smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCc1cc([C@H]2CC[C@H]3[C@@H](O)C[C@@H](c4cc(O)c(O)c(OC)c4)O[C@H]3C2)ccc1O ZINC000085596406 291581703 /nfs/dbraw/zinc/58/17/03/291581703.db2.gz GDWFCGRMBXPDDP-YPRGCLDVSA-N 0 0 456.579 5.320 1 10 biogenic,in-vitro JKCFRN CC[C@H](CC[C@H](CC(=O)C[C@H](O)CCc1ccc(O)c(O)c1)c1ccc(O)c(OC)c1)CC(C)C ZINC000085626260 291584241 /nfs/dbraw/zinc/58/42/41/291584241.db2.gz CLKDHIMIVSETEX-KIFXHHALSA-N 0 0 486.649 6.091 1 10 biogenic,in-vitro JKCFRN COC(=O)c1c2c3c(oc2c(C/C=C(\C)CCC=C(C)C)c(O)c1O)-c1ccc(O)cc1OC3 ZINC000085996577 560062887 /nfs/dbraw/zinc/06/28/87/560062887.db2.gz HEOXCFPTWPWVSG-OVCLIPMQSA-N 0 0 464.514 6.131 1 10 biogenic,in-vitro JKCFRN CCO[C@@H]1Cc2cccc(c2)Oc2c(O)cccc2CCc2ccc(cc2)Oc2cc1cc(O)c2O ZINC000014587006 560222553 /nfs/dbraw/zinc/22/25/53/560222553.db2.gz SXTGHJPQOPMJBE-HHHXNRCGSA-N 0 0 484.548 6.807 1 10 biogenic,in-vitro JKCFRN COc1cccc(/C=C2/N=C(c3ccccc3)N(n3c(=O)c4ccccc4nc3-c3ccccc3)C2=O)c1 ZINC000001635964 562922035 /nfs/dbraw/zinc/92/20/35/562922035.db2.gz NBXDARPXNDBAMG-NHFJDJAPSA-N 0 0 498.542 5.038 1 10 JKCFRN Oc1c(O)c(Cc2ccccc2)c(Cc2ccccc2)c(Cc2ccccc2)c1Cc1ccccc1 ZINC000001639111 562922112 /nfs/dbraw/zinc/92/21/12/562922112.db2.gz DYGWEKPMLQKYLH-UHFFFAOYSA-N 0 0 470.612 7.461 1 10 JKCFRN CS[C@@]12c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3CC(C)(C)CN1C(=O)[C@H]2Oc1ccccc1 ZINC000001862073 562923838 /nfs/dbraw/zinc/92/38/38/562923838.db2.gz JOQMPQQBTPGPFD-ZEQKJWHPSA-N 0 0 477.586 5.082 1 10 JKCFRN CN(C)c1ccc(/C=C2\N=C(c3ccccc3)N(c3nc4c(cc(Cl)cc4Cl)s3)C2=O)cc1 ZINC000001864556 562923907 /nfs/dbraw/zinc/92/39/07/562923907.db2.gz UDTSWQOKFUZJFX-NDENLUEZSA-N 0 0 493.419 6.504 1 10 JKCFRN CCC(=Cc1sc2ccccc2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccccc2N1CC ZINC000001951385 562924284 /nfs/dbraw/zinc/92/42/84/562924284.db2.gz RIKHTDVGJCDFHA-UHFFFAOYSA-O 0 0 487.692 5.734 1 10 JKCFRN CCOC(=O)N1CCc2c(sc(NCc3cccc(F)c3)c2C(=O)Nc2ccc(OC)cc2)C1 ZINC000002909694 562926092 /nfs/dbraw/zinc/92/60/92/562926092.db2.gz OCWRZZSHJNPBKR-UHFFFAOYSA-N 0 0 483.565 5.275 1 10 JKCFRN CCOc1cccc([C@@H]2C=C(c3ccc4c(c3)OCO4)N[C@@H](c3ccc(Cl)cc3)N2)c1O ZINC000002934305 562926122 /nfs/dbraw/zinc/92/61/22/562926122.db2.gz POKXUTGIOFTUBF-NBGIEHNGSA-N 0 0 450.922 5.147 1 10 JKCFRN Cc1ccc([C@H]2NC(c3ccc4c(c3)OCO4)=C[C@@H](c3cc(Br)ccc3O)N2)cc1 ZINC000002933906 562926170 /nfs/dbraw/zinc/92/61/70/562926170.db2.gz LTFYIDNLJLRFPM-RDPSFJRHSA-N 0 0 465.347 5.166 1 10 JKCFRN Oc1ccc(Cl)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(C(F)(F)F)cc2)N1 ZINC000002935652 562926226 /nfs/dbraw/zinc/92/62/26/562926226.db2.gz PWJXIDWHNKJAMM-XXBNENTESA-N 0 0 474.866 5.767 1 10 JKCFRN CCCCCC[C@@]1(C)NC(c2ccc3c(c2)OCO3)=C[C@H](c2cc(Br)ccc2O)N1 ZINC000002935197 562926234 /nfs/dbraw/zinc/92/62/34/562926234.db2.gz DQXXXVXOKIJOAB-YKSBVNFPSA-N 0 0 473.411 5.845 1 