smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@H]2c1cc2ccccc2n(C)c1=O ZINC000217951329 569455156 /nfs/dbraw/zinc/45/51/56/569455156.db2.gz VZIYVOHZLHJZRN-AWEZNQCLSA-N 0 1 445.427 3.303 50 70 IGIAMN Cc1ccc(S(=O)(=O)N2CCC(N3CCC(Oc4nccs4)CC3)CC2)cc1C ZINC000217593854 569449671 /nfs/dbraw/zinc/44/96/71/569449671.db2.gz LBRHMYMDTUJVKO-UHFFFAOYSA-N 0 1 435.615 3.456 50 70 IGIAMN COc1ccc(-c2cc(O)c3c(=O)cc4c(c-3o2)[C@H](c2cnn(C)c2)CC(=O)O4)cc1O ZINC000217700571 569451907 /nfs/dbraw/zinc/45/19/07/569451907.db2.gz ZLYFGFWTIYCNGN-ZDUSSCGKSA-N 0 1 434.404 3.054 50 70 IGIAMN CCc1ccc(S(=O)(=O)N2CCC(N3CCC(Oc4nccs4)CC3)CC2)s1 ZINC000217594036 569449680 /nfs/dbraw/zinc/44/96/80/569449680.db2.gz RLFZDXKSTIHVFM-UHFFFAOYSA-N 0 1 441.644 3.464 50 70 IGIAMN COc1cc([C@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc2c1OCO2 ZINC000218036925 569456043 /nfs/dbraw/zinc/45/60/43/569456043.db2.gz WPKMCCZBDLUNMH-GFCCVEGCSA-N 0 1 438.388 3.188 50 70 IGIAMN COc1ccc(CCc2nc(NC(=O)C3(c4ccccc4)CCOCC3)n[nH]2)cc1OC ZINC000218350330 557194118 /nfs/dbraw/zinc/19/41/18/557194118.db2.gz VGZRGCKFPPWXTJ-UHFFFAOYSA-N 0 1 436.512 3.294 50 70 IGIAMN COc1ccc(CCc2n[nH]c(NC(=O)C3(c4ccccc4)CCOCC3)n2)cc1OC ZINC000218350330 557194121 /nfs/dbraw/zinc/19/41/21/557194121.db2.gz VGZRGCKFPPWXTJ-UHFFFAOYSA-N 0 1 436.512 3.294 50 70 IGIAMN COc1ccc(-c2cc(O)c3c(=O)cc4c(c-3o2)[C@@H](c2ccnn2C)CC(=O)O4)cc1O ZINC000217670991 569451234 /nfs/dbraw/zinc/45/12/34/569451234.db2.gz TVMDIEJYMBRMKM-GFCCVEGCSA-N 0 1 434.404 3.054 50 70 IGIAMN COc1ccc(-c2cc(O)c3c(=O)cc4c(c-3o2)[C@H](c2cnn(C)c2C)CC(=O)O4)cc1O ZINC000217883598 569454561 /nfs/dbraw/zinc/45/45/61/569454561.db2.gz CSENZAGNRKWIAZ-ZDUSSCGKSA-N 0 1 448.431 3.363 50 70 IGIAMN O=C(NC1CCN(Cc2ccc(F)cc2)CC1)C1CCN(c2ccc(Cl)nn2)CC1 ZINC000218217441 557182731 /nfs/dbraw/zinc/18/27/31/557182731.db2.gz RAUNLTZSERTKOM-UHFFFAOYSA-N 0 1 431.943 3.266 50 70 IGIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@H]2c1cc2ccccc2[nH]c1=O ZINC000218102515 569456320 /nfs/dbraw/zinc/45/63/20/569456320.db2.gz KVDDQBBEFGJLIB-ZDUSSCGKSA-N 0 1 431.400 3.292 50 70 IGIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@@H]2c1cc2ccccc2n(C)c1=O ZINC000217951245 569455163 /nfs/dbraw/zinc/45/51/63/569455163.db2.gz VZIYVOHZLHJZRN-CQSZACIVSA-N 0 1 445.427 3.303 50 70 IGIAMN COc1ccc([C@@H]2[C@@H](C(=O)Nc3nc(C(C)C)n[nH]3)c3ccccc3C(=O)N2C)cc1OC ZINC000218366143 557195660 /nfs/dbraw/zinc/19/56/60/557195660.db2.gz CIYFOJJZGNHHSS-VQTJNVASSA-N 0 1 449.511 3.495 50 70 IGIAMN COc1ccc([C@@H]2[C@@H](C(=O)Nc3n[nH]c(C(C)C)n3)c3ccccc3C(=O)N2C)cc1OC ZINC000218366143 557195663 /nfs/dbraw/zinc/19/56/63/557195663.db2.gz CIYFOJJZGNHHSS-VQTJNVASSA-N 0 1 449.511 3.495 50 70 IGIAMN COc1ccc([C@H]2[C@H](C(=O)Nc3nc(C(C)C)n[nH]3)c3ccccc3C(=O)N2C)cc1OC ZINC000218366217 557195725 /nfs/dbraw/zinc/19/57/25/557195725.db2.gz CIYFOJJZGNHHSS-UXHICEINSA-N 0 1 449.511 3.495 50 70 IGIAMN