smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1Br)Nc1ccc(F)cc1 ZINC000000658842 551514579 /nfs/dbraw/zinc/51/45/79/551514579.db2.gz OACPAYNQXHOQBE-ODLFYWEKSA-N 0 1 572.387 4.576 50 10 KJCAMN Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1C=C1C(=O)N(c2ccc(Cl)cc2)N=C1C ZINC000000659475 551515373 /nfs/dbraw/zinc/51/53/73/551515373.db2.gz KBFCSMFRBRJCAW-WQRHYEAKSA-N 0 1 518.742 4.950 50 10 KJCAMN Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1C=C1C(=O)N(c2cccc(Cl)c2)N=C1C ZINC000000659496 551515435 /nfs/dbraw/zinc/51/54/35/551515435.db2.gz JXCFCHGGZYGDRK-ODLFYWEKSA-N 0 1 518.742 4.950 50 10 KJCAMN CCc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3C)c2C)C(=O)NC1=S ZINC000000659975 551515674 /nfs/dbraw/zinc/51/56/74/551515674.db2.gz MLRFEALJKFLAGV-PXLXIMEGSA-N 0 1 501.608 4.583 50 10 KJCAMN O=C(Cn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c2ccccc21)Nc1ccc(Cl)cc1 ZINC000000661199 551516198 /nfs/dbraw/zinc/51/61/98/551516198.db2.gz GWZQWSYWNMUSJX-WSDLNYQXSA-N 0 1 532.984 4.904 50 10 KJCAMN O=C(Cn1cc(/C=C2/C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c2ccccc21)Nc1ccc(Cl)cc1 ZINC000000661201 551516155 /nfs/dbraw/zinc/51/61/55/551516155.db2.gz GWZQWSYWNMUSJX-UUYOSTAYSA-N 0 1 532.984 4.904 50 10 KJCAMN COc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)Nc4ccc(Cl)cc4)c4ccccc34)C(=O)NC2=S)c(OC)c1 ZINC000000661929 551516231 /nfs/dbraw/zinc/51/62/31/551516231.db2.gz KYBSPCLZTCGKKA-LPYMAVHISA-N 0 1 575.046 4.782 50 10 KJCAMN COc1ccc(OCCn2cc(/C=C3\C(=O)NC(=S)N(c4ccc(OC)cc4)C3=O)c3ccccc32)cc1 ZINC000000666860 551517614 /nfs/dbraw/zinc/51/76/14/551517614.db2.gz JJVXELTXDSDXRK-KOEQRZSOSA-N 0 1 527.602 4.569 50 10 KJCAMN O=C(NN1C(=O)c2cc(Br)ccc2N[C@@H]1c1cc(Br)cc(Br)c1O)c1ccncc1 ZINC000000669054 551518451 /nfs/dbraw/zinc/51/84/51/551518451.db2.gz PGBBGJSVUXJAJK-SFHVURJKSA-N 0 1 597.061 4.986 50 10 KJCAMN O=C(NN1C(=O)c2cc(Br)ccc2N[C@H]1c1cc(Br)cc(Br)c1O)c1ccncc1 ZINC000000669056 551518494 /nfs/dbraw/zinc/51/84/94/551518494.db2.gz PGBBGJSVUXJAJK-GOSISDBHSA-N 0 1 597.061 4.986 50 10 KJCAMN CC(=O)Nc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4cccc(Cl)c4C)C3=O)c2C)cc1 ZINC000000681897 551524743 /nfs/dbraw/zinc/52/47/43/551524743.db2.gz CXPCDKRNWDOEPG-FYJGNVAPSA-N 0 1 507.015 4.846 50 10 KJCAMN COC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccc(Br)cc4)C3=O)c2C)c(C)c1 ZINC000000980557 551591782 /nfs/dbraw/zinc/59/17/82/551591782.db2.gz QQKYLURKFVIYKV-FYJGNVAPSA-N 0 1 552.450 4.783 50 10 KJCAMN Cc1ccc(S(=O)(=O)c2c(C)c(NS(=O)(=O)c3ccc(Br)cc3)c(C)cc2O)cc1 ZINC000001062882 551601215 /nfs/dbraw/zinc/60/12/15/551601215.db2.gz NQZRHUFGBBMBNI-UHFFFAOYSA-N 0 1 510.431 4.714 50 10 aggregator KJCAMN CCOC(=O)c1oc2c(cc(CC)c([O-])c2C[N@H+]2CCC[C@@H](C)C2)c(=O)c1-c1ccc2c(c1)OCCO2 ZINC000001247891 551631997 /nfs/dbraw/zinc/63/19/97/551631997.db2.gz NFAKETGUVHAQGL-QGZVFWFLSA-N 0 1 507.583 4.908 50 10 KJCAMN COc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000001306479 551639047 /nfs/dbraw/zinc/63/90/47/551639047.db2.gz IGVZVZVEXURQJH-HZHRSRAPSA-N 0 1 501.564 4.904 50 10 KJCAMN COc1ccc(OC)c(N2C(=O)C(=Cc3ccc(OC)c(COc4ccc(NC(C)=O)cc4)c3)C(=O)NC2=S)c1 ZINC000001798571 551703158 /nfs/dbraw/zinc/70/31/58/551703158.db2.gz QPGLRDURHKDCJK-UCQKPKSFSA-N 0 1 561.616 4.921 50 10 KJCAMN CCOc1ccc(N2C(=O)C(=Cc3cc(CN4C(=O)c5ccccc5C4=O)c(OC)cc3OC)C(=O)NC2=S)cc1 ZINC000001890092 551726302 /nfs/dbraw/zinc/72/63/02/551726302.db2.gz MACYVQCATIQWOR-OEAKJJBVSA-N 0 1 571.611 4.570 50 10 KJCAMN CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccc(Br)cc4)C3=O)c2C)cc1 ZINC000002062470 551743423 /nfs/dbraw/zinc/74/34/23/551743423.db2.gz LPWRGSYQGOUVAY-HYARGMPZSA-N 0 1 552.450 4.865 50 10 KJCAMN CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccc(Cl)cc4)C3=O)c2C)cc1 ZINC000002062472 551743557 /nfs/dbraw/zinc/74/35/57/551743557.db2.gz MXCKWSCWXVQTED-HYARGMPZSA-N 0 1 507.999 4.756 50 10 KJCAMN CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4cccc(Cl)c4)C3=O)c2C)cc1 ZINC000002062474 551743532 /nfs/dbraw/zinc/74/35/32/551743532.db2.gz HWZTUZCZPNJXID-LPYMAVHISA-N 0 1 507.999 4.756 50 10 KJCAMN CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccccc4F)cc3)C2=O)cc1OC ZINC000002065507 551745236 /nfs/dbraw/zinc/74/52/36/551745236.db2.gz XDJWZHSHCSCKOB-HZHRSRAPSA-N 0 1 518.541 4.864 50 10 KJCAMN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)c1[O-] ZINC000002099484 551762084 /nfs/dbraw/zinc/76/20/84/551762084.db2.gz KDSAZIRPLGEFTR-PZJWPPBQSA-N 0 1 536.632 4.704 50 10 biogenic KJCAMN Cc1cc(OCCn2cc(/C=C3/C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)ccc1Cl ZINC000002213649 551794603 /nfs/dbraw/zinc/79/46/03/551794603.db2.gz ITMQNAXFFARYPH-HMAPJEAMSA-N 0 1 503.942 4.937 50 10 KJCAMN CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4cccc(C)c4C)C3=O)c2C)c1 ZINC000002237457 552082938 /nfs/dbraw/zinc/08/29/38/552082938.db2.gz XNMNJPDVUQJYSG-HZHRSRAPSA-N 0 1 501.608 4.719 50 10 KJCAMN O=C(Cn1cc(/C=C2/C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000002301081 551808073 /nfs/dbraw/zinc/80/80/73/551808073.db2.gz ZGMITPPXFDGEQL-XKZIYDEJSA-N 0 1 514.994 4.765 50 10 KJCAMN COc1ccc(CCN2C(=O)NC(=O)/C(=C\c3ccc4c(c3)CCN4Cc3ccccc3Cl)C2=O)cc1OC ZINC000002335971 552097130 /nfs/dbraw/zinc/09/71/30/552097130.db2.gz SEZDYQHDZDWIHJ-XQNSMLJCSA-N 0 1 546.023 4.624 50 10 KJCAMN Cc1cc(Cl)ccc1OCCn1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000002366596 552104117 /nfs/dbraw/zinc/10/41/17/552104117.db2.gz DCWNBXQNSJISRK-HMAPJEAMSA-N 0 1 503.942 4.937 50 10 KJCAMN CCOc1ccccc1N1C(=O)C(=Cc2ccc(OC)c(CN3C(=O)c4ccccc4C3=O)c2)C(=O)NC1=S ZINC000002383726 552107793 /nfs/dbraw/zinc/10/77/93/552107793.db2.gz OSELSDBKXSIZOS-RCCKNPSSSA-N 0 1 541.585 4.562 50 10 KJCAMN COc1ccc(CN2C(=O)NC(=O)C(=Cc3ccc4c(c3)CCN4Cc3ccccc3Cl)C2=O)cc1 ZINC000002398444 552110679 /nfs/dbraw/zinc/11/06/79/552110679.db2.gz DOHVXNUWFNFZKE-HZHRSRAPSA-N 0 1 501.970 4.778 50 10 KJCAMN COc1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)CC2)cc1 ZINC000002884419 552209087 /nfs/dbraw/zinc/20/90/87/552209087.db2.gz NKLNWUDBCRFUBO-UHFFFAOYSA-N 0 1 514.047 4.729 50 10 KJCAMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCC ZINC000002914228 552215796 /nfs/dbraw/zinc/21/57/96/552215796.db2.gz BULBXBHXZOJSTP-OVCLIPMQSA-N 0 1 509.809 4.731 50 10 KJCAMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCC ZINC000002915663 552216659 /nfs/dbraw/zinc/21/66/59/552216659.db2.gz VZHPHXMRMMPANV-OVCLIPMQSA-N 0 1 556.809 4.573 50 10 KJCAMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc(I)c1OC ZINC000002915983 552217004 /nfs/dbraw/zinc/21/70/04/552217004.db2.gz NWPLPKDQRBQWEF-WUXMJOGZSA-N 0 1 577.227 4.837 50 10 KJCAMN COc1cc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OC ZINC000002916251 552217217 /nfs/dbraw/zinc/21/72/17/552217217.db2.gz PPEFAMGBVJCSSW-NTUHNPAUSA-N 0 1 528.755 4.633 50 10 KJCAMN CCOc1cc(OCC)c(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1Br ZINC000002917034 552217683 /nfs/dbraw/zinc/21/76/83/552217683.db2.gz FPDNOABYTLYRKF-OVCLIPMQSA-N 0 1 509.809 4.731 50 10 KJCAMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc(Br)c1OC ZINC000002919695 552219175 /nfs/dbraw/zinc/21/91/75/552219175.db2.gz WZPYZLJZQHBKQM-VZUCSPMQSA-N 0 1 516.200 4.604 50 10 KJCAMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC ZINC000002919704 552219163 /nfs/dbraw/zinc/21/91/63/552219163.db2.gz ZUUQAVFAXQUZBU-OQLLNIDSSA-N 0 1 509.809 4.731 50 10 KJCAMN O=C(Cn1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000002942839 552227940 /nfs/dbraw/zinc/22/79/40/552227940.db2.gz ONRPSIUCTULHFB-HMAPJEAMSA-N 0 1 514.994 4.765 50 10 KJCAMN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(NS(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)cc1 ZINC000003315447 552353688 /nfs/dbraw/zinc/35/36/88/552353688.db2.gz RDCUOKHJQSJBMH-FYSMJZIKSA-N 0 1 585.542 4.786 50 10 KJCAMN COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(I)c(C)c4)c3C)C(=O)NC2=S)cc1 ZINC000004048209 552431651 /nfs/dbraw/zinc/43/16/51/552431651.db2.gz ABCNVAFXNZDQOU-BKUYFWCQSA-N 0 1 571.440 4.847 50 10 KJCAMN CCOC(=O)c1c(CN2CCCC2)n(-c2ccccc2)c2cc(Br)c([O-])c(C[NH+](C)C)c21 ZINC000005225579 552495851 /nfs/dbraw/zinc/49/58/51/552495851.db2.gz WHSFMAIPFLJFDR-UHFFFAOYSA-N 0 1 500.437 4.933 50 10 biogenic KJCAMN Cc1cc(Br)ccc1N1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NC1=S ZINC000006791276 552972502 /nfs/dbraw/zinc/97/25/02/552972502.db2.gz KFKDINAODNRAPB-WJDWOHSUSA-N 0 1 512.341 4.757 50 10 KJCAMN CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC)c(OCC)c3)C2=O)cc1OC ZINC000008430145 553021070 /nfs/dbraw/zinc/02/10/70/553021070.db2.gz ZSEIXTDRHWSMHY-WOJGMQOQSA-N 0 1 516.978 4.597 50 10 KJCAMN O=C(NN1C(=O)c2cc(I)ccc2N[C@H]1c1cc(Br)cc(Br)c1O)c1ccncc1 ZINC000008432094 553025174 /nfs/dbraw/zinc/02/51/74/553025174.db2.gz HRSRIMBCPMZMGR-GOSISDBHSA-N 0 1 644.061 4.828 50 10 KJCAMN O=C(NN1C(=O)c2cc(I)ccc2N[C@@H]1c1cc(Br)cc(Br)c1O)c1ccncc1 ZINC000008432095 553025178 /nfs/dbraw/zinc/02/51/78/553025178.db2.gz HRSRIMBCPMZMGR-SFHVURJKSA-N 0 1 644.061 4.828 50 10 KJCAMN Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1C=C1C(=O)N(c2ccc(I)cc2)N=C1C ZINC000008440833 553038702 /nfs/dbraw/zinc/03/87/02/553038702.db2.gz BKXWSZGENRXRIR-ODLFYWEKSA-N 0 1 610.193 4.902 50 10 KJCAMN COc1cc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2cc(Br)cc(Br)c2O)cc(OC)c1OC ZINC000008443725 553047848 /nfs/dbraw/zinc/04/78/48/553047848.db2.gz GUHLSHIDEGVJOM-JOCHJYFZSA-N 0 1 607.255 4.855 50 10 KJCAMN COc1cc(C(=O)NN2C(=O)c3ccccc3N[C@@H]2c2cc(Br)cc(Br)c2O)cc(OC)c1OC ZINC000008443726 553047773 /nfs/dbraw/zinc/04/77/73/553047773.db2.gz GUHLSHIDEGVJOM-QFIPXVFZSA-N 0 1 607.255 4.855 50 10 KJCAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCCCOc1ccccc1 ZINC000008453122 553065445 /nfs/dbraw/zinc/06/54/45/553065445.db2.gz DSNFOOUPLWMXDG-RCCKNPSSSA-N 0 1 523.383 4.767 50 10 KJCAMN CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccc(OC)cc1 ZINC000008495260 553077059 /nfs/dbraw/zinc/07/70/59/553077059.db2.gz YJCPQCVTOUCNPS-PXLXIMEGSA-N 0 1 508.958 4.667 50 10 KJCAMN COc1ccc(N2CCN(CCCNC(=O)c3cc(Nc4ccccc4OC)nc4ccccc43)CC2)cc1 ZINC000008583447 553079577 /nfs/dbraw/zinc/07/95/77/553079577.db2.gz CILMYYFCUBYHBJ-UHFFFAOYSA-N 0 1 525.653 4.938 50 10 KJCAMN COc1ccc(N2CCN(CCCNC(=O)c3cc(Nc4ccc(OC)cc4OC)nc4ccccc43)CC2)cc1 ZINC000008583558 553080001 /nfs/dbraw/zinc/08/00/01/553080001.db2.gz ANOMQLQZTBGFNM-UHFFFAOYSA-N 0 1 555.679 4.946 50 10 KJCAMN COc1ccc(Nc2cc(C(=O)NCCCN3CCN(c4ccc(OC)cc4)CC3)c3ccccc3n2)cc1 ZINC000008583984 553080491 /nfs/dbraw/zinc/08/04/91/553080491.db2.gz FNNCUHZRTJTZRN-UHFFFAOYSA-N 0 1 525.653 4.938 50 10 KJCAMN COc1ccc(N2CCN(C(=O)C3CCN(Cc4nc(-c5ccc(Cl)cc5)oc4C)CC3)CC2)cc1 ZINC000008597492 553093318 /nfs/dbraw/zinc/09/33/18/553093318.db2.gz KFANQUHWSKBDAZ-UHFFFAOYSA-N 0 1 509.050 4.873 50 10 KJCAMN COc1ccc(/C=C2\C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000008737869 553130401 /nfs/dbraw/zinc/13/04/01/553130401.db2.gz XYNILMRXWHMNOC-KOEQRZSOSA-N 0 1 517.582 4.585 50 10 KJCAMN CCOc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000008738476 553131011 /nfs/dbraw/zinc/13/10/11/553131011.db2.gz UZQMSHMOSJECOK-HZHRSRAPSA-N 0 1 504.539 4.619 50 10 KJCAMN COc1ccc(N2C(=O)C(=Cc3cn(CC(=O)Nc4ccccc4)c4ccccc34)C(=O)NC2=S)cc1 ZINC000008743210 553133488 /nfs/dbraw/zinc/13/34/88/553133488.db2.gz YSUUSYIAJLUMCN-HZHRSRAPSA-N 0 1 510.575 4.960 50 10 KJCAMN Cc1ccc(CN2C(=O)/C(=C/c3c(=O)n4ccccc4nc3N3CCN(Cc4ccccc4)CC3)SC2=S)cc1 ZINC000008872591 553173768 /nfs/dbraw/zinc/17/37/68/553173768.db2.gz ROZPPLVEXCXUTR-XHPQRKPJSA-N 0 1 567.740 4.727 50 10 KJCAMN