smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCn1c(CCNC(=O)c2[nH]nc3c2CCCCC3)nc2ccccc21 ZINC000218546861 570336679 /nfs/dbraw/zinc/33/66/79/570336679.db2.gz PYTZCPSSODRTHS-UHFFFAOYSA-N 0 1 381.480 2.647 50 70 GFIAMN Cc1nc2c([nH]1)CC[C@H](C(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2 ZINC000161215810 136196360 /nfs/dbraw/zinc/19/63/60/136196360.db2.gz GHZPUWHKLJVBSP-ZDUSSCGKSA-N 0 1 393.413 2.586 50 70 GFIAMN O=C(Nc1cnn(C[C@@H]2COc3ccccc3O2)c1)c1cc(-c2ccco2)n[nH]1 ZINC000218250273 570818204 /nfs/dbraw/zinc/81/82/04/570818204.db2.gz SVPVLSYIVWAJQK-CQSZACIVSA-N 0 1 391.387 2.959 50 70 GFIAMN COc1cccc(-c2cc(C(=O)Nc3cnn(CC4CCOCC4)c3)[nH]n2)c1 ZINC000218199265 570814455 /nfs/dbraw/zinc/81/44/55/570814455.db2.gz HXVBVTJGQDGEJY-UHFFFAOYSA-N 0 1 381.436 2.961 50 70 GFIAMN COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)cc(C)oc1=O ZINC000217998871 209184325 /nfs/dbraw/zinc/18/43/25/209184325.db2.gz CLQLJOHXQPMBEU-HNNXBMFYSA-N 0 1 395.411 2.610 50 70 GFIAMN O=C(CSc1ccccn1)N1CCc2nc(-c3cccc(CO)c3)[nH]c2C1 ZINC000218071391 570324743 /nfs/dbraw/zinc/32/47/43/570324743.db2.gz VLBIBQWBSZLUKH-UHFFFAOYSA-N 0 1 380.473 2.641 50 70 GFIAMN O=C(c1c[nH]c2ccc(Cl)cc2c1=O)N1CCN(CCc2ccccn2)CC1 ZINC000218188589 570327511 /nfs/dbraw/zinc/32/75/11/570327511.db2.gz NWURKJFOABRZJL-UHFFFAOYSA-N 0 1 396.878 2.989 50 70 GFIAMN O=C(c1c[nH]c2ccc(Cl)cc2c1=O)N1CCN(CCc2ccncc2)CC1 ZINC000218121075 570325727 /nfs/dbraw/zinc/32/57/27/570325727.db2.gz MILXUFCPECUODX-UHFFFAOYSA-N 0 1 396.878 2.989 50 70 GFIAMN O=C(Nc1cnn(C[C@H]2COc3ccccc3O2)c1)c1cc(-c2ccco2)n[nH]1 ZINC000218250199 570818298 /nfs/dbraw/zinc/81/82/98/570818298.db2.gz SVPVLSYIVWAJQK-AWEZNQCLSA-N 0 1 391.387 2.959 50 70 GFIAMN COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1cccc(-c2nnc[nH]2)c1 ZINC000218346243 570331958 /nfs/dbraw/zinc/33/19/58/570331958.db2.gz ZMGCIMFLYZTCHL-HNNXBMFYSA-N 0 1 394.387 2.729 50 70 GFIAMN O=C(CCCCCn1nnc2ccccc2c1=O)Nc1ccc2nc[nH]c2c1 ZINC000218288384 570330172 /nfs/dbraw/zinc/33/01/72/570330172.db2.gz UVKDSILQRMDCOH-UHFFFAOYSA-N 0 1 376.420 2.867 50 70 GFIAMN CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1C ZINC000218246152 570818357 /nfs/dbraw/zinc/81/83/57/570818357.db2.gz ANIIGMFQYSVQDJ-UHFFFAOYSA-N 0 1 379.482 2.818 50 70 GFIAMN C[C@H](O)c1cc2n(n1)CCCN(CCC(=O)NCc1cccc(Cl)c1)C2 ZINC000217428373 570315869 /nfs/dbraw/zinc/31/58/69/570315869.db2.gz WBQCBADOCBBSRN-AWEZNQCLSA-N 0 1 376.888 2.502 50 70 GFIAMN COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1cccc(-c2nnc[nH]2)c1 ZINC000218346163 