10 JKCFRN Nc1nc(Cl)c(/N=N/c2ccc(Cl)cc2)c(NC[C@@]2(CO)CC[C@@H](CCc3ccccc3)C2)n1 ZINC000006018550 562936410 /nfs/dbraw/zinc/93/64/10/562936410.db2.gz FGBCMWFHUAMCNL-LEWOGWGQSA-N 0 0 499.446 6.605 1 10 JKCFRN COc1cccc(C(=O)N[C@@H](c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2O)c1 ZINC000006427086 562937195 /nfs/dbraw/zinc/93/71/95/562937195.db2.gz SAFJDSNNTHRFSY-NRFANRHFSA-N 0 0 487.770 6.429 1 10 JKCFRN Cn1c2c3ccccc3nc-2c(-c2c3nc4ccccc4c-3n(C)c3ccccc32)c2ccccc21 ZINC000013377779 562962128 /nfs/dbraw/zinc/96/21/28/562962128.db2.gz GPXBTNAIIIXHOX-UHFFFAOYSA-N 0 0 462.556 7.643 1 10 JKCFRN Cc1ccccc1C(=O)Oc1cccc2c1C(=O)c1cccc(OC(=O)c3ccccc3C)c1C2=O ZINC000013558881 562974516 /nfs/dbraw/zinc/97/45/16/562974516.db2.gz UAMWVGCIUOHWPD-UHFFFAOYSA-N 0 0 476.484 5.517 1 10 JKCFRN COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]4CC(=O)c5c(C=O)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@H]2C1 ZINC000013916080 563004660 /nfs/dbraw/zinc/00/46/60/563004660.db2.gz CRDQMRNVBQGOTH-XITCEVHJSA-N 0 0 496.644 5.957 1 10 JKCFRN COc1ccc([C@H]2COc3cc4c(c(O)c3C2=O)C=C[C@](C)(CCC=C(C)C)O4)c(O)c1O ZINC000014559508 563005925 /nfs/dbraw/zinc/00/59/25/563005925.db2.gz BFGWTNSLVFLZPM-QUGAMOGWSA-N 0 0 452.503 5.082 1 10 JKCFRN Oc1ccc2c(c1O)Oc1cccc(c1)CCc1cc(O)c(O)c(c1)Oc1ccc(cc1)CC2 ZINC000014587021 563005930 /nfs/dbraw/zinc/00/59/30/563005930.db2.gz NCHXANMHUQGJGW-UHFFFAOYSA-N 0 0 456.494 5.977 1 10 JKCFRN COc1ccc([C@H]2COc3c4c(cc(O)c3C2=O)O[C@](C)(CCC=C(C)C)C=C4)c(O)c1O ZINC000015122163 563011166 /nfs/dbraw/zinc/01/11/66/563011166.db2.gz UHIRAJMFBJREAS-WGDIFIGCSA-N 0 0 452.503 5.082 1 10 JKCFRN CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026841900 563036773 /nfs/dbraw/zinc/03/67/73/563036773.db2.gz XLFPAGZDCCPGNW-UHFFFAOYSA-N 0 0 464.547 5.972 1 10 JKCFRN CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)c(OC)c1 ZINC000026845020 563037021 /nfs/dbraw/zinc/03/70/21/563037021.db2.gz IMWSLXHEWYYRMA-UHFFFAOYSA-N 0 0 494.573 5.980 1 10 JKCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(Br)cccc21 ZINC000026844062 563037049 /nfs/dbraw/zinc/03/70/49/563037049.db2.gz ODNOWOQJSNCNPJ-UHFFFAOYSA-N 0 0 472.364 5.274 1 10 JKCFRN Nc1ccc(O[C@H](CCC(=O)C2CCN(c3ccc(F)cc3)CC2)c2ccc(F)cc2)cc1 ZINC000027629242 563047502 /nfs/dbraw/zinc/04/75/02/563047502.db2.gz PNHURRRAFAMIEL-HHHXNRCGSA-N 0 0 450.529 5.933 1 10 JKCFRN CC1(C)C[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C(=O)C1=O ZINC000027656581 563049219 /nfs/dbraw/zinc/04/92/19/563049219.db2.gz VPDIBJPZUOSJAQ-ZNRORYMMSA-N 0 0 470.694 5.499 1 10 JKCFRN CC(C)c1cccc(C(C)C)c1NC(=S)[C@H]1c2ccccc2COc2ccc(Br)cc21 ZINC000027890093 563052890 /nfs/dbraw/zinc/05/28/90/563052890.db2.gz WQWQAAVFACNXIO-VWLOTQADSA-N 0 0 494.498 8.160 1 10 JKCFRN Clc1ccc([C@@]2(Cn3ccnc3)OC[C@H](COc3ccc(N4CCCCC4)cc3)O2)c(Cl)c1 ZINC000028568608 563070153 /nfs/dbraw/zinc/07/01/53/563070153.db2.gz HTACOOJQQCGHSS-DHLKQENFSA-N 0 0 488.415 5.528 1 10 JKCFRN CC(C)(C)OC(=O)NCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000028642475 563073036 /nfs/dbraw/zinc/07/30/36/563073036.db2.gz MKGPVEKZHFOBNH-UHFFFAOYSA-N 0 0 460.574 5.688 1 10 JKCFRN CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)N1CCc2cc(O)c(O)cc2[C@@H]1C ZINC000028651383 563073978 /nfs/dbraw/zinc/07/39/78/563073978.db2.gz CPUDPGFVPOFHSC-VRAAFAAXSA-N 0 0 489.700 8.021 1 10 JKCFRN COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000028653338 563074219 /nfs/dbraw/zinc/07/42/19/563074219.db2.gz DXDKBRIBFRBWFH-HSZRJFAPSA-N 0 0 460.603 5.323 1 10 JKCFRN COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@H]1c1c(Cl)cccc1Cl ZINC000028653380 563074221 /nfs/dbraw/zinc/07/42/21/563074221.db2.gz FIUZVDREGCVCRT-FQEVSTJZSA-N 0 0 486.424 6.564 1 10 JKCFRN COc1cc([C@@H]2CC(c3ccc(O)c(C)c3)=NN2C(=S)Nc2ccccc2C)cc(OC)c1OC ZINC000028653278 563074254 /nfs/dbraw/zinc/07/42/54/563074254.db2.gz HOLSGPDPIUSDOB-QFIPXVFZSA-N 0 0 491.613 5.583 1 10 JKCFRN Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000028822624 563081202 /nfs/dbraw/zinc/08/12/02/563081202.db2.gz NLUGWLBONFQXDR-UHFFFAOYSA-N 0 0 452.963 5.333 1 10 JKCFRN CCCc1cc2c(cc1C)[C@]1(NN=C(c3ccc(OC)cc3)S1)C(=O)N2Cc1ccccc1 ZINC000028824777 563082012 /nfs/dbraw/zinc/08/20/12/563082012.db2.gz ZAMIHOYHZXTQJV-HHHXNRCGSA-N 0 0 457.599 5.354 1 10 JKCFRN c1ccc2[nH]c(-c3ccc(N4CCN(c5ccc(-c6nc7ccccc7[nH]6)cc5)CC4)cc3)nc2c1 ZINC000028972452 563089777 /nfs/dbraw/zinc/08/97/77/563089777.db2.gz CZHWOCZYIQOFJG-UHFFFAOYSA-N 0 0 470.580 6.100 1 10 JKCFRN COc1ccc(N(C)C/C=C2\c3nc4ccccc4cc3C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000029057325 563093645 /nfs/dbraw/zinc/09/36/45/563093645.db2.gz GWJZMJNMANDUGN-MFKUBSTISA-N 0 0 455.945 6.035 1 10 JKCFRN C[C@@H]1N=C(c2ccccc2Cl)c2c(NN=C3C(=O)C=Cc4ccccc43)cccc2NC1=O ZINC000029125564 563094821 /nfs/dbraw/zinc/09/48/21/563094821.db2.gz YCEWTYYXCGJDPL-MXUFBXLUSA-N 0 0 454.917 6.792 1 10 JKCFRN C[C@H]1N=C(c2ccccc2Cl)c2c(NN=C3C(=O)C=Cc4ccccc43)cccc2NC1=O ZINC000029125565 563094848 /nfs/dbraw/zinc/09/48/48/563094848.db2.gz YCEWTYYXCGJDPL-HHTGOCALSA-N 0 0 454.917 6.792 1 10 JKCFRN CCCn1c2ccc(C(=O)c3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000029126016 563095000 /nfs/dbraw/zinc/09/50/00/563095000.db2.gz XYZVQODTYVBYAJ-UHFFFAOYSA-N 0 0 480.593 5.240 1 10 JKCFRN CN(C)c1ccc(/C=C/c2ccnc3c2ccc2c(/C=C/c4ccc(N(C)C)cc4)ccnc23)cc1 ZINC000036381200 563127694 /nfs/dbraw/zinc/12/76/94/563127694.db2.gz VDFZNULLHNZALZ-YDWXAUTNSA-N 0 0 470.620 7.256 1 10 JKCFRN CCCCCCNC(=O)CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC1=S ZINC000040393605 563138527 /nfs/dbraw/zinc/13/85/27/563138527.db2.gz KZTHUEWLHOKHDY-UYRXBGFRSA-N 0 0 463.024 5.498 1 10 JKCFRN CCOC(=O)[C@@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(C)cc2)cc1 