smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc2c(c(=O)[n-]1)CCN(C(=O)C[C@H](c1ccco1)c1ccccc1)CC2 ZINC000217118670 570312817 /nfs/dbraw/zinc/31/28/17/570312817.db2.gz XYLNGEMVTPYYLM-SFHVURJKSA-N -1 3 377.444 2.821 50 70 GFIAHM CCOC(=O)Cc1csc(NC(=O)c2c[n-]c3c(OC)cccc3c2=O)n1 ZINC000218282818 570329753 /nfs/dbraw/zinc/32/97/53/570329753.db2.gz ILHPOQYVDQDPLB-UHFFFAOYSA-N -1 3 387.417 2.763 50 70 GFIAHM O=C(c1c[n-]c2c(Cl)cccc2c1=O)N1CCN(CCc2ccncc2)CC1 ZINC000218388758 570333289 /nfs/dbraw/zinc/33/32/89/570333289.db2.gz DERBIGUGHRXYTK-UHFFFAOYSA-N -1 3 396.878 2.989 50 70 GFIAHM COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4ccc(C(C)=O)c([O-])c43)cc2c1 ZINC000217864217 208831677 /nfs/dbraw/zinc/83/16/77/208831677.db2.gz WBNBTYODZUIJAO-AWEZNQCLSA-N -1 3 379.368 2.886 50 70 GFIAHM O=C(Nc1cnn(C[C@@H]2COc3ccccc3O2)c1)c1cc(-c2ccco2)[n-]n1 ZINC000218250273 570818208 /nfs/dbraw/zinc/81/82/08/570818208.db2.gz SVPVLSYIVWAJQK-CQSZACIVSA-N -1 3 391.387 2.959 50 70 GFIAHM O=C(Nc1cnn(C[C@@H]2COc3ccccc3O2)c1)c1cc(-c2ccco2)n[n-]1 ZINC000218250273 570818211 /nfs/dbraw/zinc/81/82/11/570818211.db2.gz SVPVLSYIVWAJQK-CQSZACIVSA-N -1 3 391.387 2.959 50 70 GFIAHM COc1ccc2[n-]cc(C(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)c2c1 ZINC000218417740 570333679 /nfs/dbraw/zinc/33/36/79/570333679.db2.gz HWQMKQOYYDLJSH-UHFFFAOYSA-N -1 3 375.388 2.841 50 70 GFIAHM Cc1nc2c(c(=O)[n-]1)CCN(C(=O)C[C@@H](c1ccco1)c1ccccc1)CC2 ZINC000217118655 570312969 /nfs/dbraw/zinc/31/29/69/570312969.db2.gz XYLNGEMVTPYYLM-GOSISDBHSA-N -1 3 377.444 2.821 50 70 GFIAHM O=C(c1c[n-]c2ccc(Cl)cc2c1=O)N1CCN(CCc2ccccn2)CC1 ZINC000218188589 570327516 /nfs/dbraw/zinc/32/75/16/570327516.db2.gz NWURKJFOABRZJL-UHFFFAOYSA-N -1 3 396.878 2.989 50 70 GFIAHM O=C(c1cnc2ccc(Cl)cc2c1[O-])N1CCN(CCc2ccccn2)CC1 ZINC000218188589 570327519 /nfs/dbraw/zinc/32/75/19/570327519.db2.gz NWURKJFOABRZJL-UHFFFAOYSA-N -1 3 396.878 2.989 50 70 GFIAHM Cc1cc(S(=O)(=O)[N-]CC[C@@H](O)C2CCOCC2)c(Cl)cc1Cl ZINC000217926110 553053371 /nfs/dbraw/zinc/05/33/71/553053371.db2.gz WVHQNJXUFJMTQS-CQSZACIVSA-N -1 3 382.309 2.758 50 70 GFIAHM O=C(c1c[n-]c2ccc(Cl)cc2c1=O)N1CCN(CCc2ccncc2)CC1 ZINC000218121075 570325731 /nfs/dbraw/zinc/32/57/31/570325731.db2.gz MILXUFCPECUODX-UHFFFAOYSA-N -1 3 396.878 2.989 50 70 GFIAHM O=C(c1cnc2ccc(Cl)cc2c1[O-])N1CCN(CCc2ccncc2)CC1 ZINC000218121075 570325734 /nfs/dbraw/zinc/32/57/34/570325734.db2.gz MILXUFCPECUODX-UHFFFAOYSA-N -1 3 396.878 2.989 50 70 GFIAHM O=C(Nc1cnn(C[C@H]2COc3ccccc3O2)c1)c1cc(-c2ccco2)[n-]n1 ZINC000218250199 570818305 /nfs/dbraw/zinc/81/83/05/570818305.db2.gz SVPVLSYIVWAJQK-AWEZNQCLSA-N -1 3 391.387 2.959 50 70 GFIAHM O=C(Nc1cnn(C[C@H]2COc3ccccc3O2)c1)c1cc(-c2ccco2)n[n-]1 ZINC000218250199 570818310 /nfs/dbraw/zinc/81/83/10/570818310.db2.gz SVPVLSYIVWAJQK-AWEZNQCLSA-N -1 3 391.387 2.959 50 70 GFIAHM O=C(c1c[n-]c2cc(Cl)ccc2c1=O)N1CCN(CCc2ccccn2)CC1 ZINC000218406346 570333723 /nfs/dbraw/zinc/33/37/23/570333723.db2.gz FNFNDVUXRTYAKX-UHFFFAOYSA-N -1 3 396.878 2.989 50 70 GFIAHM COC(=O)C[C@H](c1cccc2ccccc21)c1c([O-])c(C(=O)OC)c[nH]c1=O ZINC000218573663 570337124 /nfs/dbraw/zinc/33/71/24/570337124.db2.gz MVGHCFVTCFRBCJ-OAHLLOKOSA-N -1 3 381.384 2.715 50 70 GFIAHM Cc1cc(=O)[n-]c(CCNC(=O)c2ccc(CSc3ccccn3)cc2)n1 ZINC000218048963 570324730 /nfs/dbraw/zinc/32/47/30/570324730.db2.gz JMZBRVXFSNHMFS-UHFFFAOYSA-N -1 3 380.473 2.738 50 70 GFIAHM COc1ccc2c(c1)[n-]cc(C(=O)Nc1ccc(Cn3cncn3)cc1)c2=O ZINC000218421405 570334162 /nfs/dbraw/zinc/33/41/62/570334162.db2.gz OQKJMWJPHPTGHO-UHFFFAOYSA-N -1 3 375.388 2.841 50 70 GFIAHM COc1ccc2c([O-])c(C(=O)Nc3ccc(Cn4cncn4)cc3)cnc2c1 ZINC000218421405 570334165 /nfs/dbraw/zinc/33/41/65/570334165.db2.gz OQKJMWJPHPTGHO-UHFFFAOYSA-N -1 3 375.388 2.841 50 70 GFIAHM COC(=O)C[C@@H](c1cccc2ccccc21)c1c([O-])c(C(=O)OC)c[nH]c1=O ZINC000218573572 570337091 /nfs/dbraw/zinc/33/70/91/570337091.db2.gz MVGHCFVTCFRBCJ-HNNXBMFYSA-N -1 3 381.384 2.715 50 70 GFIAHM O=C(c1c[n-]c2c(Cl)cccc2c1=O)N1CCn2c(nnc2C(F)(F)F)C1 ZINC000218138691 570326021 /nfs/dbraw/zinc/32/60/21/570326021.db2.gz OEMFZCNZOFROSQ-UHFFFAOYSA-N -1 3 397.744 2.860 50 70 GFIAHM O=C(c1cnc2c(Cl)cccc2c1[O-])N1CCn2c(nnc2C(F)(F)F)C1 ZINC000218138691 570326024 /nfs/dbraw/zinc/32/60/24/570326024.db2.gz OEMFZCNZOFROSQ-UHFFFAOYSA-N -1 3 397.744 2.860 50 70 GFIAHM Cc1cc(S(=O)(=O)[N-]CC[C@H](O)C2CCOCC2)c(Cl)cc1Cl ZINC000217926029 553053229 /nfs/dbraw/zinc/05/32/29/553053229.db2.gz