smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000002668024 552151976 /nfs/dbraw/zinc/15/19/76/552151976.db2.gz JIUQQLFQWGFIKL-AIGLXMAKSA-N 0 1 576.628 1.722 40 0 KDABMN CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)OCc1ccccc1 ZINC000004577549 552468747 /nfs/dbraw/zinc/46/87/47/552468747.db2.gz AMVPQXWWHXMIJM-FFYRRMKRSA-N 0 1 659.784 1.885 40 0 KDABMN CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)OCc1ccccc1 ZINC000004577550 552468701 /nfs/dbraw/zinc/46/87/01/552468701.db2.gz AMVPQXWWHXMIJM-QWZKXEKUSA-N 0 1 659.784 1.885 40 0 KDABMN CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)OCc1ccccc1 ZINC000004577552 552468742 /nfs/dbraw/zinc/46/87/42/552468742.db2.gz AMVPQXWWHXMIJM-UHJWFULKSA-N 0 1 659.784 1.885 40 0 KDABMN CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](Nc2ncnc3[nH]cnc32)O[C@@H]1[C@H](O)CO ZINC000004758202 552476188 /nfs/dbraw/zinc/47/61/88/552476188.db2.gz YBZRLMLGUBIIDN-NCVJBWQASA-N 0 1 621.780 1.503 40 0 in-vitro KDABMN CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](Nc2ncnc3[nH]cnc32)O[C@@H]1[C@H](O)CO ZINC000004758203 552476160 /nfs/dbraw/zinc/47/61/60/552476160.db2.gz YBZRLMLGUBIIDN-WCGVXQKYSA-N 0 1 621.780 1.503 40 0 in-vitro KDABMN CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](Nc2ncnc3[nH]cnc32)O[C@@H]1[C@H](O)CO ZINC000004758204 552476252 /nfs/dbraw/zinc/47/62/52/552476252.db2.gz YBZRLMLGUBIIDN-YCDHLVPYSA-N 0 1 621.780 1.503 40 0 in-vitro KDABMN CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](Nc2ncnc3[nH]cnc32)O[C@@H]1[C@H](O)CO ZINC000004758205 552476221 /nfs/dbraw/zinc/47/62/21/552476221.db2.gz YBZRLMLGUBIIDN-KWNBBLLWSA-N 0 1 621.780 1.503 40 0 in-vitro KDABMN COC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1cnc[nH]1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000005460397 552502578 /nfs/dbraw/zinc/50/25/78/552502578.db2.gz LUFBUJPRIKZREA-FGZHOGPDSA-N 0 1 524.530 1.947 40 0 KDABMN COC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cnc[nH]1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000005460403 552502608 /nfs/dbraw/zinc/50/26/08/552502608.db2.gz LUFBUJPRIKZREA-FCHUYYIVSA-N 0 1 524.530 1.947 40 0 KDABMN COC(=O)[C@@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000005460412 552502651 /nfs/dbraw/zinc/50/26/51/552502651.db2.gz LUFBUJPRIKZREA-YADHBBJMSA-N 0 1 524.530 1.947 40 0 KDABMN COC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000005460419 552502585 /nfs/dbraw/zinc/50/25/85/552502585.db2.gz LUFBUJPRIKZREA-VXKWHMMOSA-N 0 1 524.530 1.947 40 0 KDABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)c(OC)c1 ZINC000010315267 553333292 /nfs/dbraw/zinc/33/32/92/553333292.db2.gz DZJGUSIVNBTKPO-UHFFFAOYSA-N 0 1 526.637 1.962 40 0 KDABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1 ZINC000010357845 553335194 /nfs/dbraw/zinc/33/51/94/553335194.db2.gz ZYWMIDKYEBZYDB-UHFFFAOYSA-N 0 1 526.637 1.962 40 0 KDABMN O=C(CN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@@H]1CCCCN12)N1CCOCC1 ZINC000014944818 553521949 /nfs/dbraw/zinc/52/19/49/553521949.db2.gz FNNKSNDAVJMNBK-DBBYKEMSSA-N 0 1 514.582 1.761 40 0 KDABMN CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Br)cc1 ZINC000015224798 553529093 /nfs/dbraw/zinc/52/90/93/553529093.db2.gz KVAQVVPDVJAKQW-UHFFFAOYSA-N 0 1 508.306 1.925 40 0 KDABMN COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O ZINC000015721523 553534661 /nfs/dbraw/zinc/53/46/61/553534661.db2.gz ZHAGGRWTJXROKV-HJOGWXRNSA-N 0 1 505.575 1.085 40 0 KDABMN CC(=O)OC[C@@H]1O[C@@H](NC(=S)Oc2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000016321724 553560029 /nfs/dbraw/zinc/56/00/29/553560029.db2.gz BJNLCTXPPRPFFK-LJDSDSDDSA-N 0 1 517.940 1.676 40 0 KDABMN CC(=O)OC[C@H]1O[C@@H](NC(=S)Oc2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000016321726 553560116 /nfs/dbraw/zinc/56/01/16/553560116.db2.gz BJNLCTXPPRPFFK-SWBPCFCJSA-N 0 1 517.940 1.676 40 0 KDABMN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(C)(=O)=O)cc1 ZINC000019933610 553635768 /nfs/dbraw/zinc/63/57/68/553635768.db2.gz BBJVPCCFWURDIF-UHFFFAOYSA-N 0 1 505.578 1.999 40 0 KDABMN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)c(OC)c1 ZINC000020104633 553688771 /nfs/dbraw/zinc/68/87/71/553688771.db2.gz UXLONDKWZYGYAC-UHFFFAOYSA-N 0 1 521.577 1.699 40 0 KDABMN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)cc1OC ZINC000020456254 553653228 /nfs/dbraw/zinc/65/32/28/553653228.db2.gz OVHOTXSTTPEOGJ-UHFFFAOYSA-N 0 1 521.577 1.699 40 0 KDABMN CN(Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1)S(C)(=O)=O ZINC000020456556 553653559 /nfs/dbraw/zinc/65/35/59/553653559.db2.gz IIHUABAKBLQERA-UHFFFAOYSA-N 0 1 505.578 1.686 40 0 KDABMN COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 ZINC000020458126 553654025 /nfs/dbraw/zinc/65/40/25/553654025.db2.gz BBTVWKYMGVGTPR-UHFFFAOYSA-N 0 1 527.621 1.664 40 0 KDABMN COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)c1 ZINC000020460327 553655077 /nfs/dbraw/zinc/65/50/77/553655077.db2.gz VDSFOAGXTAWMNC-UHFFFAOYSA-N 0 1 521.577 1.699 40 0 KDABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)n1 ZINC000020462741 553656440 /nfs/dbraw/zinc/65/64/40/553656440.db2.gz CJBSGEPBGBOVLG-UHFFFAOYSA-N 0 1 522.584 1.976 40 0 KDABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)c1 ZINC000020485787 553658851 /nfs/dbraw/zinc/65/88/51/553658851.db2.gz LASYZJHRMZAJCR-MRXNPFEDSA-N 0 1 526.637 1.962 40 0 KDABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)c1 ZINC000020485790 553658887 /nfs/dbraw/zinc/65/88/87/553658887.db2.gz LASYZJHRMZAJCR-INIZCTEOSA-N 0 1 526.637 1.962 40 0 KDABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)n1 ZINC000020488862 553659734 /nfs/dbraw/zinc/65/97/34/553659734.db2.gz WHBFSHJOGKGYIC-UHFFFAOYSA-N 0 1 519.561 1.719 40 0 KDABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)c(OC)c1 ZINC000020490353 553660378 /nfs/dbraw/zinc/66/03/78/553660378.db2.gz BJHCYCDVXFQFCF-MRXNPFEDSA-N 0 1 526.637 1.962 40 0 KDABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)c(OC)c1 ZINC000020490355 553660257 /nfs/dbraw/zinc/66/02/57/553660257.db2.gz BJHCYCDVXFQFCF-INIZCTEOSA-N 0 1 526.637 1.962 40 0 KDABMN COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(C)(=O)=O ZINC000020491036 553664055 /nfs/dbraw/zinc/66/40/55/553664055.db2.gz STESEOQEXIXZJY-UHFFFAOYSA-N 0 1 505.578 1.999 40 0 KDABMN CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1F ZINC000020492874 553666047 /nfs/dbraw/zinc/66/60/47/553666047.db2.gz FGSZOYOGCXKSLY-UHFFFAOYSA-N 0 1 508.557 1.668 40 0 KDABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(CN(C)S(C)(=O)=O)cc3)cc2)n1 ZINC000020494808 553667280 /nfs/dbraw/zinc/66/72/80/553667280.db2.gz YHTOUZXUMPRZNS-UHFFFAOYSA-N 0 1 519.605 1.995 40 0 KDABMN CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(F)cc1 ZINC000022535233 553745861 /nfs/dbraw/zinc/74/58/61/553745861.db2.gz ISKWYKUKYHPJJI-UHFFFAOYSA-N 0 1 508.557 1.668 40 0 KDABMN Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1 ZINC000028882432 553844037 /nfs/dbraw/zinc/84/40/37/553844037.db2.gz OUBDJJFZUQGQLU-ZHFYLPRNSA-N 0 1 520.531 1.034 40 0 biogenic,in-vitro KDABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)n1 ZINC000030752629 553856295 /nfs/dbraw/zinc/85/62/95/553856295.db2.gz JIMJFMNZTBZLQQ-IBGZPJMESA-N 0 1 503.562 1.752 40 0 KDABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)n1 ZINC000030752633 553856256 /nfs/dbraw/zinc/85/62/56/553856256.db2.gz JIMJFMNZTBZLQQ-LJQANCHMSA-N 0 1 503.562 1.752 40 0 KDABMN CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)c1 ZINC000030756273 553856891 /nfs/dbraw/zinc/85/68/91/553856891.db2.gz AWMIRYODRYNOLK-UHFFFAOYSA-N 0 1 503.562 1.885 40 0 KDABMN CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc2c(c1)OCCO2 ZINC000030756585 553856904 /nfs/dbraw/zinc/85/69/04/553856904.db2.gz JXEMIERTQJHZDD-UHFFFAOYSA-N 0 1 519.561 1.453 40 0 KDABMN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1ccc(N2CCCC2=O)c(C)c1 ZINC000030848296 553857532 /nfs/dbraw/zinc/85/75/32/553857532.db2.gz UFWYVMWCVZYCMS-UHFFFAOYSA-N 0 1 509.606 1.952 40 0 KDABMN O=C(CN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]1[C@H]1CCCCN12)N1CCOCC1 ZINC000033821718 553974399 /nfs/dbraw/zinc/97/43/99/553974399.db2.gz FNNKSNDAVJMNBK-KIZPDCLMSA-N 0 1 514.582 1.761 40 0 KDABMN CC(=O)OC[C@H]1O[C@@H](NC(=S)Oc2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000034876639 554022871 /nfs/dbraw/zinc/02/28/71/554022871.db2.gz BJNLCTXPPRPFFK-JAZQRGJZSA-N 0 1 517.940 1.676 40 0 KDABMN CC(=O)OC[C@@H]1O[C@@H](NC(=S)Oc2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000034876641 554022788 /nfs/dbraw/zinc/02/27/88/554022788.db2.gz BJNLCTXPPRPFFK-VYJAJWGXSA-N 0 1 517.940 1.676 40 0 KDABMN COc1ccc(OC(=S)N[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000035183250 554041068 /nfs/dbraw/zinc/04/10/68/554041068.db2.gz ZLUXQKPMUHNNTK-NXNFSMPISA-N 0 1 513.521 1.032 40 0 KDABMN COc1ccc(OC(=S)N[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000035183251 554041008 /nfs/dbraw/zinc/04/10/08/554041008.db2.gz ZLUXQKPMUHNNTK-UQVNRYHBSA-N 0 1 513.521 1.032 40 0 KDABMN COc1ccc(OC(=S)N[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000035183252 554041083 /nfs/dbraw/zinc/04/10/83/554041083.db2.gz ZLUXQKPMUHNNTK-CRSSMBPESA-N 0 1 513.521 1.032 40 0 KDABMN COc1ccc(OC(=S)N[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000035183253 554040964 /nfs/dbraw/zinc/04/09/64/554040964.db2.gz ZLUXQKPMUHNNTK-HGJUEJDCSA-N 0 1 513.521 1.032 40 0 KDABMN COc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCN(c4ccccn4)CC2)N3C)cc1 ZINC000035442490 554054871 /nfs/dbraw/zinc/05/48/71/554054871.db2.gz VLARLUFCBZMUML-LLGBQNBKSA-N 