ZINC000040394220 563138608 /nfs/dbraw/zinc/13/86/08/563138608.db2.gz LLDMVONPUCWKNG-FEHYVKGCSA-N 0 0 470.573 5.929 1 10 JKCFRN CCOC(=O)[C@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccccc2)cc1 ZINC000040405216 563139938 /nfs/dbraw/zinc/13/99/38/563139938.db2.gz ZUDRZARDCNDWOW-CSVRKRCMSA-N 0 0 456.546 5.620 1 10 JKCFRN Cc1ccc([C@H](NC(=O)CN(C)Cc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040899980 563154593 /nfs/dbraw/zinc/15/45/93/563154593.db2.gz KPASRVKEDGDSOQ-VWLOTQADSA-N 0 0 459.977 5.240 1 10 JKCFRN CCCCNC(=O)[C@]1(CC)OC(=O)c2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C1CCCCC1 ZINC000040915003 563155383 /nfs/dbraw/zinc/15/53/83/563155383.db2.gz OQXGMHIZEGXLLC-SSEXGKCCSA-N 0 0 499.611 5.165 1 10 JKCFRN O=C(COc1ccccc1)N[C@H](c1cc(Cl)c2cccnc2c1O)c1ccccc1C(F)(F)F ZINC000040933599 563156965 /nfs/dbraw/zinc/15/69/65/563156965.db2.gz VBSRQSPMXGMAKT-QFIPXVFZSA-N 0 0 486.877 5.897 1 10 JKCFRN Cc1c(C(=O)c2ccc(Cl)c(C)c2)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000040950343 563159410 /nfs/dbraw/zinc/15/94/10/563159410.db2.gz MACADHNVLDEWFB-UHFFFAOYSA-N 0 0 499.419 5.946 1 10 JKCFRN O=C1c2c(c(Cl)c(Cl)c(Cl)c2Cl)C(=O)N1c1cccc(CCc2ccc(O)c(O)c2)c1 ZINC000045299596 563185397 /nfs/dbraw/zinc/18/53/97/563185397.db2.gz SYQXCJLRSLJMRQ-UHFFFAOYSA-N 0 0 497.161 6.297 1 10 JKCFRN COc1ccc(-c2c(-c3ccc(O)c(O)c3)cn3c2-c2cc(OC)c(OC)cc2CC3)cc1OC ZINC000045300224 563185452 /nfs/dbraw/zinc/18/54/52/563185452.db2.gz OXMAEXTXEPOJKZ-UHFFFAOYSA-N 0 0 473.525 5.491 1 10 JKCFRN COc1ccc(N2CCN(c3nc(N)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1 ZINC000045338793 563190907 /nfs/dbraw/zinc/19/09/07/563190907.db2.gz GDEWOODTVBOLDT-UHFFFAOYSA-N 0 0 474.653 5.522 1 10 JKCFRN COc1cc(Br)ccc1/C=C1\SC(=S)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000045495767 563195626 /nfs/dbraw/zinc/19/56/26/563195626.db2.gz GVKJEVAZGIWNPS-CHHVJCJISA-N 0 0 474.323 5.882 1 10 JKCFRN CCCn1c2ccc([C@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3 ZINC000049036728 563199009 /nfs/dbraw/zinc/19/90/09/563199009.db2.gz UUBXBQZHBPECIP-HSZRJFAPSA-N 0 0 454.574 5.189 1 10 JKCFRN CC(C)Cn1c2ccc([C@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000049045645 563199351 /nfs/dbraw/zinc/19/93/51/563199351.db2.gz VHQCXUVWFNWJBR-XMMPIXPASA-N 0 0 468.601 5.435 1 10 JKCFRN CCCCn1c2ccc([C@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3 ZINC000049047299 563199504 /nfs/dbraw/zinc/19/95/04/563199504.db2.gz NBZQJLYIHAVGNE-XMMPIXPASA-N 0 0 468.601 5.579 1 10 JKCFRN Cc1ccc(N=Nc2ccc(N3C(=O)[C@H]4[C@@H](C3=O)C3c5ccccc5C4c4ccccc43)cc2)cc1 ZINC000049116515 563202911 /nfs/dbraw/zinc/20/29/11/563202911.db2.gz VKROFTSSNDRLLK-IQPHHFOLSA-N 0 0 469.544 6.807 1 10 JKCFRN COc1ccc(N2CCN(c3nc(CO)cc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1 ZINC000053184472 563205138 /nfs/dbraw/zinc/20/51/38/563205138.db2.gz