smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Nc2c(-c3ccc(C)o3)[nH+]c3ccccn32)cc1 ZINC000003906238 181055645 /nfs/dbraw/zinc/05/56/45/181055645.db2.gz MSRXUNMRXNFSOJ-UHFFFAOYSA-N 1 2 319.364 4.655 50 10 DJCALO Oc1c(Cl)cc(Cl)cc1[C@@H](c1ccccc1)[NH+]1CCCC1 ZINC000032801385 563396466 /nfs/dbraw/zinc/39/64/66/563396466.db2.gz FSVHXEZIOSQDFI-MRXNPFEDSA-N 1 2 322.235 4.884 50 10 DJCALO Cc1ccc(Nc2c(-c3ccco3)[nH+]c3cccc(C)n32)cc1 ZINC000003909753 181057388 /nfs/dbraw/zinc/05/73/88/181057388.db2.gz ARAZGHSYUNFOAJ-UHFFFAOYSA-N 1 2 303.365 4.955 50 10 DJCALO Cc1ccc(-c2[nH+]c3cc(C)ccn3c2Nc2ccccc2)o1 ZINC000003909827 181057413 /nfs/dbraw/zinc/05/74/13/181057413.db2.gz XMSLHODENRWVCD-UHFFFAOYSA-N 1 2 303.365 4.955 50 10 DJCALO CCCCCn1c2ccccc2[nH+]c1NCc1cc(C)ccc1O ZINC000013537115 563382518 /nfs/dbraw/zinc/38/25/18/563382518.db2.gz LPLJROHLFFGBSA-UHFFFAOYSA-N 1 2 323.440 4.853 50 10 DJCALO Cc1ccc2[nH+]c(-c3ccco3)c(Nc3ccc(F)cc3)n2c1 ZINC000003911555 181057104 /nfs/dbraw/zinc/05/71/04/181057104.db2.gz LOBRZBAQCZRICN-UHFFFAOYSA-N 1 2 307.328 4.785 50 10 DJCALO CCN(CC)c1ccc(CNc2[nH+]c3ccccc3n2CC)cc1 ZINC000000617697 563270321 /nfs/dbraw/zinc/27/03/21/563270321.db2.gz GXJGABIAWBOGJZ-UHFFFAOYSA-N 1 2 322.456 4.515 50 10 DJCALO Cc1ccc(-c2[nH+]c3cccc(C)n3c2Nc2ccccc2)o1 ZINC000003909748 181057185 /nfs/dbraw/zinc/05/71/85/181057185.db2.gz KVDYDRSKOLLRQY-UHFFFAOYSA-N 1 2 303.365 4.955 50 10 DJCALO CCn1c2ccccc2[nH+]c1N[C@H](C)c1cc(Cl)ccc1O ZINC000000111460 563218583 /nfs/dbraw/zinc/21/85/83/563218583.db2.gz VMYQUMRRLMDEMS-LLVKDONJSA-N 1 2 315.804 4.588 50 10 DJCALO Cc1cccn2c(Nc3ccccc3C)c(-c3ccco3)[nH+]c12 ZINC000101265042 563654949 /nfs/dbraw/zinc/65/49/49/563654949.db2.gz NOZUYKHBEZEYRP-UHFFFAOYSA-N 1 2 303.365 4.955 50 10 DJCALO CCCCCn1c2ccccc2[nH+]c1NCc1ccccc1O ZINC000001798220 563795499 /nfs/dbraw/zinc/79/54/99/563795499.db2.gz HIOFCMIGLAJKPN-UHFFFAOYSA-N 1 2 309.413 4.544 50 10 DJCALO CC(C)n1c2ccccc2[nH+]c1NCc1cc(Cl)ccc1O ZINC000000520864 563664067 /nfs/dbraw/zinc/66/40/67/563664067.db2.gz BFCCZMNFROWULC-UHFFFAOYSA-N 1 2 315.804 4.588 50 10 DJCALO Cc1ccc(-c2[nH+]c3ccccn3c2Nc2ccccc2C)o1 ZINC000003906236 181055632 /nfs/dbraw/zinc/05/56/32/181055632.db2.gz NIGYABOOHIQLMM-UHFFFAOYSA-N 1 2 303.365 4.955 50 10 DJCALO Cc1ccc(Nc2c(-c3ccco3)[nH+]c3ccc(C)cn32)cc1 ZINC000003909788 181057468 /nfs/dbraw/zinc/05/74/68/181057468.db2.gz ONWUANLEZABPOT-UHFFFAOYSA-N 1 2 303.365 4.955 50 10 DJCALO COc1ccc(Nc2c(-c3ccco3)[nH+]c3cccc(C)n32)cc1 ZINC000003909760 181057532 /nfs/dbraw/zinc/05/75/32/181057532.db2.gz SMUFVIMLCJWQML-UHFFFAOYSA-N 1 2 319.364 