smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)cc2)nc(C)n1 ZINC000514292957 1066232261 /nfs/dbraw/zinc/23/22/61/1066232261.db2.gz OTIBBHYMLAEYNA-FATZIPQQSA-N 0 2 500.581 2.333 20 0 KEADLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)cc2)nc(C)n1 ZINC000514292964 1066231963 /nfs/dbraw/zinc/23/19/63/1066231963.db2.gz OTIBBHYMLAEYNA-LFVRLGFBSA-N 0 2 500.581 2.333 20 0 KEADLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)cc2)nc(C)n1 ZINC000514292967 1066232075 /nfs/dbraw/zinc/23/20/75/1066232075.db2.gz OTIBBHYMLAEYNA-PSLXWICFSA-N 0 2 500.581 2.333 20 0 KEADLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)cc2)nc(C)n1 ZINC000514292971 1066232194 /nfs/dbraw/zinc/23/21/94/1066232194.db2.gz OTIBBHYMLAEYNA-QKFKETGDSA-N 0 2 500.581 2.333 20 0 KEADLN COc1cc(NS(=O)(=O)c2cc(C(=O)N3CCC(C(=O)N(C)C)CC3)ccc2OC)cc(OC)c1 ZINC000514295255 1066239041 /nfs/dbraw/zinc/23/90/41/1066239041.db2.gz AZIXKVZJDJPPLP-UHFFFAOYSA-N 0 2 505.593 2.454 20 0 KEADLN COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)c1 ZINC000514295645 1066242359 /nfs/dbraw/zinc/24/23/59/1066242359.db2.gz CSUIENGVQPYXGW-UHFFFAOYSA-N 0 2 596.558 2.023 20 0 KEADLN CCOC(=O)C=c1sc(=Cc2cc(Br)c(O)c(Br)c2)c(=O)n1CC(=O)N(CC)CC ZINC000514296597 1066247341 /nfs/dbraw/zinc/24/73/41/1066247341.db2.gz JJLULPLONCCVFQ-UHFFFAOYSA-N 0 2 562.280 2.181 20 0 KEADLN CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000514296684 1066246597 /nfs/dbraw/zinc/24/65/97/1066246597.db2.gz KAYWEFGFARRPPL-UHFFFAOYSA-N 0 2 587.742 2.470 20 0 KEADLN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2OC)cc1Cl ZINC000514296887 1066245316 /nfs/dbraw/zinc/24/53/16/1066245316.db2.gz PJCUXVREPWEXCS-UHFFFAOYSA-N 0 2 511.984 2.471 20 0 KEADLN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000514298254 1066251015 /nfs/dbraw/zinc/25/10/15/1066251015.db2.gz YECPXWNMQRQTEG-UHFFFAOYSA-N 0 2 573.715 2.082 20 0 KEADLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)cc2)nc(C)n1 ZINC000514301006 1066262382 /nfs/dbraw/zinc/26/23/82/1066262382.db2.gz VHKSBWCMHJYJBF-UHFFFAOYSA-N 0 2 500.581 2.430 20 0 KEADLN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000514379605 1066293871 /nfs/dbraw/zinc/29/38/71/1066293871.db2.gz AQLHZCWOHJHNON-UHFFFAOYSA-N 0 2 531.678 2.311 20 0 KEADLN CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 ZINC000514380057 1066292139 /nfs/dbraw/zinc/29/21/39/1066292139.db2.gz DLPMNCJUEPNWEL-UHFFFAOYSA-N 0 2 531.678 2.311 20 0 KEADLN CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000514380124 1066291715 /nfs/dbraw/zinc/29/17/15/1066291715.db2.gz FXEUCJCMWYOSGQ-UHFFFAOYSA-N 0 2 519.667 2.167 20 0 KEADLN O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)c1ccc(F)cc1F ZINC000514380536 1066277159 /nfs/dbraw/zinc/27/71/59/1066277159.db2.gz MQZIGZFQUAKPHW-INIZCTEOSA-N 0 2 517.576 2.377 20 0 KEADLN O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)c1ccc(F)cc1F ZINC000514380538 1066277197 /nfs/dbraw/zinc/27/71/97/1066277197.db2.gz MQZIGZFQUAKPHW-MRXNPFEDSA-N 0 2 517.576 2.377 20 0 KEADLN CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)cc1 ZINC000514380926 1066274828 /nfs/dbraw/zinc/27/48/28/1066274828.db2.gz RTMOQVJKSYNZDE-UHFFFAOYSA-N 0 2 615.674 2.480 20 0 KEADLN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCN(CC(=O)NC(C)C)CC3)ccc2OC)cc1Cl ZINC000514384901 1066303042 /nfs/dbraw/zinc/30/30/42/1066303042.db2.gz WALOPSXOGFVPFU-UHFFFAOYSA-N 0 2 569.080 2.449 20 0 KEADLN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc1 ZINC000514387198 1066308359 /nfs/dbraw/zinc/30/83/59/1066308359.db2.gz CZCLVOJOKCNPBR-UHFFFAOYSA-N 0 2 546.465 2.366 20 0 KEADLN CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccsc2C(=O)OC)c1 ZINC000514391129 1066322665 /nfs/dbraw/zinc/32/26/65/1066322665.db2.gz GYOZCIHEVMVZPH-UHFFFAOYSA-N 0 2 517.651 2.203 20 0 KEADLN COc1ccc(S(=O)(=O)NC2CC2)cc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000514402613 1066333879 /nfs/dbraw/zinc/33/38/79/1066333879.db2.gz PQSZKEQJBDNFAJ-UHFFFAOYSA-N 0 2 529.662 2.111 20 0 KEADLN CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cccc(S(N)(=O)=O)c1 ZINC000514403151 1066332559 /nfs/dbraw/zinc/33/25/59/1066332559.db2.gz VZBARVXMJTXIDB-UHFFFAOYSA-N 0 2 517.651 2.097 20 0 KEADLN CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000514404017 1066335438 /nfs/dbraw/zinc/33/54/38/1066335438.db2.gz WBJGSQPDDOCKHJ-UHFFFAOYSA-N 0 2 573.715 2.080 20 0 KEADLN