FLBXIJDIUDDQJW-UHFFFAOYSA-N 0 0 489.664 5.432 1 10 JKCFRN COc1ccc(N2CCN(c3nccc(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1 ZINC000053199537 563205184 /nfs/dbraw/zinc/20/51/84/563205184.db2.gz IKMIBOYNXZGHRL-UHFFFAOYSA-N 0 0 459.638 5.940 1 10 JKCFRN COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OC)n3)CC2(C)C)cc1 ZINC000053298013 563205746 /nfs/dbraw/zinc/20/57/46/563205746.db2.gz YRDXHFNSUHXCNJ-UHFFFAOYSA-N 0 0 489.664 5.949 1 10 JKCFRN CCCCCc1cc([C@@H]2CC[C@H]3[C@@H](O)[C@@H]4C=Cc5c(cc(O)c(O)c5OC)[C@H]4O[C@H]3C2)ccc1O ZINC000085596396 291581723 /nfs/dbraw/zinc/58/17/23/291581723.db2.gz NTAQCGPDJIRCNZ-KTJWPRBFSA-N 0 0 480.601 5.572 1 10 biogenic,in-vitro JKCFRN CC(C)=CCC/C(C)=C/C[C@]1(O)C(=O)c2cc(O)c(C)c(O)c2C(=O)[C@@]1(Cl)CC=C(C)C ZINC000013369365 560215082 /nfs/dbraw/zinc/21/50/82/560215082.db2.gz VGHMRYUOZDKQTD-MQJFUQSSSA-N 0 0 460.998 5.933 1 10 in-vitro JKCFRN COc1cc(C=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c2ccccc2c1OC ZINC000001611751 562921617 /nfs/dbraw/zinc/92/16/17/562921617.db2.gz SJDWDKDOVMYBAH-UHFFFAOYSA-N 0 0 452.598 6.578 1 10 JKCFRN CS[C@@]12c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3CC(C)(C)CN1C(=O)[C@@H]2Oc1ccccc1 ZINC000001862071 562923735 /nfs/dbraw/zinc/92/37/35/562923735.db2.gz JOQMPQQBTPGPFD-JYFHCDHNSA-N 0 0 477.586 5.082 1 10 JKCFRN COc1cc(C(=O)N[C@@H](c2cccs2)c2cc(Cl)c3cccnc3c2O)cc(OC)c1OC ZINC000002921339 562926085 /nfs/dbraw/zinc/92/60/85/562926085.db2.gz WMTYWJIGBXDKFR-HXUWFJFHSA-N 0 0 484.961 5.201 1 10 JKCFRN Cc1ccc([C@H]2NC(c3ccc4c(c3)OCO4)=C[C@H](c3cc(Br)ccc3O)N2)cc1 ZINC000002933904 562926135 /nfs/dbraw/zinc/92/61/35/562926135.db2.gz LTFYIDNLJLRFPM-YKSBVNFPSA-N 0 0 465.347 5.166 1 10 JKCFRN CCOc1cccc([C@@H]2C=C(c3ccc4c(c3)OCO4)N[C@H](c3ccc(Cl)cc3)N2)c1O ZINC000002934309 562926168 /nfs/dbraw/zinc/92/61/68/562926168.db2.gz POKXUTGIOFTUBF-CPJSRVTESA-N 0 0 450.922 5.147 1 10 JKCFRN Oc1ccc(Cl)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(Br)cc2)N1 ZINC000002934346 562926223 /nfs/dbraw/zinc/92/62/23/562926223.db2.gz ZPPLRLHTNMGBSS-XXBNENTESA-N 0 0 485.765 5.511 1 10 JKCFRN CN(C)c1ccc(-c2nc3cc(NC(=O)c4ccc(I)cc4)ccc3o2)cc1 ZINC000004428203 562933438 /nfs/dbraw/zinc/93/34/38/562933438.db2.gz OFIYMTYAPKCRIA-UHFFFAOYSA-N 0 0 483.309 5.418 1 10 JKCFRN CN(C)c1ccc([C@@H]2SCC(=O)N2c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)cc1 ZINC000005582031 562934340 /nfs/dbraw/zinc/93/43/40/562934340.db2.gz IKTODYNLMXEQOO-QHCPKHFHSA-N 0 0 459.398 6.630 1 10 JKCFRN Nc1nc(Cl)c(/N=N/c2ccc(Cl)cc2)c(NC[C@]2(CO)CC[C@H](CCc3ccccc3)C2)n1 ZINC000006018560 562936367 /nfs/dbraw/zinc/93/63/67/562936367.db2.gz FGBCMWFHUAMCNL-DZDUMCBXSA-N 0 0 499.446 6.605 1 10 JKCFRN COc1cc(/C=C2\N=C(c3ccccc3)N(c3nc4cc(C)c(C)cc4s3)C2=O)ccc1O ZINC000006019470 562936448 /nfs/dbraw/zinc/93/64/48/562936448.db2.gz UEJIZWXALABPCL-MOSHPQCFSA-N 0 0 455.539 