COc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCCCOc1ccc(C)cc1C ZINC000008914171 553185736 /nfs/dbraw/zinc/18/57/36/553185736.db2.gz YSZVLKAUCLIOKY-PXLXIMEGSA-N 0 1 504.539 4.619 50 10 KJCAMN COc1ccc(C=C2C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000008914577 553185749 /nfs/dbraw/zinc/18/57/49/553185749.db2.gz GOQYSVQBOVBHAS-ZVHZXABRSA-N 0 1 517.513 4.874 50 10 KJCAMN CCOc1cccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4)c(OCC)c3)C(=O)NC2=S)c1 ZINC000008955307 553194312 /nfs/dbraw/zinc/19/43/12/553194312.db2.gz OHUNQUJBXMQBHY-HZHRSRAPSA-N 0 1 502.592 4.894 50 10 KJCAMN COc1ccc(C=C2C(=O)NC(=O)N(CCc3ccccc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000008970983 553195285 /nfs/dbraw/zinc/19/52/85/553195285.db2.gz UQIGRWYIHFKUNN-KOEQRZSOSA-N 0 1 513.550 4.777 50 10 KJCAMN COc1cc([N+](=O)[O-])c(Cl)cc1N=Cc1c(C)[nH]n(-c2ccc(I)cc2)c1=O ZINC000008989979 553196993 /nfs/dbraw/zinc/19/69/93/553196993.db2.gz FHLSWOMIBJIUSO-LCYFTJDESA-N 0 1 512.691 4.580 50 10 KJCAMN CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4cccc(OCC)c4)C3=O)c2C)cc1 ZINC000009010272 553199739 /nfs/dbraw/zinc/19/97/39/553199739.db2.gz HBNMEXRPEWECMJ-BUVRLJJBSA-N 0 1 517.607 4.501 50 10 KJCAMN CCOC(=O)c1oc2c(cc(CC)c([O-])c2C[N@H+]2CCC[C@H](C)C2)c(=O)c1-c1ccc2c(c1)OCCO2 ZINC000009065745 553206168 /nfs/dbraw/zinc/20/61/68/553206168.db2.gz NFAKETGUVHAQGL-KRWDZBQOSA-N 0 1 507.583 4.908 50 10 KJCAMN COc1ccc(CCN2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)cc1OC ZINC000009089829 553209317 /nfs/dbraw/zinc/20/93/17/553209317.db2.gz ZXFIDNSBIHTZAN-JCMHNJIXSA-N 0 1 507.974 4.674 50 10 KJCAMN COc1ccccc1OCCn1cc(C=C2C(=O)NC(=O)N(Cc3cccs3)C2=O)c2ccccc21 ZINC000009090000 553209333 /nfs/dbraw/zinc/20/93/33/553209333.db2.gz JCLZYVKGVANNKY-RCCKNPSSSA-N 0 1 501.564 4.657 50 10 KJCAMN COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccc4c(c3)CCN4Cc3ccccc3Cl)C2=O)cc1 ZINC000009190195 553218254 /nfs/dbraw/zinc/21/82/54/553218254.db2.gz DOHVXNUWFNFZKE-HAHDFKILSA-N 0 1 501.970 4.573 50 10 KJCAMN COc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4Cl)c(OC)c3)C(=O)NC2=S)cc1 ZINC000009310979 553239271 /nfs/dbraw/zinc/23/92/71/553239271.db2.gz NYVGIMJMFLUQOJ-DEDYPNTBSA-N 0 1 508.983 4.768 50 10 KJCAMN COc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C(=O)NC2=S)cc1 ZINC000009310980 553239345 /nfs/dbraw/zinc/23/93/45/553239345.db2.gz DTCRNDWLYDYUHP-FYJGNVAPSA-N 0 1 508.983 4.768 50 10 KJCAMN COc1ccc(N2CCN(CCCNc3nc4ccccc4c4nc(-c5cccc(C)c5)nn43)CC2)cc1 ZINC000009831175 553309417 /nfs/dbraw/zinc/30/94/17/553309417.db2.gz VFJMJBRXXXSPRL-UHFFFAOYSA-N 0 1 507.642 4.886 50 10 KJCAMN COc1ccc(N2C(=O)C(=Cc3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)C(=O)NC2=S)cc1 ZINC000009934522 553318049 /nfs/dbraw/zinc/31/80/49/553318049.db2.gz JBAOMPVICUYTQI-FYJGNVAPSA-N 0 1 519.535 4.863 50 10 KJCAMN O=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 ZINC000012563109 553395359 /nfs/dbraw/zinc/39/53/59/553395359.db2.gz PCRHNOOQZDJNMO-UHFFFAOYSA-N 0 1 500.507 4.654 50 10 KJCAMN COc1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000012868115 553423824 /nfs/dbraw/zinc/42/38/24/553423824.db2.gz GPAMETNVTHNDKR-XDHOZWIPSA-N 0 1 513.388 4.831 50 10 KJCAMN O=C1CC(N2C(=O)C(=Cc3c[nH]c4ccccc34)SC2=S)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000013017307 553433034 /nfs/dbraw/zinc/43/30/34/553433034.db2.gz CUJFPZITKYZMQP-MGABJAEBSA-N 0 1 501.511 4.720 50 10 KJCAMN O=C1C[C@@H](N2C(=O)C(=Cc3c[nH]c4ccccc34)SC2=S)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000013017307 553433032 /nfs/dbraw/zinc/43/30/32/553433032.db2.gz CUJFPZITKYZMQP-MGABJAEBSA-N 0 1 501.511 4.720 50 10 KJCAMN Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)o1 ZINC000013546337 553469748 /nfs/dbraw/zinc/46/97/48/553469748.db2.gz DXPKMIWXNOJVQM-WQRHYEAKSA-N 0 1 512.341 4.757 50 10 KJCAMN COc1cccc(OCCCOc2ccc(C=C3C(=O)NC(=O)N(Cc4ccco4)C3=O)cc2OC)c1 ZINC000013549395 553470260 /nfs/dbraw/zinc/47/02/60/553470260.db2.gz GSLSBGJMLKYXJO-HYARGMPZSA-N 0 1 506.511 4.647 50 10 KJCAMN COC(=O)c1c2c(sc1-n1c(C)cc(/C=C3/C(=O)NC(=O)N(C4CCCCC4)C3=O)c1C)CCCC2 ZINC000013551313 553470428 /nfs/dbraw/zinc/47/04/28/553470428.db2.gz YMSXRWWMASNKMM-ZHZULCJRSA-N 0 1 509.628 4.616 50 10 KJCAMN COc1ccc(/C=C2\C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000013765656 553488981 /nfs/dbraw/zinc/48/89/81/553488981.db2.gz XYNILMRXWHMNOC-UQQQWYQISA-N 0 1 517.582 4.585 50 10 KJCAMN COc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(CCC2=CCCCC2)C1=O ZINC000013777746 553490158 /nfs/dbraw/zinc/49/01/58/553490158.db2.gz UXMNLAMZHPRYFN-XNTDXEJSSA-N 0 1 512.198 4.573 50 10 KJCAMN CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCCOCCOc1ccc(C)c(C)c1 ZINC000013801803 553491338 /nfs/dbraw/zinc/49/13/38/553491338.db2.gz PSEGUUDJEYUTFI-LGUFXXKBSA-N 0 1 516.594 4.638 50 10 KJCAMN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3O)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000013803596 553491527 /nfs/dbraw/zinc/49/15/27/553491527.db2.gz XERODKWCMJLGTL-SFHLNBCPSA-N 0 1 500.294 4.658 50 10 KJCAMN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3O)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000013803599 553491510 /nfs/dbraw/zinc/49/15/10/553491510.db2.gz XERODKWCMJLGTL-SVFBPWRDSA-N 0 1 500.294 4.658 50 10 KJCAMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccc(OC)cc1 ZINC000013895989 553494766 /nfs/dbraw/zinc/49/47/66/553494766.db2.gz YJCPQCVTOUCNPS-JCMHNJIXSA-N 0 1 508.958 4.667 50 10 KJCAMN CCOc1cccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccccc3Cl)C4=O)CC2)c1O ZINC000014985705 1066375980 /nfs/dbraw/zinc/37/59/80/1066375980.db2.gz FMBILMAHONCBTA-UHFFFAOYSA-N 0 1 506.002 4.563 50 10 KJCAMN CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC ZINC000015012888 553525616 /nfs/dbraw/zinc/52/56/16/553525616.db2.gz