smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)O[C@H]2O[C@H]([C@H](COC(=O)CNC(=O)OCc3ccccc3)OC(=O)CNC(=O)OCc3ccccc3)[C@@H](OC(=O)CNC(=O)OCc3ccccc3)[C@H]2O1 ZINC000161291188 571530977 /nfs/dbraw/zinc/53/09/77/571530977.db2.gz UWNHGNFQFGCESF-RXFHZEGLSA-N 0 0 793.779 3.009 40 70 KGIBRN CC1(C)O[C@@H]2[C@H](OC(=O)CNC(=O)OCc3ccccc3)[C@@H]([C@@H](COC(=O)CNC(=O)OCc3ccccc3)OC(=O)CNC(=O)OCc3ccccc3)O[C@H]2O1 ZINC000161291303 571531020 /nfs/dbraw/zinc/53/10/20/571531020.db2.gz UWNHGNFQFGCESF-CUZOSSPYSA-N 0 0 793.779 3.009 40 70 KGIBRN CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(Br)cc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000161499914 571530895 /nfs/dbraw/zinc/53/08/95/571530895.db2.gz PHGHKHVDCGNPQE-MASCHLQQSA-N 0 0 637.432 3.042 40 70 KGIBRN CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(Br)cc3)c(O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000161500048 571530945 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/nfs/dbraw/zinc/59/82/48/571598248.db2.gz QUNPDSBRDBYZNL-UHFFFAOYSA-N 0 0 524.618 3.043 40 70 KGIBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)Cc2ccc(F)cc2)cc1 ZINC000216804689 571598258 /nfs/dbraw/zinc/59/82/58/571598258.db2.gz WOHPMTDSTSWRIV-UHFFFAOYSA-N 0 0 538.645 3.351 40 70 KGIBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)Cc2cccc(Cl)c2)cc1 ZINC000216805288 571598220 /nfs/dbraw/zinc/59/82/20/571598220.db2.gz QTHOJMMHBKVNAO-UHFFFAOYSA-N 0 0 591.155 3.414 40 70 KGIBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)Cc2ccccc2Cl)cc1 ZINC000216805649 571598224 /nfs/dbraw/zinc/59/82/24/571598224.db2.gz ZVVPCWHMEIZPTA-UHFFFAOYSA-N 0 0 591.155 3.414 40 70 KGIBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)Cc2cccc(C)c2)cc1 ZINC000216805833 571598244 /nfs/dbraw/zinc/59/82/44/571598244.db2.gz HNPOCDMUVQDBKJ-UHFFFAOYSA-N 0 0 570.737 3.069 40 70 KGIBRN Cc1ccccc1CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000216806002 571598236 /nfs/dbraw/zinc/59/82/36/571598236.db2.gz VHFWEFWTNWHVOH-UHFFFAOYSA-N 0 0 591.155 3.414 40 70 KGIBRN Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)Cc2ccccc2)c(C)c1 ZINC000216806347 571598210 /nfs/dbraw/zinc/59/82/10/571598210.db2.gz NWCYXHJFMVANQR-UHFFFAOYSA-N 0 0 584.764 3.378 40 70 KGIBRN Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c(C)c1 ZINC000216808660 571598386 /nfs/dbraw/zinc/59/83/86/571598386.db2.gz WKBYCVVGCUHHKW-UHFFFAOYSA-N 0 0 598.791 3.420 40 70 KGIBRN COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(=O)N2CCN(C)CC2)cc1)Cc1ccccc1 ZINC000216809868 571598567 /nfs/dbraw/zinc/59/85/67/571598567.db2.gz XXBMRCZHKDYRMD-UHFFFAOYSA-N 0 0 550.681 3.221 40 70 KGIBRN COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)Cc2ccccc2)cc1C ZINC000216810042 571598397 /nfs/dbraw/zinc/59/83/97/571598397.db2.gz WNDZGOIGUGIXEC-UHFFFAOYSA-N 0 0 550.681 3.221 40 70 KGIBRN COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccccc1 ZINC000216810930 571598553 