4.655 50 10 DJCALO Cc1ccn2c(c1)[nH+]c(-c1ccco1)c2Nc1ccc(F)cc1 ZINC000003909848 181057277 /nfs/dbraw/zinc/05/72/77/181057277.db2.gz KDJVNDHWGRBDNC-UHFFFAOYSA-N 1 2 307.328 4.785 50 10 DJCALO Cc1cccc2[nH+]c(-c3ccco3)c(Nc3ccc(F)cc3)n21 ZINC000003909767 181057592 /nfs/dbraw/zinc/05/75/92/181057592.db2.gz QTVWOJQNUYXJEP-UHFFFAOYSA-N 1 2 307.328 4.785 50 10 DJCALO Clc1cccc(Nc2c(-c3ccco3)[nH+]c3ccccn32)c1 ZINC000035616154 563453385 /nfs/dbraw/zinc/45/33/85/563453385.db2.gz RQENBVWUGVEQRQ-UHFFFAOYSA-N 1 2 309.756 4.991 50 10 DJCALO COc1ccc(Nc2c(-c3ccco3)[nH+]c3ccc(C)cn32)cc1 ZINC000003909795 181057610 /nfs/dbraw/zinc/05/76/10/181057610.db2.gz AGHXRWAULYXZHV-UHFFFAOYSA-N 1 2 319.364 4.655 50 10 DJCALO CCn1c2ccccc2[nH+]c1N[C@@H](C)c1cc(Cl)ccc1O ZINC000000111455 563218682 /nfs/dbraw/zinc/21/86/82/563218682.db2.gz VMYQUMRRLMDEMS-NSHDSACASA-N 1 2 315.804 4.588 50 10 DJCALO Cc1ccc(-c2[nH+]c3c(C)cccn3c2Nc2ccccc2)o1 ZINC000003906230 181055736 /nfs/dbraw/zinc/05/57/36/181055736.db2.gz OJOVOICNTCFEIR-UHFFFAOYSA-N 1 2 303.365 4.955 50 10 DJCALO Cc1ccc(-c2[nH+]c3ccccn3c2Nc2ccc(C)cc2)o1 ZINC000003906237 181055773 /nfs/dbraw/zinc/05/57/73/181055773.db2.gz LXWPARAKMJMTSK-UHFFFAOYSA-N 1 2 303.365 4.955 50 10 DJCALO CCCCCCn1c2ccccc2[nH+]c1NCc1ccccc1O ZINC000013552070 563383366 /nfs/dbraw/zinc/38/33/66/563383366.db2.gz HDVIDRBAWRNKMC-UHFFFAOYSA-N 1 2 323.440 4.934 50 10 DJCALO Oc1c(Cl)cc(Cl)cc1[C@H](c1ccccc1)[NH+]1CCCC1 ZINC000032801382 563396017 /nfs/dbraw/zinc/39/60/17/563396017.db2.gz FSVHXEZIOSQDFI-INIZCTEOSA-N 1 2 322.235 4.884 50 10 DJCALO Cc1ccc(Nc2c(-c3ccco3)[nH+]c3cc(C)ccn32)cc1 ZINC000003909832 181057352 /nfs/dbraw/zinc/05/73/52/181057352.db2.gz USULDTJNOPZXMK-UHFFFAOYSA-N 1 2 303.365 4.955 50 10 DJCALO Cc1ccc(-c2[nH+]c3ccc(C)cn3c2Nc2ccccc2)o1 ZINC000003909784 181057550 /nfs/dbraw/zinc/05/75/50/181057550.db2.gz DZBNWWYTLIQSQH-UHFFFAOYSA-N 1 2 303.365 4.955 50 10 DJCALO CCCCn1c2ccccc2[nH+]c1NCc1ccc(N(C)C)cc1 ZINC000006351856 181333809 /nfs/dbraw/zinc/33/38/09/181333809.db2.gz WMUHAWPSGIZNDB-UHFFFAOYSA-N 1 2 322.456 4.515 50 10 DJCALO CCn1c2ccccc2[nH+]c1NCc1c(O)ccc2ccccc21 ZINC000000111431 563218601 /nfs/dbraw/zinc/21/86/01/563218601.db2.gz AVJMVSMLWCCZGJ-UHFFFAOYSA-N 1 2 317.392 4.527 50 10 DJCALO Clc1ccc2[nH+]c(-c3ccco3)c(Nc3ccccc3)n2c1 ZINC000003906260 181055543 /nfs/dbraw/zinc/05/55/43/181055543.db2.gz KVBKUFIKYQIMTC-UHFFFAOYSA-N 1 2 309.756 4.991 50 10 DJCALO Cc1ccc(-c2[nH+]c3ccccn3c2Nc2ccc(F)cc2)o1 ZINC000003906241 181055810 /nfs/dbraw/zinc/05/58/10/181055810.db2.gz SFWWKKKBIQAMOT-UHFFFAOYSA-N 1 2 307.328 4.785 50 10 DJCALO