ZUUQAVFAXQUZBU-DHDCSXOGSA-N 0 1 509.809 4.731 50 10 KJCAMN COc1cc(C=C2C(=O)N(c3ccc(C)cc3)C(=S)N(c3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000015223212 553528845 /nfs/dbraw/zinc/52/88/45/553528845.db2.gz WJEORLQBGJQMRI-UHFFFAOYSA-N 0 1 503.536 4.674 50 10 KJCAMN Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1C=C1C(=O)N(c2ccc(C)c(C)c2)N=C1C ZINC000016672009 1067161595 /nfs/dbraw/zinc/16/15/95/1067161595.db2.gz KAIXNYZWTHHBTO-MTJSOVHGSA-N 0 1 512.351 4.914 50 10 KJCAMN CCOc1cc(OCC)c(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000016676167 553571702 /nfs/dbraw/zinc/57/17/02/553571702.db2.gz SOOYAODEGANICO-OQLLNIDSSA-N 0 1 509.809 4.731 50 10 KJCAMN CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=S)N(c4cccc(OCC)c4)C3=O)c2C)cc1 ZINC000016693233 553573869 /nfs/dbraw/zinc/57/38/69/553573869.db2.gz HBNMEXRPEWECMJ-IWIPYMOSSA-N 0 1 517.607 4.501 50 10 KJCAMN COc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCCCOc1cc(C)ccc1C ZINC000017044774 553587369 /nfs/dbraw/zinc/58/73/69/553587369.db2.gz JYSYKFDTEKMOCX-PXLXIMEGSA-N 0 1 504.539 4.619 50 10 KJCAMN COc1ccc(N2CCN(CCCNC(=O)C3CCC(CNc4[nH]c(=S)nc5ccccc54)CC3)CC2)cc1 ZINC000017337618 553593664 /nfs/dbraw/zinc/59/36/64/553593664.db2.gz AWWUAWNKXYUOAA-UHFFFAOYSA-N 0 1 548.757 4.848 50 10 KJCAMN CCOC(=O)c1ccc(Oc2c(=O)c3ccc([O-])c(CN4CC[NH+](CC)CC4)c3oc2C(F)(F)F)cc1 ZINC000020393774 553645246 /nfs/dbraw/zinc/64/52/46/553645246.db2.gz DKRQGUYPSANRGE-UHFFFAOYSA-N 0 1 520.504 4.624 50 10 KJCAMN COc1ccc(N2CCN(CCCNC(=O)CCCCCNc3[nH]c(=S)nc4ccccc43)CC2)cc1 ZINC000020646110 553685387 /nfs/dbraw/zinc/68/53/87/553685387.db2.gz NROOAOQPVGAYGY-UHFFFAOYSA-N 0 1 522.719 4.602 50 10 KJCAMN COc1ccc(N2CCN(CCCNC(=O)c3ccc(/C=C4/Sc5ccccc5NC4=O)cc3)CC2)cc1 ZINC000020728764 553691249 /nfs/dbraw/zinc/69/12/49/553691249.db2.gz UKDIDWHVQBWCBZ-SGWCAAJKSA-N 0 1 528.678 4.723 50 10 KJCAMN COc1ccc(N2CCN(CCCN[C@@H](c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)cc1 ZINC000020988746 553705476 /nfs/dbraw/zinc/70/54/76/553705476.db2.gz WDKILIDYXKJOEI-HHHXNRCGSA-N 0 1 501.606 4.776 50 10 KJCAMN COc1ccc(N2CCN(CCCN[C@H](c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)cc1 ZINC000020988750 553705430 /nfs/dbraw/zinc/70/54/30/553705430.db2.gz WDKILIDYXKJOEI-MHZLTWQESA-N 0 1 501.606 4.776 50 10 KJCAMN O=C1CC(N2C(=O)C(=Cc3c[nH]c4ccccc34)SC2=S)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000024193234 553790527 /nfs/dbraw/zinc/79/05/27/553790527.db2.gz CUJFPZITKYZMQP-UWHDLEFDSA-N 0 1 501.511 4.720 50 10 KJCAMN O=C1C[C@H](N2C(=O)C(=Cc3c[nH]c4ccccc34)SC2=S)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000024193234 553790524 /nfs/dbraw/zinc/79/05/24/553790524.db2.gz CUJFPZITKYZMQP-UWHDLEFDSA-N 0 1 501.511 4.720 50 10 KJCAMN COc1ccc(N2CCN(CCCNC(=O)C3CCN(c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)CC2)cc1 ZINC000033356683 553943605 /nfs/dbraw/zinc/94/36/05/553943605.db2.gz UASDNIHNKFAQQN-UHFFFAOYSA-N 0 1 584.740 4.777 50 10 KJCAMN COc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCCOc1ccc(Cl)c(C)c1 ZINC000033705566 553969266 /nfs/dbraw/zinc/96/92/66/553969266.db2.gz KBALPLIRWLOKDC-DEDYPNTBSA-N 0 1 510.930 4.574 50 10 KJCAMN COc1ccc(N(C2CCN(Cc3ccc(N(C)C)cc3)CC2)S(=O)(=O)c2ccccc2)cc1OC ZINC000034683736 553986005 /nfs/dbraw/zinc/98/60/05/553986005.db2.gz HQPGHAXVOKKRJD-UHFFFAOYSA-N 0 1 509.672 4.630 50 10 KJCAMN COc1ccc(N(C2CCN(Cc3ccc(N(C)C)cc3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1OC ZINC000034683746 553985932 /nfs/dbraw/zinc/98/59/32/553985932.db2.gz GUDVOOXHFAXLFO-UHFFFAOYSA-N 0 1 527.662 4.769 50 10 KJCAMN CN(C)c1ccc(CN2CCC(N(c3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000034683828 553986340 /nfs/dbraw/zinc/98/63/40/553986340.db2.gz OACUQEZMJOXNIN-UHFFFAOYSA-N 0 1 528.074 4.995 50 10 KJCAMN Cc1ccc(S(=O)(=O)N(c2ccc3c(c2)OCO3)C2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000034683835 553986280 /nfs/dbraw/zinc/98/62/80/553986280.db2.gz LEMDHGFKFXLWSX-UHFFFAOYSA-N 0 1 507.656 4.650 50 10 KJCAMN Cc1cccc(S(=O)(=O)N(c2ccc3c(c2)OCO3)C2CCN(Cc3ccc(N(C)C)cc3)CC2)c1 ZINC000034683858 553986432 /nfs/dbraw/zinc/98/64/32/553986432.db2.gz PNZZYLTXJJILSD-UHFFFAOYSA-N 0 1 507.656 4.650 50 10 KJCAMN Cc1cc(OCCn2cc(/C=C3\C(=O)NC(=O)N(Cc4ccco4)C3=O)c3ccccc32)ccc1Cl ZINC000039389314 554279124 /nfs/dbraw/zinc/27/91/24/554279124.db2.gz ITMQNAXFFARYPH-HYARGMPZSA-N 0 1 503.942 4.937 50 10 KJCAMN COc1ccc(S(=O)(=O)[N-]c2nc(-c3cccc([N+](=O)[O-])c3)c(C[NH+]3CCCCC3)s2)cc1OC ZINC000043194484 554297786 /nfs/dbraw/zinc/29/77/86/554297786.db2.gz AOZLMMDVJOGGEQ-UHFFFAOYSA-N 0 1 518.617 4.522 50 10 KJCAMN CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c(O)c3oc1c2-c1ccc(OCCN2CCCC2=O)cc1 ZINC000095477883 553701762 /nfs/dbraw/zinc/70/17/62/553701762.db2.gz YQNHGXJUFQULJO-UHFFFAOYSA-N 0 1 502.527 4.697 50 10 KJCAMN COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccc(O)c(O)c5)oc-4c32)cc1OC(C)C ZINC000096115630 553726108 /nfs/dbraw/zinc/72/61/08/553726108.db2.gz MMYJHSPZFBTPBY-INIZCTEOSA-N 0 1 504.491 4.814 50 10 biogenic KJCAMN COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccc(O)c(O)c5)oc-4c32)cc1OC(C)C ZINC000096115631 553726147 /nfs/dbraw/zinc/72/61/47/553726147.db2.gz MMYJHSPZFBTPBY-MRXNPFEDSA-N 0 1 504.491 4.814 50 10 biogenic KJCAMN COc1cc(C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OC ZINC000097944488 553769827 /nfs/dbraw/zinc/76/98/27/553769827.db2.gz OXKWALSNDNJAOW-QPEQYQDCSA-N 0 1 526.206 4.900 50 10 KJCAMN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12 ZINC000097947081 553783342 /nfs/dbraw/zinc/78/33/42/553783342.db2.gz ZPIRIFNAVGCWNI-SZXQPVLSSA-N 0 1 581.767 4.769 50 10 KJCAMN O=C1/C(=C\c2c(=O)n3ccccc3nc2N2CCN(Cc3ccccc3)CC2)SC(=S)N1C1CCCCC1 ZINC000097947082 553783673 /nfs/dbraw/zinc/78/36/73/553783673.db2.gz VNBABIDIYFSUOV-LYBHJNIJSA-N 