0 1 506.651 1.592 40 0 biogenic,in-vitro KDABMN Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000038756519 554276964 /nfs/dbraw/zinc/27/69/64/554276964.db2.gz BLJKUDLSFCUOKF-UHFFFAOYSA-N 0 1 517.589 1.859 40 0 KDABMN CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc2c(c1)OCO2 ZINC000038772542 554277285 /nfs/dbraw/zinc/27/72/85/554277285.db2.gz MOOPVGHZWXLSOY-UHFFFAOYSA-N 0 1 505.534 1.411 40 0 KDABMN COc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)S(C)(=O)=O ZINC000038772754 554277586 /nfs/dbraw/zinc/27/75/86/554277586.db2.gz CJMFZWZGZLKKKW-UHFFFAOYSA-N 0 1 505.578 1.999 40 0 KDABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)N(C)C)cc2)n1 ZINC000038772799 554277657 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KDABMN COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(O[C@@H](C)C(=O)N2CCOCC2)cc1 ZINC000408601037 572272702 /nfs/dbraw/zinc/27/27/02/572272702.db2.gz DTYMADHCEWAFIV-HNNXBMFYSA-N 0 1 508.549 1.917 40 0 KDABMN COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(O[C@H](C)C(=O)N2CCOCC2)cc1 ZINC000408601038 572272720 /nfs/dbraw/zinc/27/27/20/572272720.db2.gz DTYMADHCEWAFIV-OAHLLOKOSA-N 0 1 508.549 1.917 40 0 KDABMN CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[nH]c(=S)n(-c5ccccc5)c4O)c(=O)n32)cc1OCC ZINC000408939833 1066398831 /nfs/dbraw/zinc/39/88/31/1066398831.db2.gz UMICQVMORUMNQN-BNAVABCISA-N 0 1 606.682 1.831 40 0 KDABMN CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[nH]c(=S)n(-c5ccccc5)c4O)c(=O)n32)cc1OCC ZINC000408939836 1066209446 /nfs/dbraw/zinc/20/94/46/1066209446.db2.gz UMICQVMORUMNQN-IQUHHMSDSA-N 0 1 606.682 1.831 40 0 KDABMN CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[nH]c(=S)n(-c5ccccc5)c4O)c(=O)n32)cc1OCC ZINC000408939838 1066398927 /nfs/dbraw/zinc/39/89/27/1066398927.db2.gz UMICQVMORUMNQN-RWGFAJFZSA-N 0 1 606.682 1.831 40 0 KDABMN CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[nH]c(=S)n(-c5ccccc5)c4O)c(=O)n32)cc1OCC ZINC000408939840 1066209696 /nfs/dbraw/zinc/20/96/96/1066209696.db2.gz UMICQVMORUMNQN-XZWFBABRSA-N 0 1 606.682 1.831 40 0 KDABMN CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[nH]c(=S)n(-c4ccccc4)c3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409043184 1066401905 /nfs/dbraw/zinc/40/19/05/1066401905.db2.gz YADTWKNLURWCCA-DLKZCTAGSA-N 0 1 678.745 1.765 40 0 KDABMN CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[nH]c(=S)n(-c4ccccc4)c3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409043185 1066401602 /nfs/dbraw/zinc/40/16/02/1066401602.db2.gz YADTWKNLURWCCA-HOTYOMHHSA-N 0 1 678.745 1.765 40 0 KDABMN CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[nH]c(=S)n(-c4ccccc4)c3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409043186 1066401853 /nfs/dbraw/zinc/40/18/53/1066401853.db2.gz YADTWKNLURWCCA-LEWNJWSRSA-N 0 1 678.745 1.765 40 0 KDABMN CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[nH]c(=S)n(-c4ccccc4)c3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409043187 1066401941 /nfs/dbraw/zinc/40/19/41/1066401941.db2.gz YADTWKNLURWCCA-QNYSSNLOSA-N 0 1 678.745 1.765 40 0 KDABMN O=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4cnc[nH]4)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1 