COc1ccc([C@H]2[C@H](C(=O)Nc3n[nH]c(C(C)C)n3)c3ccccc3C(=O)N2C)cc1OC ZINC000218366217 557195726 /nfs/dbraw/zinc/19/57/26/557195726.db2.gz CIYFOJJZGNHHSS-UXHICEINSA-N 0 1 449.511 3.495 50 70 IGIAMN COc1ccc([C@@H]2[C@H](C(=O)Nc3nc(C(C)C)n[nH]3)c3ccccc3C(=O)N2C)cc1OC ZINC000218366272 557195645 /nfs/dbraw/zinc/19/56/45/557195645.db2.gz CIYFOJJZGNHHSS-WOJBJXKFSA-N 0 1 449.511 3.495 50 70 IGIAMN COc1ccc([C@@H]2[C@H](C(=O)Nc3n[nH]c(C(C)C)n3)c3ccccc3C(=O)N2C)cc1OC ZINC000218366272 557195647 /nfs/dbraw/zinc/19/56/47/557195647.db2.gz CIYFOJJZGNHHSS-WOJBJXKFSA-N 0 1 449.511 3.495 50 70 IGIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@@H]2c1cc2ccccc2[nH]c1=O ZINC000218102602 569456335 /nfs/dbraw/zinc/45/63/35/569456335.db2.gz KVDDQBBEFGJLIB-CYBMUJFWSA-N 0 1 431.400 3.292 50 70 IGIAMN COc1cc2c(cc1OC)CN(Cc1oc(CN3CCCCCC3)cc(=O)c1O)CC2 ZINC000217633437 569450644 /nfs/dbraw/zinc/45/06/44/569450644.db2.gz GLMMVASEOPLBIZ-UHFFFAOYSA-N 0 1 428.529 3.297 50 70 IGIAMN COc1ccc(-c2cc(O)c3c(=O)cc4c(c-3o2)[C@H](c2ccnn2C)CC(=O)O4)cc1O ZINC000217671082 569451199 /nfs/dbraw/zinc/45/11/99/569451199.db2.gz TVMDIEJYMBRMKM-LBPRGKRZSA-N 0 1 434.404 3.054 50 70 IGIAMN COc1ccc(-c2cc(O)c3c(=O)cc4c(c-3o2)[C@@H](c2cnn(C)c2C)CC(=O)O4)cc1O ZINC000217883519 569454555 /nfs/dbraw/zinc/45/45/55/569454555.db2.gz CSENZAGNRKWIAZ-CYBMUJFWSA-N 0 1 448.431 3.363 50 70 IGIAMN COc1cc([C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc2c1OCO2 ZINC000218036841 569456059 /nfs/dbraw/zinc/45/60/59/569456059.db2.gz WPKMCCZBDLUNMH-LBPRGKRZSA-N 0 1 438.388 3.188 50 70 IGIAMN O=C(c1cc(-c2ccccc2)[nH]n1)N1CCC[C@H](Cc2n[nH]c(=O)n2-c2ccccc2F)C1 ZINC000217856701 569454183 /nfs/dbraw/zinc/45/41/83/569454183.db2.gz LSUJMGCATMOWPG-MRXNPFEDSA-N 0 1 446.486 3.185 50 70 IGIAMN COc1ccc([C@H]2[C@@H](C(=O)Nc3nc(C(C)C)n[nH]3)c3ccccc3C(=O)N2C)cc1OC ZINC000218366077 557195670 /nfs/dbraw/zinc/19/56/70/557195670.db2.gz CIYFOJJZGNHHSS-PMACEKPBSA-N 0 1 449.511 3.495 50 70 IGIAMN COc1ccc([C@H]2[C@@H](C(=O)Nc3n[nH]c(C(C)C)n3)c3ccccc3C(=O)N2C)cc1OC ZINC000218366077 557195673 /nfs/dbraw/zinc/19/56/73/557195673.db2.gz CIYFOJJZGNHHSS-PMACEKPBSA-N 0 1 449.511 3.495 50 70 IGIAMN O=C(c1cc(-c2ccccc2)[nH]n1)N1CCC[C@@H](Cc2n[nH]c(=O)n2-c2ccccc2F)C1 ZINC000217856775 569454170 /nfs/dbraw/zinc/45/41/70/569454170.db2.gz LSUJMGCATMOWPG-INIZCTEOSA-N 0 1 446.486 3.185 50 70 IGIAMN COc1ccccc1N1CCN(Cc2oc(CN3CCCCCC3)cc(=O)c2O)CC1 ZINC000218271037 568741266 /nfs/dbraw/zinc/74/12/66/568741266.db2.gz NHKDSEBBPGKXKA-UHFFFAOYSA-N 0 1 427.545 3.052 50 70 IGIAMN COc1ccc(-c2cc(O)c3c(=O)cc4c(c-3o2)[C@@H](c2cnn(C)c2)CC(=O)O4)cc1O ZINC000217700470 569451877 /nfs/dbraw/zinc/45/18/77/569451877.db2.gz ZLYFGFWTIYCNGN-CYBMUJFWSA-N 0 1 434.404 3.054 50 70 IGIAMN Cn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCN(Cc2ccccc2Cl)CC1 ZINC000218504560 569458305 /nfs/dbraw/zinc/45/83/05/569458305.db2.gz UGYBFQKVKUQVDV-UHFFFAOYSA-N 0 1 445.007 3.048 50 70 IGIAMN