0 1 545.734 4.551 50 10 KJCAMN CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCCOc1ccc(OC)cc1 ZINC000097958012 553850526 /nfs/dbraw/zinc/85/05/26/553850526.db2.gz QZACSTMIQJKDOA-PXLXIMEGSA-N 0 1 553.409 4.776 50 10 KJCAMN CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000097958858 553858438 /nfs/dbraw/zinc/85/84/38/553858438.db2.gz MJWPAKKVBQKVOA-RCCKNPSSSA-N 0 1 523.383 4.767 50 10 KJCAMN CCOc1ccc(N2C(=O)C(=Cc3ccc(OCC)c(I)c3)C(=O)NC2=S)cc1 ZINC000097959564 553864601 /nfs/dbraw/zinc/86/46/01/553864601.db2.gz RVYGXLOWAUGZDG-LFIBNONCSA-N 0 1 522.364 4.760 50 10 KJCAMN O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)C1=Cc1cc(Br)c(N2CCOCC2)o1 ZINC000097960950 553874410 /nfs/dbraw/zinc/87/44/10/553874410.db2.gz QEPKYEHQVBQYAG-FLIBITNWSA-N 0 1 531.215 4.857 50 10 KJCAMN COc1cc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OC ZINC000097960964 553874772 /nfs/dbraw/zinc/87/47/72/553874772.db2.gz PPEFAMGBVJCSSW-QPEQYQDCSA-N 0 1 528.755 4.633 50 10 KJCAMN COc1cc(C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OC ZINC000097960999 553874770 /nfs/dbraw/zinc/87/47/70/553874770.db2.gz OXKWALSNDNJAOW-NTUHNPAUSA-N 0 1 526.206 4.900 50 10 KJCAMN COc1cc(C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc(Br)c1O ZINC000097961000 553874799 /nfs/dbraw/zinc/87/47/99/553874799.db2.gz VRIDCJLVUZMYIJ-WUXMJOGZSA-N 0 1 512.179 4.597 50 10 KJCAMN CCOc1cc(C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc(Br)c1O ZINC000097961001 553874751 /nfs/dbraw/zinc/87/47/51/553874751.db2.gz RMNJWTNBCFTKHF-NTUHNPAUSA-N 0 1 526.206 4.988 50 10 KJCAMN COc1cc(C=C2C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc(Br)c1O ZINC000097961005 553874803 /nfs/dbraw/zinc/87/48/03/553874803.db2.gz FKWZGSDACBUUGP-LFYBBSHMSA-N 0 1 512.179 4.597 50 10 KJCAMN COc1cc(Br)cc(C=C2C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)c1O ZINC000097961006 553874786 /nfs/dbraw/zinc/87/47/86/553874786.db2.gz WZAJMIQLCSIOJD-AWNIVKPZSA-N 0 1 512.179 4.597 50 10 KJCAMN COc1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(I)c1OCc1ccccc1 ZINC000097961733 553880341 /nfs/dbraw/zinc/88/03/41/553880341.db2.gz YHOMASGMDGUAGG-XDHOZWIPSA-N 0 1 560.388 4.673 50 10 KJCAMN COc1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(Br)c1OCc1ccccc1F ZINC000097961734 553880613 /nfs/dbraw/zinc/88/06/13/553880613.db2.gz AZQHJCZRZRBJCQ-WOJGMQOQSA-N 0 1 531.378 4.970 50 10 KJCAMN CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(I)c1O[C@H](C)CC ZINC000097961736 553880631 /nfs/dbraw/zinc/88/06/31/553880631.db2.gz PHKRLDNZBIESHR-SWEABUAFSA-N 0 1 540.398 4.662 50 10 KJCAMN CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(I)c1O[C@@H](C)CC ZINC000097961738 553880607 /nfs/dbraw/zinc/88/06/07/553880607.db2.gz PHKRLDNZBIESHR-MPMPPSQCSA-N 0 1 540.398 4.662 50 10 KJCAMN COc1c(I)cc(I)cc1/C=C1/SC(=S)N(NC(=O)c2cccs2)C1=O ZINC000097961962 553881844 /nfs/dbraw/zinc/88/18/44/553881844.db2.gz MBMDDXQDWXVMAH-WUXMJOGZSA-N 0 1 628.276 4.512 50 10 KJCAMN CCCOc1c(I)cc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OC ZINC000097961979 553881852 /nfs/dbraw/zinc/88/18/52/553881852.db2.gz BZYKAJZBDKLKRD-XNTDXEJSSA-N 0 1 560.460 4.696 50 10 KJCAMN COc1ccc(C=C2C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1I ZINC000097962626 553884623 /nfs/dbraw/zinc/88/46/23/553884623.db2.gz UXDJZROCUXRLQE-NTUHNPAUSA-N 0 1 543.180 4.734 50 10 KJCAMN CCOc1cc(C=C2C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc(Br)c1O ZINC000097962627 553884562 /nfs/dbraw/zinc/88/45/62/553884562.db2.gz PEADJGCRJIHLFC-AWNIVKPZSA-N 0 1 526.206 4.988 50 10 KJCAMN COc1cc(C=C2C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)cc(Br)c1O ZINC000097962643 553884924 /nfs/dbraw/zinc/88/49/24/553884924.db2.gz TZZYYPWSKOBPHV-WUXMJOGZSA-N 0 1 526.206 4.906 50 10 KJCAMN COc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000097966674 553909638 /nfs/dbraw/zinc/90/96/38/553909638.db2.gz VAEMWYNJPPTXLO-BKUYFWCQSA-N 0 1 576.428 4.926 50 10 KJCAMN COc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000097966973 553912729 /nfs/dbraw/zinc/91/27/29/553912729.db2.gz XLOYWHRVYNANHK-BKUYFWCQSA-N 0 1 531.977 4.816 50 10 KJCAMN CCOc1ccc(N2C(=O)C(=Cc3ccc(OC)c(CN4C(=O)c5ccccc5C4=O)c3)C(=O)NC2=S)cc1 ZINC000097967166 553914471 /nfs/dbraw/zinc/91/44/71/553914471.db2.gz UGTVPKVILLAWLU-HAHDFKILSA-N 0 1 541.585 4.562 50 10 KJCAMN COc1cc(OC)c(CN2C(=O)c3ccccc3C2=O)cc1C=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000097967518 553919744 /nfs/dbraw/zinc/91/97/44/553919744.db2.gz OVRGDTUYLYNWDG-CIAFOILYSA-N 0 1 562.003 4.825 50 10 KJCAMN COc1ccc(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000097969027 553935866 /nfs/dbraw/zinc/93/58/66/553935866.db2.gz NPVCXGIYXAMHFL-MTJSOVHGSA-N 0 1 531.977 4.816 50 10 KJCAMN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc(O)c1-3)[C@H](c1ccccc1OCc1ccccn1)CC(=O)O2 ZINC000097971836 553963096 /nfs/dbraw/zinc/96/30/96/553963096.db2.gz JCDWPTAHMPUDGD-IBGZPJMESA-N 0 1 523.497 4.992 50 10 biogenic KJCAMN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc(O)c1-3)[C@@H](c1ccccc1OCc1ccccn1)CC(=O)O2 ZINC000097971837 553963082 /nfs/dbraw/zinc/96/30/82/553963082.db2.gz JCDWPTAHMPUDGD-LJQANCHMSA-N 0 1 523.497 4.992 50 10 biogenic KJCAMN COc1ccc2c(c1)cc([C@@H]1CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccc(O)c(O)c5)oc-4c31)c(=O)n2CC(C)C ZINC000097971927 553964291 /nfs/dbraw/zinc/96/42/91/553964291.db2.gz YRKQVTCDNXWTQI-IBGZPJMESA-N 0 1 569.566 4.997 50 10 biogenic KJCAMN COc1ccc2c(c1)cc([C@H]1CC(=O)Oc3cc(=O)c4c(O)cc(-c5ccc(O)c(O)c5)oc-4c31)c(=O)n2CC(C)C ZINC000097971928 553964201 /nfs/dbraw/zinc/96/42/01/553964201.db2.gz YRKQVTCDNXWTQI-LJQANCHMSA-N 0 1 569.566 4.997 50 10 biogenic KJCAMN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC(=S)Nc2ccc(OC(F)F)cc2)c(C)c1 ZINC000097981307 553992988 /nfs/dbraw/zinc/99/29/88/553992988.db2.gz UEBPKMJKUSJULZ-UHFFFAOYSA-N 0 1 537.570 4.927 50 10 KJCAMN Oc1ccccc1CN(CCNC(=S)Nc1ccc(F)cc1F)CCNC(=S)Nc1ccc(F)cc1F ZINC000097981336 553993219 /nfs/dbraw/zinc/99/32/19/553993219.db2.gz KILFJKGBAOOOPH-UHFFFAOYSA-N 0 1 551.635 4.724 50 10 KJCAMN COc1ccc(N2CCN(C(=O)CCCCCn3c(=O)c4cc(Br)ccc4[nH]c3=S)CC2)cc1 ZINC000098049431 554165949 /nfs/dbraw/zinc/16/59/49/554165949.db2.gz VADHDQDMBYHNSP-UHFFFAOYSA-N 0 1 545.503 4.739 50 10 KJCAMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000100096176 554217385 /nfs/dbraw/zinc/21/73/85/554217385.db2.gz FHGMYEORJUCDBP-HYARGMPZSA-N 0 1 523.456 4.754 50 10 KJCAMN Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1C=C1C(=O)N(c2ccc(I)cc2)N=C1C ZINC000100147691 554230660 /nfs/dbraw/zinc/23/06/60/554230660.db2.gz BKXWSZGENRXRIR-YBFXNURJSA-N 0 1 610.193 4.902 50 10 KJCAMN COc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(I)cc4)c(OC)c3)C(=O)NC2=S)cc1 ZINC000100211090 554249206 /nfs/dbraw/zinc/24/92/06/554249206.db2.gz RXOJRJFSRRDBNW-FYJGNVAPSA-N 0 1 600.434 4.719 50 10 KJCAMN CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=S)N(c4ccc(Br)cc4)C3=O)c2C)cc1 ZINC000100211935 554249211 /nfs/dbraw/zinc/24/92/11/554249211.db2.gz LPWRGSYQGOUVAY-HMAPJEAMSA-N 0 1 552.450 4.865 50 10 KJCAMN O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000100214342 554249514 /nfs/dbraw/zinc/24/95/14/554249514.db2.gz TUPNUSQQSPHGKI-GDNBJRDFSA-N 0 1 515.334 4.920 50 10 KJCAMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c(C)n1-c1ccc(Br)cc1F ZINC000100225097 554252598 /nfs/dbraw/zinc/25/25/98/554252598.db2.gz RVUKASYRRMNIKV-MHWRWJLKSA-N 0 1 516.367 4.966 50 10 KJCAMN CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCCOc1cccc(OC)c1 ZINC000100230524 554256428 /nfs/dbraw/zinc/25/64/28/554256428.db2.gz QPQVILFPZVMFEA-HYARGMPZSA-N 0 1 553.409 4.776 50 10 KJCAMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000100230534 554256443 /nfs/dbraw/zinc/25/64/43/554256443.db2.gz MJWPAKKVBQKVOA-QNGOZBTKSA-N 0 1 523.383 4.767 50 10 KJCAMN COc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000100321022 554305514 /nfs/dbraw/zinc/30/55/14/554305514.db2.gz ADZXSIJJFAEBDG-ODLFYWEKSA-N 0 1 568.405 4.776 50 10 KJCAMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000100321136 554305544 /nfs/dbraw/zinc/30/55/44/554305544.db2.gz WGDLQURMICVIRI-HMAPJEAMSA-N 0 1 537.410 4.994 50 10 KJCAMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000100321140 554305469 /nfs/dbraw/zinc/30/54/69/554305469.db2.gz DPIGFSACVHOQDH-STZFKDTASA-N 0 1 523.383 4.685 50 10 KJCAMN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)c1OCCOCCOc1ccc(C)c(C)c1 ZINC000100321159 554305456 /nfs/dbraw/zinc/30/54/56/554305456.db2.gz HECUWPQNQLQRMT-LFVJCYFKSA-N 0 1 537.012 4.901 50 10 KJCAMN O=C1C(=CNCCCN2CCOCC2)C(CSc2ccc(Cl)cc2)=NN1c1nc2ccccc2s1 ZINC000100401902 554372613 /nfs/dbraw/zinc/37/26/13/554372613.db2.gz ZITWASAHUMFYAQ-SILNSSARSA-N 0 1 528.103 4.640 50 10 KJCAMN O=C1C(=CNCCCN2CCOCC2)C(CSc2ccc(Cl)cc2)=NN1c1nc2ccccc2s1 ZINC000100401904 554372599 /nfs/dbraw/zinc/37/25/99/554372599.db2.gz ZITWASAHUMFYAQ-CAPFRKAQSA-N 0 1 528.103 4.640 50 10 KJCAMN O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C\c1cc(Br)c([O-])c(Br)c1 ZINC000100454606 554395627 /nfs/dbraw/zinc/39/56/27/554395627.db2.gz WRJCUIVJVIKXQY-WCIBSUBMSA-N 0 1 561.049 4.511 50 10 KJCAMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cc(Br)c([O-])c(Br)c1 ZINC000100454615 554395709 /nfs/dbraw/zinc/39/57/09/554395709.db2.gz SQTIDZGKKIPQOI-WZUFQYTHSA-N 0 1 561.049 4.511 50 10 KJCAMN Oc1c(I)cc(I)cc1CN1CCCC[C@H]1c1cccnc1 ZINC000100504695 554407553 /nfs/dbraw/zinc/40/75/53/554407553.db2.gz QWNIRZWIKDTASE-INIZCTEOSA-N 0 1 520.152 4.724 50 10 KJCAMN Oc1c(I)cc(I)cc1CN1CCCC[C@@H]1c1cccnc1 ZINC000100504698 554407583 /nfs/dbraw/zinc/40/75/83/554407583.db2.gz QWNIRZWIKDTASE-MRXNPFEDSA-N 0 1 520.152 4.724 50 10 KJCAMN CCOC(=O)c1sc(N=Cc2c(C)[nH]n(-c3ccc(Br)cc3)c2=O)c(C(=O)OCC)c1C ZINC000100507530 554408135 /nfs/dbraw/zinc/40/81/35/554408135.db2.gz QHEVPYFPSHLKEX-LFIBNONCSA-N 0 1 520.405 4.891 50 10 KJCAMN CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc1OC ZINC000100531623 554410840 /nfs/dbraw/zinc/41/08/40/554410840.db2.gz XHNDUHIGWAVEBI-WUXMJOGZSA-N 0 1 577.227 4.837 50 10 KJCAMN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12 ZINC000100642356 554436597 /nfs/dbraw/zinc/43/65/97/554436597.db2.gz ZPIRIFNAVGCWNI-MEFGMAGPSA-N 0 1 581.767 4.769 50 10 KJCAMN Cc1ccccc1OCCOCCOc1ccc(Br)cc1/C=C1\C(=O)NN(c2ccccc2)C1=O ZINC000100643973 554436586 /nfs/dbraw/zinc/43/65/86/554436586.db2.gz OMTSKYNMLPKDNE-PTGBLXJZSA-N 0 1 537.410 4.693 50 10 KJCAMN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCN(Cc3ccccc3)CC2)SC(=S)N1C1CCCCC1 ZINC000100713140 554454614 /nfs/dbraw/zinc/45/46/14/554454614.db2.gz VNBABIDIYFSUOV-CLCOLTQESA-N 0 1 545.734 4.551 50 10 KJCAMN C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000100761576 554467843 /nfs/dbraw/zinc/46/78/43/554467843.db2.gz IOMZKWXIPQNREB-VHAPMWFVSA-N 0 1 567.740 4.979 50 10 KJCAMN C[C@H](c1ccccc1)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000100761581 554467794 /nfs/dbraw/zinc/46/77/94/554467794.db2.gz IOMZKWXIPQNREB-YHECHFPNSA-N 0 1 567.740 4.979 50 10 KJCAMN Cc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(=O)n2c1 ZINC000100762022 554467833 /nfs/dbraw/zinc/46/78/33/554467833.db2.gz PRFSHCGPZHDTKI-ITYLOYPMSA-N 0 1 567.740 4.727 50 10 KJCAMN Cc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(=O)n2c1 ZINC000100762041 554467819 /nfs/dbraw/zinc/46/78/19/554467819.db2.gz MFUCFULBZSTMIY-OOAXWGSJSA-N 0 1 581.767 4.769 50 10 KJCAMN Cc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(=O)n2c1 ZINC000100762045 554467824 /nfs/dbraw/zinc/46/78/24/554467824.db2.gz DORXQFVKKLRDBD-BWAHOGKJSA-N 0 1 559.761 4.859 