db2.gz NRWADKKDLQCQJX-HXUWFJFHSA-N 1 1 383.540 3.431 50 70 GGIAMO COc1ccc(-c2n[nH]cc2C(=O)NC[C@@H]2CCC[N@H+]3CCCC[C@H]23)c(OC)c1 ZINC000217733289 212113006 /nfs/dbraw/zinc/11/30/06/212113006.db2.gz YUXAODGCWGZBGA-HNAYVOBHSA-N 1 1 398.507 3.088 50 70 biogenic GGIAMO Cc1nn(C(C)C)c(C)c1-c1cc(C(=O)NC[C@@H]2CCC[N@H+]3CCCC[C@H]23)[nH]n1 ZINC000217803952 212112731 /nfs/dbraw/zinc/11/27/31/212112731.db2.gz TWUMQFHYDVBGEA-FXAWDEMLSA-N 1 1 398.555 3.465 50 70 biogenic GGIAMO O=C(NC[C@@H]1CCC[N@H+]2CCCC[C@H]12)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 ZINC000217906305 212112202 /nfs/dbraw/zinc/11/22/02/212112202.db2.gz ZYZUPOYQAQQFRW-TXPKVOOTSA-N 1 1 389.927 3.074 50 70 biogenic GGIAMO Cc1nnc([C@H](C)NC(=O)c2ccc(C[N@H+]3CCc4ccccc4C3)cc2)[nH]1 ZINC000217022689 570311536 /nfs/dbraw/zinc/31/15/36/570311536.db2.gz LHTKKYQOFQJXHQ-HNNXBMFYSA-N 1 1 375.476 3.162 50 70 GGIAMO Cc1nc([C@H](C)NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)n[nH]1 ZINC000217022689 570311538 /nfs/dbraw/zinc/31/15/38/570311538.db2.gz LHTKKYQOFQJXHQ-HNNXBMFYSA-N 1 1 375.476 3.162 50 70 GGIAMO Cc1nc([C@H](C)NC(=O)c2ccc(C[N@H+]3CCc4ccccc4C3)cc2)n[nH]1 ZINC000217022689 570311541 /nfs/dbraw/zinc/31/15/41/570311541.db2.gz LHTKKYQOFQJXHQ-HNNXBMFYSA-N 1 1 375.476 3.162 50 70 GGIAMO COc1ccc(OC)c(-c2cc(C(=O)NC[C@@H]3CCC[N@H+]4CCCC[C@H]34)[nH]n2)c1 ZINC000217764286 570321217 /nfs/dbraw/zinc/32/12/17/570321217.db2.gz JEDHFMAFNADSEX-MGPUTAFESA-N 1 1 398.507 3.088 50 70 biogenic GGIAMO CC1=C(CC[N@H+]2CCn3nc([C@H](O)c4nccn4C)cc3C2)C(C)(C)CCC1 ZINC000218403322 570333814 /nfs/dbraw/zinc/33/38/14/570333814.db2.gz NRWADKKDLQCQJX-FQEVSTJZSA-N 1 1 383.540 3.431 50 70 GGIAMO CC1=C(CC[N@@H+]2CCn3nc([C@H](O)c4nccn4C)cc3C2)C(C)(C)CCC1 ZINC000218403322 570333818 /nfs/dbraw/zinc/33/38/18/570333818.db2.gz NRWADKKDLQCQJX-FQEVSTJZSA-N 1 1 383.540 3.431 50 70 GGIAMO Cc1cc(CN2Cc3cnn(CCO)c3C2)c(C)c(C[N@@H+]2CCC[C@@H](C)C2)c1 ZINC000217528944 570317764 /nfs/dbraw/zinc/31/77/64/570317764.db2.gz RDIFRFKOCSYQOM-QGZVFWFLSA-N 1 1 382.552 3.240 50 70 GGIAMO O=C(NC[C@@H]1CCC[N@H+]2CCCC[C@H]12)[C@H]1CC(=O)N(c2ccccc2Cl)C1 ZINC000217798257 209186070 /nfs/dbraw/zinc/18/60/70/209186070.db2.gz COHMKRIXOONGBH-XYJFISCASA-N 1 1 389.927 3.074 50 70 biogenic GGIAMO COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)NC[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000218126619 209184652 /nfs/dbraw/zinc/18/46/52/209184652.db2.gz UJMWPLSXRAZJAY-OXJNMPFZSA-N 1 1 394.519 3.178 50 70 biogenic GGIAMO CCc1[nH+]ccn1CCC(=O)N[C@@H](c1cnc2ccccc2c1)C1CC(O)C1 ZINC000218382715 211758924 /nfs/dbraw/zinc/75/89/24/211758924.db2.gz ZUCLDQNZDALLSZ-CWZMJNCASA-N 1 1 378.476 3.012 50 70 GGIAMO COc1cccc(-n2cc(CNC(=O)[C@H](c3ccccc3C)[NH+](C)C)cn2)c1 ZINC000217165151 570313108 /nfs/dbraw/zinc/31/31/08/570313108.db2.gz SQYOYNVLRTWQOB-NRFANRHFSA-N 1 1 378.476 3.108 50 70 GGIAMO Cc1nnc([C@@H](C)NC(=O)c2ccc(C[N@H+]3CCc4ccccc4C3)cc2)[nH]1 ZINC000217022651 570311459 /nfs/dbraw/zinc/31/14/59/570311459.db2.gz LHTKKYQOFQJXHQ-OAHLLOKOSA-N 1 1 375.476 3.162 50 70 GGIAMO Cc1nc([C@@H](C)NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)n[nH]1 ZINC000217022651 570311463 /nfs/dbraw/zinc/31/14/63/570311463.db2.gz LHTKKYQOFQJXHQ-OAHLLOKOSA-N 1 1 375.476 3.162 50 70 GGIAMO Cc1nc([C@@H](C)NC(=O)c2ccc(C[N@H+]3CCc4ccccc4C3)cc2)n[nH]1 ZINC000217022651 570311467 /nfs/dbraw/zinc/31/14/67/570311467.db2.gz LHTKKYQOFQJXHQ-OAHLLOKOSA-N 1 1 375.476 3.162 50 70 GGIAMO CN(CCc1nc2cc(F)ccc2[nH]1)C(=O)[C@@H]1CCC[N@H+]1Cc1ccccc1 ZINC000218750043 570340305 /nfs/dbraw/zinc/34/03/05/570340305.db2.gz FLSASQPCFCEADX-FQEVSTJZSA-N 1 1 380.467 3.368 50 70 GGIAMO CN(CCc1nc2ccc(F)cc2[nH]1)C(=O)[C@@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000218750043 570340308 /nfs/dbraw/zinc/34/03/08/570340308.db2.gz FLSASQPCFCEADX-FQEVSTJZSA-N 1 1 380.467 3.368 50 70 GGIAMO CN(CCc1nc2ccc(F)cc2[nH]1)C(=O)[C@@H]1CCC[N@H+]1Cc1ccccc1 ZINC000218750043 570340309 /nfs/dbraw/zinc/34/03/09/570340309.db2.gz FLSASQPCFCEADX-FQEVSTJZSA-N 1 1 380.467 3.368 50 70 GGIAMO