smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(I)cc2)ccc1N1CCN(C)CC1 ZINC000216793906 571597831 /nfs/dbraw/zinc/59/78/31/571597831.db2.gz ULJSVJIXUMVBRA-UHFFFAOYSA-N 0 0 528.416 2.594 40 70 KFIBRN CCCCOC(=O)c1ccc(NC(=O)c2ccc(N3CCN(C)CC3)c(S(=O)(=O)NCC)c2)cc1 ZINC000216795405 571597840 /nfs/dbraw/zinc/59/78/40/571597840.db2.gz NBVUADXLJVUAHF-UHFFFAOYSA-N 0 0 502.637 2.946 40 70 KFIBRN CN1CCN(C(=O)c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000216797038 571597780 /nfs/dbraw/zinc/59/77/80/571597780.db2.gz AGGFQVINXBCZOK-UHFFFAOYSA-N 0 0 506.628 2.904 40 70 KFIBRN CN1CCN(C(=O)c2ccc(NC(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000216797222 571597744 /nfs/dbraw/zinc/59/77/44/571597744.db2.gz RTEABXPRZYRJQF-UHFFFAOYSA-N 0 0 520.655 2.946 40 70 KFIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)CN(C3CCCCC3)S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000216797470 571597791 /nfs/dbraw/zinc/59/77/91/571597791.db2.gz UGMCBCNSRYWVTQ-UHFFFAOYSA-N 0 0 534.704 2.585 40 70 KFIBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)Cc2ccccc2)cc1 ZINC000216797659 571597770 /nfs/dbraw/zinc/59/77/70/571597770.db2.gz XMTAGVGHYBDKQW-UHFFFAOYSA-N 0 0 556.710 2.761 40 70 KFIBRN Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1 ZINC000216797847 571597818 /nfs/dbraw/zinc/59/78/18/571597818.db2.gz KMUQABIWTHYXGA-UHFFFAOYSA-N 0 0 570.737 2.803 40 70 KFIBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)C2CCCCC2)cc1 ZINC000216798039 571597932 /nfs/dbraw/zinc/59/79/32/571597932.db2.gz JVMMQPXZOQTCEP-UHFFFAOYSA-N 0 0 548.731 2.893 40 70 KFIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(F)cc3)cc2)CC1 ZINC000216799929 571598048 /nfs/dbraw/zinc/59/80/48/571598048.db2.gz VDKXWSFSWXNQIL-UHFFFAOYSA-N 0 0 560.673 2.591 40 70 KFIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)CN(C3CCCCC3)S(=O)(=O)c3ccc(F)cc3)cc2)CC1 ZINC000216800112 571598011 /nfs/dbraw/zinc/59/80/11/571598011.db2.gz RTADSBKBWZSOFU-UHFFFAOYSA-N 0 0 552.694 2.724 40 70 KFIBRN COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)Cc2ccccc2)cc1 ZINC000216800232 571598066 /nfs/dbraw/zinc/59/80/66/571598066.db2.gz CBTPYNZGMKPGOH-UHFFFAOYSA-N 0 0 536.654 2.912 40 70 KFIBRN COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1 ZINC000216800411 571598040 /nfs/dbraw/zinc/59/80/40/571598040.db2.gz HESFPTWVTPLEHJ-UHFFFAOYSA-N 0 0 550.681 2.955 40 70 KFIBRN COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1 ZINC000216800470 571598038 /nfs/dbraw/zinc/59/80/38/571598038.db2.gz DMBKRVPEOZDUEY-UHFFFAOYSA-N 0 0 586.736 2.503 40 70 KFIBRN COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)Cc2ccccc2)cc1OC ZINC000216800592 571598062 /nfs/dbraw/zinc/59/80/62/571598062.db2.gz BHICETKXUAZECX-UHFFFAOYSA-N 0 0 566.680 2.921 40 70 KFIBRN COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1OC ZINC000216800777 571598068 /nfs/dbraw/zinc/59/80/68/571598068.db2.gz BVLTUNQWWTWDQD-UHFFFAOYSA-N 0 0 580.707 2.964 40 70 KFIBRN COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1OC ZINC000216800834 571597944 /nfs/dbraw/zinc/59/79/44/571597944.db2.gz KGAXIPDDWQJBCT-UHFFFAOYSA-N 0 0 616.762 2.512 40 70 KFIBRN COc1ccc(N(CC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000216800957 571597925 /nfs/dbraw/zinc/59/79/25/571597925.db2.gz WHLKEEKXGMLEHA-UHFFFAOYSA-N 0 0 582.679 2.934 40 70 KFIBRN COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)C2CCCCC2)cc1OC ZINC000216801203 571597988 /nfs/dbraw/zinc/59/79/88/571597988.db2.gz OPJNIUQXDKIIQX-UHFFFAOYSA-N 