5.462 1 10 JKCFRN COC(=O)c1cccc(-c2ccc(NCc3cncn3Cc3ccc(N)cc3)cc2-c2ccccc2)c1 ZINC000013471854 562965700 /nfs/dbraw/zinc/96/57/00/562965700.db2.gz DSJFCKLBBJUVIN-UHFFFAOYSA-N 0 0 488.591 6.246 1 10 JKCFRN CC1(CCCCn2ncc3ccccc32)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1 ZINC000013755461 562988560 /nfs/dbraw/zinc/98/85/60/562988560.db2.gz HZEGFDPXZGXAJK-UHFFFAOYSA-N 0 0 492.623 7.016 1 10 JKCFRN Oc1ccc(CCc2cccc(O)c2O)cc1Oc1ccc(CCc2cccc(O)c2O)cc1 ZINC000014649968 563006172 /nfs/dbraw/zinc/00/61/72/563006172.db2.gz YKQVXJRNXCNWPK-UHFFFAOYSA-N 0 0 458.510 5.577 1 10 JKCFRN CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026837661 563036667 /nfs/dbraw/zinc/03/66/67/563036667.db2.gz YATPAAKZLGAPEK-UHFFFAOYSA-N 0 0 450.520 5.582 1 10 JKCFRN CCS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3c(C)c(C)ccc32)c(OC)c1 ZINC000026843805 563037008 /nfs/dbraw/zinc/03/70/08/563037008.db2.gz RZEXTFWOQZAPHI-UHFFFAOYSA-N 0 0 480.546 5.427 1 10 JKCFRN CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)c(OC)c1 ZINC000026935433 563037434 /nfs/dbraw/zinc/03/74/34/563037434.db2.gz JWTSTBXPBZXXDX-UHFFFAOYSA-N 0 0 480.546 5.590 1 10 JKCFRN CC[C@H]1CCCN(c2ccc(C3=C[C@@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 ZINC000027436559 563044233 /nfs/dbraw/zinc/04/42/33/563044233.db2.gz DLWOXMGOAOFZST-JCOAXYOVSA-N 0 0 451.610 6.792 1 10 JKCFRN CC(C)CCNc1ccc(C(=O)c2ccccc2)c2c1OCC(c1ccccc1)(c1ccccc1)N2 ZINC000027556118 563046401 /nfs/dbraw/zinc/04/64/01/563046401.db2.gz RKDZJQOPUGBFBI-UHFFFAOYSA-N 0 0 476.620 7.124 1 10 JKCFRN CC1(CCCCCCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O ZINC000028471752 563065460 /nfs/dbraw/zinc/06/54/60/563065460.db2.gz KTPYDYSZADMEGK-UHFFFAOYSA-N 0 0 495.450 7.488 1 10 JKCFRN COc1cc([C@@H]2CC(c3c(O)ccc4ccccc43)=NN2c2ccccc2)cc(OC)c1OC ZINC000028527313 563068105 /nfs/dbraw/zinc/06/81/05/563068105.db2.gz GXQCCCASGJMQNQ-QHCPKHFHSA-N 0 0 454.526 5.927 1 10 JKCFRN COC(=O)c1c2c(oc3c2C(=O)c2ccccc2C3=O)c2ccccc2c1OCc1ccc(OC)cc1 ZINC000028569240 563070365 /nfs/dbraw/zinc/07/03/65/563070365.db2.gz GITUVDOZXIUQEE-UHFFFAOYSA-N 0 0 492.483 5.736 1 10 JKCFRN CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)N1CCc2cc(O)c(O)cc2[C@@H]1C ZINC000028651352 563073942 /nfs/dbraw/zinc/07/39/42/563073942.db2.gz MGAWPEBAJLQAEJ-ZBQLEVTHSA-N 0 0 465.678 7.689 1 10 JKCFRN COc1cc2c(/C=C3/C(=O)Nc4cccc(Cl)c43)c(Cl)n(Cc3ccc(Cl)cc3)c2cc1C ZINC000028655923 563074309 /nfs/dbraw/zinc/07/43/09/563074309.db2.gz BIDFFADORGNONY-YBFXNURJSA-N 0 0 497.809 7.460 1 10 JKCFRN Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1ccc(C(N)=O)cc1 ZINC000028822625 563081241 /nfs/dbraw/zinc/08/12/41/563081241.db2.gz YUPSRBGKEVLEET-UHFFFAOYSA-N 0 0 497.339 6.171 1 10 JKCFRN Cc1ccc(C(=O)NC2=NC(=O)/C(=C/c3ccc(-c4ccc(-c5csnn5)cc4)o3)S2)cc1 ZINC000028888625 563085086 /nfs/dbraw/zinc/08/50/86/563085086.db2.gz