WVHQNJXUFJMTQS-AWEZNQCLSA-N -1 3 382.309 2.758 50 70 GFIAHM O=S(=O)([N-][C@@H](Cc1ccncc1)C1CC(O)C1)c1ccc(F)cc1Cl ZINC000218358008 553053545 /nfs/dbraw/zinc/05/35/45/553053545.db2.gz TVGMWASYTRAFHH-PXCJXSSVSA-N -1 3 384.860 2.535 50 70 GFIAHM CCOC(=O)Cc1csc(NC(=O)c2c[n-]c3ccc(F)cc3c2=O)n1 ZINC000218148842 570326313 /nfs/dbraw/zinc/32/63/13/570326313.db2.gz PCZTUEVFVSUHNE-UHFFFAOYSA-N -1 3 375.381 2.894 50 70 GFIAHM CCOC(=O)Cc1csc(NC(=O)c2cnc3ccc(F)cc3c2[O-])n1 ZINC000218148842 570326315 /nfs/dbraw/zinc/32/63/15/570326315.db2.gz PCZTUEVFVSUHNE-UHFFFAOYSA-N -1 3 375.381 2.894 50 70 GFIAHM CC(C)n1cnc(S(=O)(=O)[N-]C[C@](C)(O)c2cc3ccccc3s2)c1 ZINC000217514932 211749512 /nfs/dbraw/zinc/74/95/12/211749512.db2.gz QJOCHFXPMQYSKN-KRWDZBQOSA-N -1 3 379.507 2.865 50 70 GFIAHM O=C(c1c[n-]c2cc(Cl)ccc2c1=O)N1CCN(CCc2ccncc2)CC1 ZINC000218244186 570328586 /nfs/dbraw/zinc/32/85/86/570328586.db2.gz QMBMXLXOPRUBMQ-UHFFFAOYSA-N -1 3 396.878 2.989 50 70 GFIAHM O=S(=O)([N-]CC[C@H](O)c1ccsc1)c1ccc(Br)s1 ZINC000217539453 222579691 /nfs/dbraw/zinc/57/96/91/222579691.db2.gz BFGYVRJKVFVVNC-VIFPVBQESA-N -1 3 382.326 2.974 50 70 GFIAHM O=S(=O)([N-][C@H](Cc1ccncc1)C1CC(O)C1)c1ccc(F)cc1Cl ZINC000218358094 553053293 /nfs/dbraw/zinc/05/32/93/553053293.db2.gz TVGMWASYTRAFHH-LDZOIKDWSA-N -1 3 384.860 2.535 50 70 GFIAHM CCOC(=O)Cc1csc(NC(=O)c2c[n-]c3ccc(OC)cc3c2=O)n1 ZINC000218404700 570333883 /nfs/dbraw/zinc/33/38/83/570333883.db2.gz DLNWURXSBUJWQI-UHFFFAOYSA-N -1 3 387.417 2.763 50 70 GFIAHM CCOC(=O)Cc1csc(NC(=O)c2cnc3ccc(OC)cc3c2[O-])n1 ZINC000218404700 570333885 /nfs/dbraw/zinc/33/38/85/570333885.db2.gz DLNWURXSBUJWQI-UHFFFAOYSA-N -1 3 387.417 2.763 50 70 GFIAHM COc1cccc2c(=O)c(C(=O)Nc3ccc(Cn4cncn4)cc3)c[n-]c12 ZINC000218251770 570329228 /nfs/dbraw/zinc/32/92/28/570329228.db2.gz GBYKIJRZLIXYFS-UHFFFAOYSA-N -1 3 375.388 2.841 50 70 GFIAHM CC(C)c1nc(S(=O)(=O)[N-]C[C@@](C)(O)c2cc3ccccc3s2)cn1C ZINC000217515206 222579920 /nfs/dbraw/zinc/57/99/20/222579920.db2.gz ISGFHTCRYDFOHJ-GOSISDBHSA-N -1 3 393.534 2.944 50 70 GFIAHM Cc1cc(C)c2c(c1)[n-]cc(C(=O)N1CCN(CCc3ccncc3)CC1)c2=O ZINC000218249137 570328860 /nfs/dbraw/zinc/32/88/60/570328860.db2.gz GMGGCZOPVDVNMX-UHFFFAOYSA-N -1 3 390.487 2.953 50 70 GFIAHM