0 0 594.756 2.602 40 70 KFIBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)Cc2ccccc2F)cc1 ZINC000216803456 571598282 /nfs/dbraw/zinc/59/82/82/571598282.db2.gz NGRIDNGIMUUWNI-UHFFFAOYSA-N 0 0 574.700 2.900 40 70 KFIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000216804542 571598195 /nfs/dbraw/zinc/59/81/95/571598195.db2.gz XGKNVYXMIBIKTJ-UHFFFAOYSA-N 0 0 560.673 2.591 40 70 KFIBRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)Cc2ccc(F)cc2)cc1 ZINC000216804745 571598232 /nfs/dbraw/zinc/59/82/32/571598232.db2.gz SDTGBDITHDRHLZ-UHFFFAOYSA-N 0 0 574.700 2.900 40 70 KFIBRN COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)Cc1ccccc1 ZINC000216809924 571598472 /nfs/dbraw/zinc/59/84/72/571598472.db2.gz JGLBETGGOBNPMU-UHFFFAOYSA-N 0 0 586.736 2.769 40 70 KFIBRN COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)Cc2ccccc2)cc1C ZINC000216810102 571598479 /nfs/dbraw/zinc/59/84/79/571598479.db2.gz RIOWYRKJXVYSAM-UHFFFAOYSA-N 0 0 586.736 2.769 40 70 KFIBRN COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)c1ccccc1 ZINC000216810986 571598595 /nfs/dbraw/zinc/59/85/95/571598595.db2.gz UMUMAWIFGHRIEX-UHFFFAOYSA-N 0 0 572.709 2.774 40 70 KFIBRN COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1C ZINC000216812032 571598544 /nfs/dbraw/zinc/59/85/44/571598544.db2.gz RSLRMLDBLDTCBD-UHFFFAOYSA-N 0 0 600.763 2.812 40 70 KFIBRN CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000216812538 571598436 /nfs/dbraw/zinc/59/84/36/571598436.db2.gz XWPQSXPPDXPNCS-UHFFFAOYSA-N 0 0 549.502 2.579 40 70 KFIBRN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000216813060 571598549 /nfs/dbraw/zinc/59/85/49/571598549.db2.gz XSNBJOZVARJNPC-UHFFFAOYSA-N 0 0 602.735 2.782 40 70 KFIBRN COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1 ZINC000216813568 571598678 /nfs/dbraw/zinc/59/86/78/571598678.db2.gz KGCKXXHMHDOSIC-UHFFFAOYSA-N 0 0 602.735 2.782 40 70 KFIBRN CN1CCN(C(=O)c2ccc(NC(=O)CN(Cc3ccc(Cl)c(Cl)c3)S(C)(=O)=O)cc2)CC1 ZINC000216814563 571598755 /nfs/dbraw/zinc/59/87/55/571598755.db2.gz LGLCLEZBNLAXCZ-UHFFFAOYSA-N 0 0 513.447 2.781 40 70 KFIBRN CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)C2CCCCC2)cc1 ZINC000216814787 571598761 /nfs/dbraw/zinc/59/87/61/571598761.db2.gz RRWXVIFLKHCWTD-UHFFFAOYSA-N 0 0 578.757 2.984 40 70 KFIBRN CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)Cc2ccccc2)cc1 ZINC000216814974 571598741 /nfs/dbraw/zinc/59/87/41/571598741.db2.gz QSQGDBDMDKBQEP-UHFFFAOYSA-N 0 0 586.736 2.851 40 70 KFIBRN CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1Cl ZINC000216815582 571598743 /nfs/dbraw/zinc/59/87/43/571598743.db2.gz VPYSAURSGABLJH-UHFFFAOYSA-N 0 0 523.055 2.776 40 70 KFIBRN Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1 ZINC000216818697 571598982 /nfs/dbraw/zinc/59/89/82/571598982.db2.gz ZCZZUANXWJBCAB-SANMLTNESA-N 0 0 520.655 2.911 40 70 KFIBRN Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1 ZINC000216818733 571598925 /nfs/dbraw/zinc/59/89/25/571598925.db2.gz ZCZZUANXWJBCAB-AREMUKBSSA-N 0 0 520.655 2.911 40 70 KFIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000216819044 571599044 /nfs/dbraw/zinc/59/90/44/571599044.db2.gz CXBKKCKJGRTGFL-RUZDIDTESA-N 0 0 577.128 2.804 40 70 KFIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000216819077 571598901 /nfs/dbraw/zinc/59/89/01/571598901.db2.gz CXBKKCKJGRTGFL-VWLOTQADSA-N 0 0 577.128 2.804 40 70 KFIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000216819307 571599105 /nfs/dbraw/zinc/59/91/05/571599105.db2.gz KYEYKTXILXSOFF-RUZDIDTESA-N 0 0 621.579 2.914 40 70 KFIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000216819347 571599079 /nfs/dbraw/zinc/59/90/79/571599079.db2.gz KYEYKTXILXSOFF-VWLOTQADSA-N 0 0 621.579 2.914 40 70 KFIBRN CN1CCN(C(=O)c2ccc(NC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccccc3)cc2)CC1 ZINC000216819483 571599003 /nfs/dbraw/zinc/59/90/03/571599003.db2.gz QFAKJRMHXNOJPO-RUZDIDTESA-N 0 0 506.628 2.603 40 70 KFIBRN CN1CCN(C(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccccc3)cc2)CC1 ZINC000216819518 571599099 /nfs/dbraw/zinc/59/90/99/571599099.db2.gz QFAKJRMHXNOJPO-VWLOTQADSA-N 0 0 506.628 2.603 40 70 KFIBRN COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1OC ZINC000216820010 571598912 /nfs/dbraw/zinc/59/89/12/571598912.db2.gz VBNOPCVHQQSSOG-VWLOTQADSA-N 0 0 566.680 2.620 40 70 KFIBRN COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1OC ZINC000216820044 571598931 /nfs/dbraw/zinc/59/89/31/571598931.db2.gz VBNOPCVHQQSSOG-RUZDIDTESA-N 0 0 566.680 2.620 40 70 KFIBRN COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1Cl ZINC000216820348 571599013 /nfs/dbraw/zinc/59/90/13/571599013.db2.gz ZZWSOHJASUJCNG-VWLOTQADSA-N 0 0 607.154 2.813 40 70 KFIBRN COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1Cl ZINC000216820383 571599032 /nfs/dbraw/zinc/59/90/32/571599032.db2.gz ZZWSOHJASUJCNG-RUZDIDTESA-N 0 0 607.154 2.813 40 70 KFIBRN COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)N2CCN(C)CC2)cc1 ZINC000216820524 571598951 /nfs/dbraw/zinc/59/89/51/571598951.db2.gz CSLQNWZZVTVSRF-VWLOTQADSA-N 0 0 550.681 2.920 40 70 KFIBRN COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)N2CCN(C)CC2)cc1 ZINC000216820559 571598969 /nfs/dbraw/zinc/59/89/69/571598969.db2.gz CSLQNWZZVTVSRF-RUZDIDTESA-N 0 0 550.681 2.920 40 70 KFIBRN CN1CCN(C(=O)c2ccc(NC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccc(F)cc3)cc2)CC1 ZINC000216820782 571599038 /nfs/dbraw/zinc/59/90/38/571599038.db2.gz LTCLAWIRWAZZPW-RUZDIDTESA-N 0 0 524.618 2.742 40 70 KFIBRN CN1CCN(C(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(F)cc3)cc2)CC1 ZINC000216820814 571599091 /nfs/dbraw/zinc/59/90/91/571599091.db2.gz LTCLAWIRWAZZPW-VWLOTQADSA-N 0 0 524.618 2.742 40 70 KFIBRN COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1C ZINC000216821037 571598976 /nfs/dbraw/zinc/59/89/76/571598976.db2.gz FEEXHLPLYUIPBR-SANMLTNESA-N 0 0 550.681 2.920 40 70 KFIBRN COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1C ZINC000216821074 571599073 /nfs/dbraw/zinc/59/90/73/571599073.db2.gz FEEXHLPLYUIPBR-AREMUKBSSA-N 0 0 550.681 2.920 40 70 KFIBRN COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 ZINC000216821391 571598988 /nfs/dbraw/zinc/59/89/88/571598988.db2.gz UVFPNCBDGZFWLY-DEOSSOPVSA-N 0 0 607.154 2.813 40 70 KFIBRN COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 ZINC000216821432 571599070 /nfs/dbraw/zinc/59/90/70/571599070.db2.gz UVFPNCBDGZFWLY-XMMPIXPASA-N 0 0 607.154 2.813 40 70 KFIBRN CN1CCN(C(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2)CC1 ZINC000216821675 571599107 /nfs/dbraw/zinc/59/91/07/571599107.db2.gz IWVSEMWEIXZZIV-UHFFFAOYSA-N 0 0 505.040 2.767 40 70 KFIBRN CN1CCN(C(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc2)CC1 ZINC000216821821 571599064 /nfs/dbraw/zinc/59/90/64/571599064.db2.gz WVCZFJDJOJRWGP-UHFFFAOYSA-N 0 0 549.491 2.876 40 70 KFIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)cc2)CC1 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