PVNSYGHWTBVROS-MTJSOVHGSA-N 0 0 472.551 5.174 1 10 JKCFRN CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@@H]2N(C)c1ccc(OC)c2ccccc21 ZINC000029052919 563093166 /nfs/dbraw/zinc/09/31/66/563093166.db2.gz CIGDMCHLABXMIY-NDEPHWFRSA-N 0 0 480.652 7.558 1 10 JKCFRN Oc1cc2c(cc1O)[C@H](Cc1ccccc1)N(C(=S)NCCc1ccc(Cl)cc1)CC2 ZINC000029132103 563097315 /nfs/dbraw/zinc/09/73/15/563097315.db2.gz KNEYEYDCQVHSMA-QFIPXVFZSA-N 0 0 453.007 5.010 1 10 JKCFRN CNc1cc(NC(=O)OC)ccc1Nc1c2ccc(Br)cc2nc2c(OC)cccc21 ZINC000029339292 563100904 /nfs/dbraw/zinc/10/09/04/563100904.db2.gz BPBLUMRKKWKWBF-UHFFFAOYSA-N 0 0 481.350 6.123 1 10 JKCFRN CCOC(=O)C1=C(COCCN=[N+]=[N-])NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000029413151 563103445 /nfs/dbraw/zinc/10/34/45/563103445.db2.gz LYTVPPSGJGMYSQ-HNOLQLOCSA-N 0 0 469.325 5.112 1 10 JKCFRN Cc1cccc(Nc2nccc(Nc3cccc(C(=O)NCc4ccc(N(C)C)cc4)c3)n2)c1 ZINC000039301122 563136635 /nfs/dbraw/zinc/13/66/35/563136635.db2.gz WMDMSXRVOOVLMM-UHFFFAOYSA-N 0 0 452.562 5.268 1 10 JKCFRN Cc1cccc(N(C)c2cc(Nc3cccc(C(=O)NCc4ccc(N(C)C)cc4)c3)ncn2)c1 ZINC000039300901 563136642 /nfs/dbraw/zinc/13/66/42/563136642.db2.gz DTSNEUKDZQGUMG-UHFFFAOYSA-N 0 0 466.589 5.293 1 10 JKCFRN CCOC(=O)[C@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(C)cc2)cc1 ZINC000040394218 563138624 /nfs/dbraw/zinc/13/86/24/563138624.db2.gz LLDMVONPUCWKNG-VPHKQAPASA-N 0 0 470.573 5.929 1 10 JKCFRN CCOC(=O)[C@@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(C)cc2)cc1 ZINC000040394216 563138626 /nfs/dbraw/zinc/13/86/26/563138626.db2.gz LLDMVONPUCWKNG-ZADOVNOBSA-N 0 0 470.573 5.929 1 10 JKCFRN CCOC(=O)[C@@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(OC)c2)cc1 ZINC000040403098 563139748 /nfs/dbraw/zinc/13/97/48/563139748.db2.gz MOQAWLMPEZTUFL-ZADOVNOBSA-N 0 0 486.572 5.629 1 10 JKCFRN CCOC(=O)[C@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(OC)c2)cc1 ZINC000040403095 563139754 /nfs/dbraw/zinc/13/97/54/563139754.db2.gz MOQAWLMPEZTUFL-QGYCSVRKSA-N 0 0 486.572 5.629 1 10 JKCFRN CC1(C)CNC(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)n(-c3ccc(Br)cc3)c2C1 ZINC000040873681 563151815 /nfs/dbraw/zinc/15/18/15/563151815.db2.gz SAJAHGZLOCQUAS-UHFFFAOYSA-N 0 0 454.324 5.127 1 10 JKCFRN CCOC(=O)[C@@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccccc2OC)cc1 ZINC000040898007 563154271 /nfs/dbraw/zinc/15/42/71/563154271.db2.gz CFBMDECFEBMRPQ-ZADOVNOBSA-N 0 0 486.572 5.629 1 10 JKCFRN CC(=O)c1ccc(NCC(=O)N[C@@H](c2ccc(C)cc2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040899162 563154421 /nfs/dbraw/zinc/15/44/21/563154421.db2.gz NUTGQWSCVAFRSS-VWLOTQADSA-N 0 0 473.960 5.423 1 10 JKCFRN Cc1ccc([C@@H](NC(=O)CN(C)Cc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040899983 563154612 /nfs/dbraw/zinc/15/46/12/563154612.db2.gz KPASRVKEDGDSOQ-RUZDIDTESA-N 0 0 459.977 5.240 1 10 JKCFRN