570331841 /nfs/dbraw/zinc/33/18/41/570331841.db2.gz ZMGCIMFLYZTCHL-OAHLLOKOSA-N 0 1 394.387 2.729 50 70 GFIAMN Cc1nc2c([nH]1)CC[C@@H](C(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2 ZINC000161215714 136196460 /nfs/dbraw/zinc/19/64/60/136196460.db2.gz GHZPUWHKLJVBSP-CYBMUJFWSA-N 0 1 393.413 2.586 50 70 GFIAMN CC(C)(C)N1C[C@H](C(=O)Nc2nnc(CCc3c[nH]c4ccccc34)[nH]2)CC1=O ZINC000218477243 570335080 /nfs/dbraw/zinc/33/50/80/570335080.db2.gz BTYJKCDQBNDQKP-CQSZACIVSA-N 0 1 394.479 2.657 50 70 GFIAMN CC(C)(C)N1C[C@H](C(=O)Nc2nc(CCc3c[nH]c4ccccc34)n[nH]2)CC1=O ZINC000218477243 570335084 /nfs/dbraw/zinc/33/50/84/570335084.db2.gz BTYJKCDQBNDQKP-CQSZACIVSA-N 0 1 394.479 2.657 50 70 GFIAMN O=C(CN1CCC(c2ccccc2)CC1)N1CCn2nc([C@@H](O)C3CC3)cc2C1 ZINC000218634738 570338333 /nfs/dbraw/zinc/33/83/33/570338333.db2.gz DNBQKLWXDJFQRR-QHCPKHFHSA-N 0 1 394.519 2.548 50 70 GFIAMN C[C@@H](O)c1cc2n(n1)CCCN(CCC(=O)NCc1cccc(Cl)c1)C2 ZINC000217428288 533863768 /nfs/dbraw/zinc/86/37/68/533863768.db2.gz WBQCBADOCBBSRN-CQSZACIVSA-N 0 1 376.888 2.502 50 70 GFIAMN CC(C)(C)N1C[C@@H](C(=O)Nc2nnc(CCc3c[nH]c4ccccc34)[nH]2)CC1=O ZINC000218477328 570335313 /nfs/dbraw/zinc/33/53/13/570335313.db2.gz BTYJKCDQBNDQKP-AWEZNQCLSA-N 0 1 394.479 2.657 50 70 GFIAMN CC(C)(C)N1C[C@@H](C(=O)Nc2nc(CCc3c[nH]c4ccccc34)n[nH]2)CC1=O ZINC000218477328 570335317 /nfs/dbraw/zinc/33/53/17/570335317.db2.gz BTYJKCDQBNDQKP-AWEZNQCLSA-N 0 1 394.479 2.657 50 70 GFIAMN C[C@H](C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnc2ccccc2c1=O ZINC000218519768 570335949 /nfs/dbraw/zinc/33/59/49/570335949.db2.gz MEEDLRIVMRQAIR-CYBMUJFWSA-N 0 1 380.452 2.837 50 70 GFIAMN C[C@H](C(=O)Nc1nc(CCC2CCCC2)n[nH]1)n1cnc2ccccc2c1=O ZINC000218519768 570335951 /nfs/dbraw/zinc/33/59/51/570335951.db2.gz MEEDLRIVMRQAIR-CYBMUJFWSA-N 0 1 380.452 2.837 50 70 GFIAMN O=C(CN1CCC(c2ccccc2)CC1)N1CCn2nc([C@H](O)C3CC3)cc2C1 ZINC000218634811 570338101 /nfs/dbraw/zinc/33/81/01/570338101.db2.gz DNBQKLWXDJFQRR-HSZRJFAPSA-N 0 1 394.519 2.548 50 70 GFIAMN Cc1cc(C)c2c(O)c(C(=O)N3CCN(CCc4ccncc4)CC3)cnc2c1 ZINC000218249137 570328855 /nfs/dbraw/zinc/32/88/55/570328855.db2.gz GMGGCZOPVDVNMX-UHFFFAOYSA-N 0 1 390.487 2.953 50 70 GFIAMN O=C(COc1ccc2c(c1)NC(=O)CC2)Nc1n[nH]c(CCC2CCCC2)n1 ZINC000218460150 570334920 /nfs/dbraw/zinc/33/49/20/570334920.db2.gz GXOZHWHIFURSSJ-UHFFFAOYSA-N 0 1 383.452 2.830 50 70 GFIAMN O=C(COc1ccc2c(c1)NC(=O)CC2)Nc1nc(CCC2CCCC2)n[nH]1 ZINC000218460150 570334922 /nfs/dbraw/zinc/33/49/22/570334922.db2.gz GXOZHWHIFURSSJ-UHFFFAOYSA-N 0 1 383.452 2.830 50 70 GFIAMN