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571598573 /nfs/dbraw/zinc/59/85/73/571598573.db2.gz QETSXVRQULIXMF-UHFFFAOYSA-N 0 0 564.708 3.263 40 70 KGIBRN CCN(CC(=O)Nc1ccc(C(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000216812481 571598406 /nfs/dbraw/zinc/59/84/06/571598406.db2.gz JQQBWTOZWJOMEH-UHFFFAOYSA-N 0 0 513.447 3.030 40 70 KGIBRN COc1ccc(N(CC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000216813006 571598527 /nfs/dbraw/zinc/59/85/27/571598527.db2.gz DJMTWVOSQNWZEJ-UHFFFAOYSA-N 0 0 566.680 3.234 40 70 KGIBRN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl ZINC000216813222 571598787 /nfs/dbraw/zinc/59/87/87/571598787.db2.gz ZTJKGADOUXVWDS-UHFFFAOYSA-N 0 0 637.180 3.436 40 70 KGIBRN COc1cccc(N(CC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1 ZINC000216813505 571598784 /nfs/dbraw/zinc/59/87/84/571598784.db2.gz QQXPSRGUURSZGI-UHFFFAOYSA-N 0 0 566.680 3.234 40 70 KGIBRN CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000216813743 571598727 /nfs/dbraw/zinc/59/87/27/571598727.db2.gz XIPMEDDHFDPVNZ-UHFFFAOYSA-N 0 0 616.762 3.172 40 70 KGIBRN CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)Cc2ccccc2)cc1C ZINC000216814096 571598834 /nfs/dbraw/zinc/59/88/34/571598834.db2.gz HKYSQARHCZYXKS-UHFFFAOYSA-N 0 0 600.763 3.159 40 70 KGIBRN CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)C2CCCCC2)cc1 ZINC000216814729 571598780 /nfs/dbraw/zinc/59/87/80/571598780.db2.gz JDHBRIHNVIWSIS-UHFFFAOYSA-N 0 0 542.702 3.435 40 70 KGIBRN CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)Cc2ccccc2)cc1 ZINC000216814907 571598719 /nfs/dbraw/zinc/59/87/19/571598719.db2.gz AXLZRYIIKXLWJC-UHFFFAOYSA-N 0 0 550.681 3.303 40 70 KGIBRN COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)Cc1ccccc1 ZINC000216815475 571598723 /nfs/dbraw/zinc/59/87/23/571598723.db2.gz ARRLHZBGHJEARC-UHFFFAOYSA-N 0 0 607.154 3.114 40 70 KGIBRN CN1CCN(C(=O)c2ccc(NC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000216818956 571598957 /nfs/dbraw/zinc/59/89/57/571598957.db2.gz ONPIMJAMAKTHDB-RUZDIDTESA-N 0 0 541.073 3.256 40 70 KGIBRN CN1CCN(C(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000216818992 571599109 /nfs/dbraw/zinc/59/91/09/571599109.db2.gz ONPIMJAMAKTHDB-VWLOTQADSA-N 0 0 541.073 3.256 40 70 KGIBRN CN1CCN(C(=O)c2ccc(NC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000216819216 571599103 /nfs/dbraw/zinc/59/91/03/571599103.db2.gz VPXHXVFJSGNNRY-RUZDIDTESA-N 0 0 585.524 3.365 40 70 KGIBRN CN1CCN(C(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000216819256 571599057 /nfs/dbraw/zinc/59/90/57/571599057.db2.gz VPXHXVFJSGNNRY-VWLOTQADSA-N 0 0 585.524 3.365 40 70 KGIBRN Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c(C)c1 ZINC000216819835 571599085 /nfs/dbraw/zinc/59/90/85/571599085.db2.gz IZKWJQKROCRTIS-MHZLTWQESA-N 0 0 584.764 3.076 40 70 KGIBRN Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c(C)c1 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