ZINC000514287374 1066393599 /nfs/dbraw/zinc/39/35/99/1066393599.db2.gz MHHXWDOCGLJIHQ-CFJXPYFLSA-N 0 1 580.686 1.094 40 0 KDABMN Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](CN4C4CCC4)NC3=O)O2)cn1 ZINC000514287444 1066393945 /nfs/dbraw/zinc/39/39/45/1066393945.db2.gz CMUCRPDFMHIMFX-IQRRZBEASA-N 0 1 523.634 1.620 40 0 KDABMN O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4ccccc41)CC[C@@H]3O)N(C1Cc3ccccc3C1)C2 ZINC000514287507 1066394244 /nfs/dbraw/zinc/39/42/44/1066394244.db2.gz HGDQMPJRPNHWDN-QIJYUAQKSA-N 0 1 505.615 1.834 40 0 KDABMN O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4ccccc41)CC[C@@H]3O)[N@H+](C1Cc3ccccc3C1)C2 ZINC000514287507 1066394231 /nfs/dbraw/zinc/39/42/31/1066394231.db2.gz HGDQMPJRPNHWDN-QIJYUAQKSA-N 0 1 505.615 1.834 40 0 KDABMN CS(=O)(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N[C@H]3C[C@@H](C(=O)NC[C@H]1O2)N(C1CCC(F)(F)CC1)C3 ZINC000514287600 1066394536 /nfs/dbraw/zinc/39/45/36/1066394536.db2.gz PONSJNUKCNTGQE-OYZJRVCWSA-N 0 1 584.686 1.801 40 0 KDABMN CC(=O)N1CCC(N2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5cnn(C)c5)ccc4C(=O)N3)CC[C@@H]2O)CC1 ZINC000514287604 1066394732 /nfs/dbraw/zinc/39/47/32/1066394732.db2.gz QCGOYBJAVNJVTK-USJHEHEUSA-N 0 1 594.713 1.078 40 0 KDABMN CC(=O)N1CCC(N2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5ccncc5)ccc4C(=O)N3)CC[C@@H]2O)CC1 ZINC000514287640 1066394911 /nfs/dbraw/zinc/39/49/11/1066394911.db2.gz SGCJSYUARNYPOC-IKJZKLLOSA-N 0 1 591.709 1.739 40 0 KDABMN O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccncc5)ccc41)CC[C@@H]3O)N(Cc1cnc[nH]1)C2 ZINC000514287643 1066394801 /nfs/dbraw/zinc/39/48/01/1066394801.db2.gz SPDIUQPTIZPDDG-QIJYUAQKSA-N 0 1 546.628 1.652 40 0 KDABMN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(N([C@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3cc(OC)ccc3OC)cc2)c1 ZINC000575422814 1066344837 /nfs/dbraw/zinc/34/48/37/1066344837.db2.gz OJKMLTNMILSYOJ-FCHUYYIVSA-N 0 1 642.730 1.875 40 0 KDABMN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(N([C@@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3cc(OC)ccc3OC)cc2)c1 ZINC000575422823 1066344534 /nfs/dbraw/zinc/34/45/34/1066344534.db2.gz OJKMLTNMILSYOJ-FGZHOGPDSA-N 0 1 642.730 1.875 40 0 KDABMN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(N([C@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3cc(OC)ccc3OC)cc2)c1 ZINC000575422824 1066344438 /nfs/dbraw/zinc/34/44/38/1066344438.db2.gz OJKMLTNMILSYOJ-VXKWHMMOSA-N 0 1 642.730 1.875 40 0 KDABMN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(N([C@@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3cc(OC)ccc3OC)cc2)c1 ZINC000575422827 1066344590 /nfs/dbraw/zinc/34/45/90/1066344590.db2.gz OJKMLTNMILSYOJ-YADHBBJMSA-N 0 1 642.730 1.875 40 0 KDABMN COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(N([C@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2cc(NC(C)=O)ccc2OC)cc1 ZINC000575426388 1066346552 /nfs/dbraw/zinc/34/65/52/1066346552.db2.gz SLHHVQJYCRMSQF-BJKOFHAPSA-N 0 1 696.782 1.775 40 0 KDABMN COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(N([C@@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2cc(NC(C)=O)ccc2OC)cc1 