50 10 KJCAMN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12 ZINC000100770189 554471159 /nfs/dbraw/zinc/47/11/59/554471159.db2.gz LKPPCKDFBQBUBN-XHPQRKPJSA-N 0 1 567.740 4.727 50 10 KJCAMN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12 ZINC000100770237 554471013 /nfs/dbraw/zinc/47/10/13/554471013.db2.gz UELUGESVNPRRPC-NCELDCMTSA-N 0 1 559.761 4.859 50 10 KJCAMN CCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000100840325 554488461 /nfs/dbraw/zinc/48/84/61/554488461.db2.gz 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501.511 4.720 50 10 KJCAMN O=C1C[C@@H](N2C(=O)C(=Cc3c[nH]c4ccccc34)SC2=S)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000100972120 554544206 /nfs/dbraw/zinc/54/42/06/554544206.db2.gz CUJFPZITKYZMQP-IKNVNQONSA-N 0 1 501.511 4.720 50 10 KJCAMN O=C1NC(=O)C(=Cc2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)C(=O)N1 ZINC000101090275 554581683 /nfs/dbraw/zinc/58/16/83/554581683.db2.gz BZFJYLVJIAKHIK-UHFFFAOYSA-N 0 1 549.002 4.847 50 10 KJCAMN CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccco3)C(=S)N2CCCN2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000101216172 554682885 /nfs/dbraw/zinc/68/28/85/554682885.db2.gz FOABGTRZEQYHPE-SSEXGKCCSA-N 0 1 619.788 4.616 50 10 KJCAMN CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccco3)C(=S)N2CCCN2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000101216177 554682915 /nfs/dbraw/zinc/68/29/15/554682915.db2.gz FOABGTRZEQYHPE-PMERELPUSA-N 0 1 619.788 4.616 50 10 KJCAMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCCCOc1ccccc1 ZINC000101371595 554744410 /nfs/dbraw/zinc/74/44/10/554744410.db2.gz DSNFOOUPLWMXDG-QNGOZBTKSA-N 0 1 523.383 4.767 50 10 KJCAMN COc1ccc(N2CCN(CCCNC(=O)C3CCN(c4nc5ccccc5n4Cc4cccc(F)c4)CC3)CC2)cc1 ZINC000101557664 554797196 /nfs/dbraw/zinc/79/71/96/554797196.db2.gz AIKFXOHNSMFJKQ-UHFFFAOYSA-N 0 1 584.740 4.777 50 10 KJCAMN COc1ccc(N2CCN(CCCNC(=O)c3oc4c(c3C)-c3nn(Cc5ccc(C)cc5)cc3CC4)CC2)cc1 ZINC000101588642 554801665 /nfs/dbraw/zinc/80/16/65/554801665.db2.gz AZBVXMRPYDXMKF-UHFFFAOYSA-N 0 1 553.707 4.858 50 10 KJCAMN O=C(COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1Br)Nc1ccc(F)cc1 ZINC000101724763 554832724 /nfs/dbraw/zinc/83/27/24/554832724.db2.gz OACPAYNQXHOQBE-YBFXNURJSA-N 0 1 572.387 4.576 50 10 KJCAMN COC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=S)N(c4ccc(Br)cc4)C3=O)c2C)c(C)c1 ZINC000101738380 554833867 /nfs/dbraw/zinc/83/38/67/554833867.db2.gz QQKYLURKFVIYKV-BKUYFWCQSA-N 0 1 552.450 4.783 50 10 KJCAMN COc1ccc(N2C(=O)/C(=C\c3cn(CC(=O)Nc4ccc(Cl)cc4)c4ccccc34)C(=O)NC2=S)c(OC)c1 ZINC000101750813 554834964 /nfs/dbraw/zinc/83/49/64/554834964.db2.gz KYBSPCLZTCGKKA-XKZIYDEJSA-N 0 1 575.046 4.782 50 10 KJCAMN CCOc1cccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc(C(F)(F)F)cc3)C4=O)CC2)c1O ZINC000102158734 554890116 /nfs/dbraw/zinc/89/01/16/554890116.db2.gz AIXZLECBALPQQH-UHFFFAOYSA-N 0 1 539.554 4.928 50 10 KJCAMN O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1nonc1NC(=O)CSc1nc2cc(Cl)ccc2[nH]1 ZINC000102524856 554951637 /nfs/dbraw/zinc/95/16/37/554951637.db2.gz AGINGMNZYCIVGL-UHFFFAOYSA-N 0 1 549.425 4.591 50 10 KJCAMN COc1cc2c(cc1OC)CN(C(=O)[C@@H]1C[C@@H]([NH2+]Cc3cc(Cl)ccc3[O-])CN1C/C=C/c1ccccc1)CC2 ZINC000102713682 1066226805 /nfs/dbraw/zinc/22/68/05/1066226805.db2.gz BMBZNQRDTQYDNO-YOJVWZLJSA-N 0 1 562.110 4.894 50 10 KJCAMN C[N@@H+](Cc1cc(I)cc(I)c1[O-])C1(c2nnnn2-c2ccccc2)CCCCC1 ZINC000102735579 1066226857 /nfs/dbraw/zinc/22/68/57/1066226857.db2.gz SWNOKQRSRIDTCU-UHFFFAOYSA-N 0 1 615.257 4.869 50 10 KJCAMN COc1ccc(N2CCN(C(=O)c3ccc(Cn4c(=O)c5cc(Br)ccc5[nH]c4=S)cc3)CC2)cc1 ZINC000102753170 555045483 /nfs/dbraw/zinc/04/54/83/555045483.db2.gz NHTPFPOIURESBS-UHFFFAOYSA-N 0 1 565.493 4.841 50 10 KJCAMN COc1ccc(N2CCN(CCCNC(=O)CN3c4ccccc4S/C(=C\c4ccccc4)C3=O)CC2)cc1 ZINC000102763520 555054114 /nfs/dbraw/zinc/05/41/14/555054114.db2.gz KYAILTCUCPPFLA-IADYIPOJSA-N 0 1 542.705 4.504 50 10 KJCAMN COc1ccc(N2CCN(CCCNC(=O)CN3c4ccccc4S/C(=C\c4ccc(C)cc4)C3=O)CC2)cc1 ZINC000102764164 555054344 /nfs/dbraw/zinc/05/43/44/555054344.db2.gz JERFNTOCQKGWOG-SWKFRHMKSA-N 0 1 556.732 4.812 50 10 KJCAMN COc1ccc(N2CCN(CCCNC(=O)CN3C(=O)/C(=C/c4ccccc4F)Sc4ccccc43)CC2)cc1 ZINC000102766220 555055051 /nfs/dbraw/zinc/05/50/51/555055051.db2.gz MZIPXZTYFXIOMK-ANYBSYGZSA-N 0 1 560.695 4.643 50 10 KJCAMN COc1ccc(N2CCN(CCCNC(=O)[C@@H](C)[C@H]3Sc4ccccc4N(Cc4ccc(F)cc4)C3=O)CC2)cc1 ZINC000102768464 555056082 /nfs/dbraw/zinc/05/60/82/555056082.db2.gz ZBVWKKRXAXTKRP-YUDQIZAISA-N 0 1 576.738 4.806 50 10 KJCAMN COc1ccc(N2CCN(CCCNC(=O)[C@H](C)[C@H]3Sc4ccccc4N(Cc4ccc(F)cc4)C3=O)CC2)cc1 ZINC000102768466 555056062 /nfs/dbraw/zinc/05/60/62/555056062.db2.gz ZBVWKKRXAXTKRP-WVXBCFDCSA-N 0 1 576.738 4.806 50 10 KJCAMN COc1ccc(N2CCN(CCCNC(=O)[C@@H](C)[C@@H]3Sc4ccccc4N(Cc4ccc(F)cc4)C3=O)CC2)cc1 ZINC000102768468 555056169 /nfs/dbraw/zinc/05/61/69/555056169.db2.gz ZBVWKKRXAXTKRP-JHOBJCJYSA-N 0 1 576.738 4.806 50 10 KJCAMN COc1ccc(N2CCN(CCCNC(=O)[C@H](C)[C@@H]3Sc4ccccc4N(Cc4ccc(F)cc4)C3=O)CC2)cc1 ZINC000102768472 555056057 /nfs/dbraw/zinc/05/60/57/555056057.db2.gz ZBVWKKRXAXTKRP-DJUQAAIZSA-N 0 1 576.738 4.806 50 10 KJCAMN COc1ccc(N2CCN(CCCNC(=O)[C@@H](C)[C@H]3Sc4ccccc4N(Cc4ccccc4F)C3=O)CC2)cc1 ZINC000102768584 555056364 /nfs/dbraw/zinc/05/63/64/555056364.db2.gz NJYHCFZKPHJVGV-YUDQIZAISA-N 0 1 576.738 4.806 50 10 KJCAMN COc1ccc(N2CCN(CCCNC(=O)[C@H](C)[C@H]3Sc4ccccc4N(Cc4ccccc4F)C3=O)CC2)cc1 ZINC000102768586 555056289 /nfs/dbraw/zinc/05/62/89/555056289.db2.gz NJYHCFZKPHJVGV-WVXBCFDCSA-N 0 1 576.738 4.806 50 10 KJCAMN COc1ccc(N2CCN(CCCNC(=O)[C@@H](C)[C@@H]3Sc4ccccc4N(Cc4ccccc4F)C3=O)CC2)cc1 ZINC000102768590 555056375 /nfs/dbraw/zinc/05/63/75/555056375.db2.gz NJYHCFZKPHJVGV-JHOBJCJYSA-N 0 1 576.738 4.806 50 10 KJCAMN