ZINC000575426389 1066346303 /nfs/dbraw/zinc/34/63/03/1066346303.db2.gz SLHHVQJYCRMSQF-DNQXCXABSA-N 0 1 696.782 1.775 40 0 KDABMN COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(N([C@@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2cc(NC(C)=O)ccc2OC)cc1 ZINC000575426390 1066346367 /nfs/dbraw/zinc/34/63/67/1066346367.db2.gz SLHHVQJYCRMSQF-RPWUZVMVSA-N 0 1 696.782 1.775 40 0 KDABMN COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(N([C@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2cc(NC(C)=O)ccc2OC)cc1 ZINC000575426391 1066347025 /nfs/dbraw/zinc/34/70/25/1066347025.db2.gz SLHHVQJYCRMSQF-ZEQRLZLVSA-N 0 1 696.782 1.775 40 0 KDABMN NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000584571178 1066219360 /nfs/dbraw/zinc/21/93/60/1066219360.db2.gz ZEXLJFNSKAHNFH-ZJRZZCDQSA-N 0 1 610.715 1.675 40 0 KDABMN NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000584571179 1066219627 /nfs/dbraw/zinc/21/96/27/1066219627.db2.gz ZEXLJFNSKAHNFH-ZYVKACNBSA-N 0 1 610.715 1.675 40 0 KDABMN CCOc1cc(CN2CCC[C@H]3OC[C@@H](NC(C)=O)[C@](C)(O)C[C@H]32)ccc1OCCN1CCOCC1 ZINC000585273764 1066218021 /nfs/dbraw/zinc/21/80/21/1066218021.db2.gz RQOQECBGYKBTMI-FKDDUOCFSA-N 0 1 505.656 1.805 40 0 KDABMN CN1CC(=O)N(CCCOc2ccc(CN3CC[C@H](O)[C@@](O)(COc4ccc(F)cc4)C3)cc2)C1=O ZINC000585281216 1066219767 /nfs/dbraw/zinc/21/97/67/1066219767.db2.gz HDYIWCLDDMVZCI-OZXSUGGESA-N 0 1 501.555 1.865 40 0 KDABMN CC1(C)NC(=O)N(CCOc2ccc(CN3CC[C@H](O)[C@@](O)(COc4ccc(F)cc4)C3)cc2)C1=O ZINC000585281896 1066219733 /nfs/dbraw/zinc/21/97/33/1066219733.db2.gz SOIOVMLQGIYHNL-NVQXNPDNSA-N 0 1 501.555 1.912 40 0 KDABMN CC(C)N1CCN(CC(=O)N2CCO[C@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)CC1 ZINC000585284240 1066221447 /nfs/dbraw/zinc/22/14/47/1066221447.db2.gz IWIJCPFHPOYGDP-AREMUKBSSA-N 0 1 506.619 1.077 40 0 KDABMN CC(C)N1CCN(CC(=O)N2CCO[C@@](COc3ccc(F)cc3)(CC(=O)N3CCOCC3)C2)CC1 ZINC000585284243 1066221306 /nfs/dbraw/zinc/22/13/06/1066221306.db2.gz IWIJCPFHPOYGDP-SANMLTNESA-N 0 1 506.619 1.077 40 0 KDABMN C[C@@]1(O)CC2(CCN(C(=O)[C@@H](N)Cc3c[nH]c4ccccc34)CC2)OC[C@H]1n1cnc2c1ncnc2N ZINC000585284501 1066219238 /nfs/dbraw/zinc/21/92/38/1066219238.db2.gz FUVBEQQUIQIUSQ-DMJCMNNJSA-N 0 1 504.595 1.533 40 0 KDABMN CCOC(=O)N1CCC(O)(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(C)c(C)c3)C2)CC1 ZINC000585284628 1066220198 /nfs/dbraw/zinc/22/01/98/1066220198.db2.gz YWTCFERWZQBNCT-AREMUKBSSA-N 0 1 507.628 1.187 40 0 KDABMN CCOC(=O)N1CCC(O)(CN2CCN(C(=O)COC)C[C@](O)(COc3ccc(C)c(C)c3)C2)CC1 ZINC000585284635 1066220369 /nfs/dbraw/zinc/22/03/69/1066220369.db2.gz YWTCFERWZQBNCT-SANMLTNESA-N 0 1 507.628 1.187 40 0 KDABMN COCC(=O)N1CCN(CC2(O)CCN(c3cccc(OC)c3)CC2)C[C@](O)(COc2cccc(F)c2F)C1 ZINC000585286735 1066221490 /nfs/dbraw/zinc/22/14/90/1066221490.db2.gz IARCOGGLUDCGJW-MUUNZHRXSA-N 0 1 549.615 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511.648 1.612 40 0 KDABMN CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2CN(CCC(C)C)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534613801 1066425512 /nfs/dbraw/zinc/42/55/12/1066425512.db2.gz YWTYNOIYDFBDIE-ARNLJNQMSA-N 0 1 522.712 1.475 40 0 KDABMN CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2CN(CC(C)C)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534613864 1066425445 /nfs/dbraw/zinc/42/54/45/1066425445.db2.gz ZKJVTDYNKZZNHY-ZDXQCDESSA-N 0 1 508.685 1.085 40 0 KDABMN Cc1cccnc1CN1CCC2(CC1)CCOc1ccccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548888821 1066427166 /nfs/dbraw/zinc/42/71/66/1066427166.db2.gz BAKZFUKCAGVKOK-CTNGQTDRSA-N 0 1 500.621 1.447 40 0 KDABMN Cc1cccnc1CN1CCC2(CC1)CCOc1cc(-c3cnn(C)c3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548888845 1066427149 /nfs/dbraw/zinc/42/71/49/1066427149.db2.gz BCPMLEBHVRSTKV-NOZRDPDXSA-N 0 1 580.711 1.848 40 0 KDABMN Cc1noc(C)c1CN1CCC2(CC1)CCOc1cc(N3CCOCC3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548888974 1066427283 /nfs/dbraw/zinc/42/72/83/1066427283.db2.gz DMOAALNVTWDGBM-VWNXMTODSA-N 0 1 589.715 1.185 40 0 KDABMN O=C1NC2(CCN(Cc3cccc(F)c3)CC2)CCOc2cc(N3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548889004 1066427129 /nfs/dbraw/zinc/42/71/29/1066427129.db2.gz DTFNLPKVAHFYLM-RPBOFIJWSA-N 0 1 588.702 1.720 40 0 KDABMN Cn1cc(-c2ccc3c(c2)OCCC2(CCN(Cc4cccnc4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)cn1 ZINC001548889018 1066427347 /nfs/dbraw/zinc/42/73/47/1066427347.db2.gz DWTFTRRXIBGAEE-RPWUZVMVSA-N 0 1 566.684 1.540 40 0 KDABMN Cn1ncnc1-c1ccc2c(c1)OCCC1(CCN(CCC(F)(F)F)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548889069 1066427977 /nfs/dbraw/zinc/42/79/77/1066427977.db2.gz FZYMMQPRBVNWHD-MSOLQXFVSA-N 0 1 572.610 1.292 40 0 KDABMN Cn1cc(CN2CCC3(CC2)CCOc2cc(C4CCOCC4)ccc2S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N3)cn1 ZINC001548889070 1066427998 /nfs/dbraw/zinc/42/79/98/1066427998.db2.gz GBBDREUUFUMICX-RPWUZVMVSA-N 0 1 573.716 1.372 40 0 KDABMN Cc1noc(C)c1CN1CCC2(CC1)CCOc1ccccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889073 1066427893 /nfs/dbraw/zinc/42/78/93/1066427893.db2.gz GECAHYCNQSLMTJ-QUCCMNQESA-N 0 1 504.609 1.349 40 0 KDABMN CC(C)c1ccc2c(c1)OCCC1(CCN(Cc3cnn(C)c3)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548889481 1066427843 /nfs/dbraw/zinc/42/78/43/1066427843.db2.gz HBXTWFICBAVYRB-YADHBBJMSA-N 0 1 531.679 1.601 40 0 KDABMN O=C1NC2(CCN(Cc3ccccc3F)CC2)CCOc2ccccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548889514 1066428038 /nfs/dbraw/zinc/42/80/38/1066428038.db2.gz HEQJPFBVZFIKLV-CTNGQTDRSA-N 0 1 503.596 1.883 40 0 KDABMN Cn1cc(-c2ccc3c(c2)OCCC2(CCN(CCC(F)(F)F)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)cn1 ZINC001548889602 1066427926 /nfs/dbraw/zinc/42/79/26/1066427926.db2.gz HZGSXLAAHIZUBQ-UXHICEINSA-N 0 1 571.622 1.897 40 0 KDABMN Cc1noc(C)c1CN1CCC2(CC1)CCOc1cc(-c3ncnn3C)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889604 1066428072 /nfs/dbraw/zinc/42/80/72/1066428072.db2.gz ICFKUAROYRPFJI-IRLDBZIGSA-N 0 1 585.687 1.144 40 0 KDABMN Cc1cccnc1CN1CCC2(CC1)CCOc1cc(N3CCOCC3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889624 1066428859 /nfs/dbraw/zinc/42/88/59/1066428859.db2.gz JLTOYXUQRQCKEG-NOZRDPDXSA-N 0 1 585.727 1.284 40 0 KDABMN Cn1ncnc1-c1ccc2c(c1)OCCC1(CCN(Cc3cccc(F)c3)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548890249 1066428872 /nfs/dbraw/zinc/42/88/72/1066428872.db2.gz NPISHEJEAUDGKN-PKTZIBPZSA-N 0 1 584.674 1.679 40 0 KDABMN Cc1noc(C)c1CN1CCC2(CC1)CCOc1cc(-c3cnn(C)c3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548890380 1066428710 /nfs/dbraw/zinc/42/87/10/1066428710.db2.gz OSPOGFZOOPQTJE-VWNXMTODSA-N 0 1 584.699 1.749 40 0 KDABMN O=C1NC2(CCN(CCC(F)(F)F)CC2)CCOc2cc(N3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548890594 1066429667 /nfs/dbraw/zinc/42/96/67/1066429667.db2.gz UCYMZLXVMHSJIT-UXHICEINSA-N 0 1 576.638 1.333 40 0 KDABMN O=C1NC2(CCN(Cc3cccc(F)c3)CC2)CCOc2ccccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548890618 1066429598 /nfs/dbraw/zinc/42/95/98/1066429598.db2.gz UHULAYLEUJNUSX-RTWAWAEBSA-N 0 1 503.596 1.883 40 0 KDABMN Cn1cc(-c2ccc3c(c2)OCCC2(CCN(Cc4ccncc4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)cn1 ZINC001548890949 1066429635 /nfs/dbraw/zinc/42/96/35/1066429635.db2.gz VBAVARAQURVURI-RPWUZVMVSA-N 0 1 566.684 1.540 40 0 KDABMN Cn1cc(-c2ccc3c(c2)OCCC2(CCN(Cc4ccccn4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)cn1 ZINC001548890993 1066429510 /nfs/dbraw/zinc/42/95/10/1066429510.db2.gz VKFZHIWBDWEVOE-RPWUZVMVSA-N 0 1 566.684 1.540 40 0 KDABMN Cc1cccnc1CN1CCC2(CC1)CCOc1cc(-c3ncnn3C)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548891005 1066429618 /nfs/dbraw/zinc/42/96/18/1066429618.db2.gz VPLINDPFGCBEBV-GGAORHGYSA-N 0 1 581.699 1.243 40 0 KDABMN O=C1NC2(CCN(Cc3ccccc3F)CC2)CCOc2cc(N3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548891109 1066430177 /nfs/dbraw/zinc/43/01/77/1066430177.db2.gz WOJGOCMMKCZICY-NOZRDPDXSA-N 0 1 588.702 1.720 40 0 KDABMN Cn1cc(CN2CCC3(CC2)CCOc2cc(-c4cccnc4)ccc2S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N3)cn1 ZINC001548891126 1066430229 /nfs/dbraw/zinc/43/02/29/1066430229.db2.gz XQZKGQPOBLESTE-RPWUZVMVSA-N 0 1 566.684 1.540 40 0 KDABMN Cn1ncnc1-c1ccc2c(c1)OCCC1(CCN(Cc3ccccc3F)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548891350 1066430069 /nfs/dbraw/zinc/43/00/69/1066430069.db2.gz ZTAIAKBVRWRLMH-GGAORHGYSA-N 0 1 584.674 1.679 40 0 KDABMN Cc1cc(=O)oc2cc(N[C@@H](O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)CNC(=O)[C@H](CC(C)C)N[C@@H](C)O)ccc12 ZINC001569989272 1066432169 /nfs/dbraw/zinc/43/21/69/1066432169.db2.gz ZYQYVNMMFPWTJT-IDPPLZKOSA-N 0 1 615.650 1.624 40 0 KDABMN Cc1cc(=O)oc2cc(N[C@@H](O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)CNC(=O)[C@H](CC(C)C)N[C@H](C)O)ccc12 ZINC001569989273 1066432081 /nfs/dbraw/zinc/43/20/81/1066432081.db2.gz ZYQYVNMMFPWTJT-JVDWHEDZSA-N 0 1 615.650 1.624 40 0 KDABMN Cc1cc(=O)oc2cc(N[C@H](O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)CNC(=O)[C@H](CC(C)C)N[C@H](C)O)ccc12 ZINC001569989274 1066432056 /nfs/dbraw/zinc/43/20/56/1066432056.db2.gz ZYQYVNMMFPWTJT-KOMKCCMPSA-N 0 1 615.650 1.624 40 0 KDABMN Cc1cc(=O)oc2cc(N[C@H](O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)CNC(=O)[C@H](CC(C)C)N[C@@H](C)O)ccc12 ZINC001569989275 1066432205 /nfs/dbraw/zinc/43/22/05/1066432205.db2.gz ZYQYVNMMFPWTJT-SXFZBGDPSA-N 0 1 615.650 1.624 40 0 KDABMN CC(C)[C@@H]1C(=O)N2CCC[C@@H]2[C@@]2(O)O[C@](C)(NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c65)C[C@H]4N(C)C3)C(=O)N12 ZINC001569992321 1066432244 /nfs/dbraw/zinc/43/22/44/1066432244.db2.gz BGHDUTQZGWOQIA-VSHUXPDVSA-N 0 1 533.629 1.404 40 0 KDABMN