COc1ccc(N2CCN(CCCNC(=O)[C@H](C)[C@@H]3Sc4ccccc4N(Cc4ccccc4F)C3=O)CC2)cc1 ZINC000102768592 555056298 /nfs/dbraw/zinc/05/62/98/555056298.db2.gz NJYHCFZKPHJVGV-DJUQAAIZSA-N 0 1 576.738 4.806 50 10 KJCAMN O=C1CC(N2C(=O)C(=Cc3c[nH]c4ccccc34)SC2=S)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000102886845 555117590 /nfs/dbraw/zinc/11/75/90/555117590.db2.gz CUJFPZITKYZMQP-OGUWASHFSA-N 0 1 501.511 4.720 50 10 KJCAMN O=C1C[C@H](N2C(=O)C(=Cc3c[nH]c4ccccc34)SC2=S)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000102886845 555117587 /nfs/dbraw/zinc/11/75/87/555117587.db2.gz CUJFPZITKYZMQP-OGUWASHFSA-N 0 1 501.511 4.720 50 10 KJCAMN COc1cccc(CN2CCC(N(c3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(Cl)cc3)CC2)c1O ZINC000103255517 555345678 /nfs/dbraw/zinc/34/56/78/555345678.db2.gz HBCGLBCUBMFSKV-UHFFFAOYSA-N 0 1 531.030 4.643 50 10 KJCAMN COc1ccc(OCCn2cc(/C=C3/C(=O)NC(=S)N(c4ccc(OC)cc4)C3=O)c3ccccc32)cc1 ZINC000103748782 555467036 /nfs/dbraw/zinc/46/70/36/555467036.db2.gz JJVXELTXDSDXRK-UQQQWYQISA-N 0 1 527.602 4.569 50 10 KJCAMN CCOC(=O)c1sc(N=Cc2c(C)[nH]n(-c3ccc(Br)cc3)c2=O)c(C(=O)OCC)c1C ZINC000103864678 571367958 /nfs/dbraw/zinc/36/79/58/571367958.db2.gz QHEVPYFPSHLKEX-WJDWOHSUSA-N 0 1 520.405 4.891 50 10 KJCAMN Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1C=C1C(=O)N(c2cccc(Cl)c2)N=C1C ZINC000103872557 571368294 /nfs/dbraw/zinc/36/82/94/571368294.db2.gz JXCFCHGGZYGDRK-YBFXNURJSA-N 0 1 518.742 4.950 50 10 KJCAMN Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1C=C1C(=O)N(c2ccc(Cl)cc2)N=C1C ZINC000103997009 571371000 /nfs/dbraw/zinc/37/10/00/571371000.db2.gz KBFCSMFRBRJCAW-WOJGMQOQSA-N 0 1 518.742 4.950 50 10 KJCAMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc(Br)c1O ZINC000104024801 571371339 /nfs/dbraw/zinc/37/13/39/571371339.db2.gz QALFRLNHALNJDD-VZUCSPMQSA-N 0 1 516.200 4.692 50 10 KJCAMN [O-]c1c(I)cc(I)cc1CN1CC[N@H+]2CCC[C@@H]2[C@@H]1C1CCCCC1 ZINC000106917153 1066405441 /nfs/dbraw/zinc/40/54/41/1066405441.db2.gz IPBVJTRJZHRMMT-MOPGFXCFSA-N 0 1 566.265 4.830 50 10 KJCAMN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3O)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000137905062 571450863 /nfs/dbraw/zinc/45/08/63/571450863.db2.gz XERODKWCMJLGTL-QKNQBKEWSA-N 0 1 500.294 4.658 50 10 KJCAMN O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3O)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000137905188 571450879 /nfs/dbraw/zinc/45/08/79/571450879.db2.gz XERODKWCMJLGTL-IRFCIJBXSA-N 0 1 500.294 4.658 50 10 KJCAMN COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2CCCN2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000150396085 571476262 /nfs/dbraw/zinc/47/62/62/571476262.db2.gz RFTTWMLFWQRZMO-GDLZYMKVSA-N 0 1 652.217 4.909 50 10 KJCAMN COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2CCCN2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000150396088 571476293 /nfs/dbraw/zinc/47/62/93/571476293.db2.gz RFTTWMLFWQRZMO-LJAQVGFWSA-N 0 1 652.217 4.909 50 10 KJCAMN COc1ccc(N2CCN(CCCNC(=O)c3cc(-c4cccnc4)nc4ccc(S(=O)(=O)N5CCC(C)CC5)cc43)CC2)cc1 ZINC000150446837 571501144 /nfs/dbraw/zinc/50/11/44/571501144.db2.gz MSIYXRRUNZOTSZ-UHFFFAOYSA-N 0 1 642.826 4.668 50 10 KJCAMN COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(Cc4nc5ccccc5n4-c4ccc(F)cc4)C3)CC2)cc1 ZINC000248131397 572254702 /nfs/dbraw/zinc/25/47/02/572254702.db2.gz KVYXHQQTNGSPNS-HSZRJFAPSA-N 0 1 527.644 4.734 50 10 KJCAMN COc1ccc(N2CCN(C(=O)[C@H]3CCCN(Cc4nc5ccccc5n4-c4ccc(F)cc4)C3)CC2)cc1 ZINC000248131398 572254695 /nfs/dbraw/zinc/25/46/95/572254695.db2.gz KVYXHQQTNGSPNS-QHCPKHFHSA-N 0 1 527.644 4.734 50 10 KJCAMN COc1ccc(Cn2c(CN3CCC[C@@H](C(=O)N4CCN(c5ccc(OC)cc5)CC4)C3)nc3ccccc32)cc1 ZINC000248139482 572255117 /nfs/dbraw/zinc/25/51/17/572255117.db2.gz PCNUCSAGLKYAHF-AREMUKBSSA-N 0 1 553.707 4.663 50 10 KJCAMN COc1ccc(Cn2c(C[N@H+]3CCC[C@@H](C(=O)N4CCN(c5ccc(OC)cc5)CC4)C3)nc3ccccc32)cc1 ZINC000248139482 572255116 /nfs/dbraw/zinc/25/51/16/572255116.db2.gz PCNUCSAGLKYAHF-AREMUKBSSA-N 0 1 553.707 4.663 50 10 KJCAMN COc1ccc(Cn2c(CN3CCC[C@H](C(=O)N4CCN(c5ccc(OC)cc5)CC4)C3)nc3ccccc32)cc1 ZINC000248139488 572255079 /nfs/dbraw/zinc/25/50/79/572255079.db2.gz PCNUCSAGLKYAHF-SANMLTNESA-N 0 1 553.707 4.663 50 10 KJCAMN COc1ccc(Cn2c(C[N@H+]3CCC[C@H](C(=O)N4CCN(c5ccc(OC)cc5)CC4)C3)nc3ccccc32)cc1 ZINC000248139488 572255077 /nfs/dbraw/zinc/25/50/77/572255077.db2.gz PCNUCSAGLKYAHF-SANMLTNESA-N 0 1 553.707 4.663 50 10 KJCAMN Cc1c2cc(Cl)c([O-])c(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2oc(=O)c1Cc1ccccc1 ZINC000524729662 1066212623 /nfs/dbraw/zinc/21/26/23/1066212623.db2.gz CSMZVLWNIYVCRA-UXHICEINSA-N 0 1 502.998 4.832 50 10 KJCAMN COCC[N@H+](Cc1c([O-])ccc2cc(-c3ccc(OC)cc3)c(=O)oc21)C[C@@H]1CCCN2CCCC[C@H]12 ZINC000524730433 1066213804 /nfs/dbraw/zinc/21/38/04/1066213804.db2.gz IYVMPFMFBOARDP-WNCULLNHSA-N 0 1 506.643 4.887 50 10 KJCAMN COCC[N@@H+](Cc1c([O-])ccc2cc(-c3ccc(OC)cc3)c(=O)oc21)C[C@@H]1CCCN2CCCC[C@H]12 ZINC000524730433 1066213795 /nfs/dbraw/zinc/21/37/95/1066213795.db2.gz IYVMPFMFBOARDP-WNCULLNHSA-N 0 1 506.643 4.887 50 10 KJCAMN COC(=O)Cc1c(-c2ccc3c(c2)OCCO3)oc2c1c1oc(-c3ccccc3)cc(O)c-1c(=O)c2O ZINC000604404240 1066498246 /nfs/dbraw/zinc/49/82/46/1066498246.db2.gz ADJYWSIZBJPWPT-UHFFFAOYSA-N 0 1 500.459 4.771 50 10 KJCAMN [O-]c1c(I)cc(I)cc1CN1CC[N@H+]2CCC[C@H]2[C@@H]1C1CCCCC1 ZINC000826647469 1066504851 /nfs/dbraw/zinc/50/48/51/1066504851.db2.gz IPBVJTRJZHRMMT-OALUTQOASA-N 0 1 566.265 4.830 50 10 KJCAMN [O-]c1c(I)cc(I)cc1CN1CC[N@H+]2CCC[C@H]2[C@H]1C1CCCCC1 ZINC000826647486 1066504716 /nfs/dbraw/zinc/50/47/16/1066504716.db2.gz IPBVJTRJZHRMMT-RBUKOAKNSA-N 0 1 566.265 4.830 50 10 KJCAMN [O-]c1c(I)cc(I)cc1CN1CC[N@H+]2CCC[C@@H]2[C@H]1C1CCCCC1 ZINC000826647490 1066504912 /nfs/dbraw/zinc/50/49/12/1066504912.db2.gz IPBVJTRJZHRMMT-RTBURBONSA-N 0 1 566.265 4.830 50 10 KJCAMN