CCOC(=O)[C@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(Cl)c2)cc1 ZINC000040901069 563154739 /nfs/dbraw/zinc/15/47/39/563154739.db2.gz NRZUAXNNERDDPX-OUUPHGMSSA-N 0 0 490.991 6.274 1 10 JKCFRN CCOC(=O)[C@@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(NN=C2C=CC(=O)C=C2)cc1 ZINC000040914139 563155120 /nfs/dbraw/zinc/15/51/20/563155120.db2.gz BBMGJDACJDQLSS-VXXBUXGOSA-N 0 0 472.545 5.326 1 10 JKCFRN CCOC(=O)[C@@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(Cl)cc2)cc1 ZINC000040913960 563155122 /nfs/dbraw/zinc/15/51/22/563155122.db2.gz CVYCCFZKPBKKNB-MHEMTQTFSA-N 0 0 490.991 6.274 1 10 JKCFRN CCOC(=O)[C@@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(C)c2)cc1 ZINC000040914265 563155221 /nfs/dbraw/zinc/15/52/21/563155221.db2.gz XDXZGGUOJWPSEQ-ZADOVNOBSA-N 0 0 470.573 5.929 1 10 JKCFRN CN(C)c1cccc(OCC(=O)N[C@@H](c2cccc(F)c2)c2cc(Cl)c3cccnc3c2O)c1 ZINC000040919227 563156633 /nfs/dbraw/zinc/15/66/33/563156633.db2.gz ILVQPUIRTIFTRS-DEOSSOPVSA-N 0 0 479.939 5.084 1 10 JKCFRN O=C(COCc1ccccc1)N[C@@H](c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O ZINC000040934053 563157174 /nfs/dbraw/zinc/15/71/74/563157174.db2.gz COCPXOYEJMDHQE-QHCPKHFHSA-N 0 0 450.897 5.155 1 10 JKCFRN Cc1nc(-c2ccc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)cc2)no1 ZINC000040976116 563162082 /nfs/dbraw/zinc/16/20/82/563162082.db2.gz MVATUTOLBFLJQU-UHFFFAOYSA-N 0 0 454.530 5.109 1 10 JKCFRN CC(C)=CCCC(C)=CCc1c(O)c(O)ccc1[C@@H]1CC(=O)c2c(O)c3c(cc2O1)OC(C)(C)CC3 ZINC000043207924 563168941 /nfs/dbraw/zinc/16/89/41/563168941.db2.gz ZKXNHDOOHYNYTO-AVQBUJNVSA-N 0 0 492.612 6.849 1 10 JKCFRN COc1cc(O)ccc1[C@@H]1CC(C)=C[C@H]2c3cc4ccc(=O)oc4cc3O[C@H](c3ccc(O)c(O)c3)[C@H]21 ZINC000044405714 563172585 /nfs/dbraw/zinc/17/25/85/563172585.db2.gz VKFBYVPUKNMLSC-XVIYFPLKSA-N 0 0 498.531 5.886 1 10 JKCFRN O=C1c2ccccc2C(=O)C12[C@@H](c1ccc(-c3ccc(CO)cc3)cc1)CC(=O)C[C@H]2c1ccccc1 ZINC000045283923 563183552 /nfs/dbraw/zinc/18/35/52/563183552.db2.gz WCCKZBVLGXLMAD-XZWHSSHBSA-N 0 0 486.567 6.142 1 10 JKCFRN Cc1nn(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1N=Nc1ccc(Br)cc1 ZINC000045288837 563184568 /nfs/dbraw/zinc/18/45/68/563184568.db2.gz FFHBEJJDJINNEY-OCEACIFDSA-N 0 0 495.333 5.812 1 10 JKCFRN CCCCn1c2ccc([C@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000049034904 563198608 /nfs/dbraw/zinc/19/86/08/563198608.db2.gz HJYJEONSUZVOQP-XMMPIXPASA-N 0 0 468.601 5.579 1 10 JKCFRN CCCCC[C@H](CC(=O)C[C@H](O)CC1(c2ccc(O)c(O)c2)CCCC1)c1ccc(O)c(OC)c1 ZINC000085626283 291580697 /nfs/dbraw/zinc/58/06/97/291580697.db2.gz LEIMLSWFQZGYGN-YKSBVNFPSA-N 0 0 484.633 6.088 1 10 biogenic,in-vitro JKCFRN Cn1c2c3ccccc3nc-2c(-c2c3nc4c(c-3n(C)c3ccccc32)CC=CC4)c2ccccc21 ZINC000100003416 291600412 /nfs/dbraw/zinc/60/04/12/291600412.db2.gz OAYAUFPIZJSQFU-UHFFFAOYSA-N 0 0 464.572 7.145 1 10 biogenic,in-vitro JKCFRN c1ccc(Cn2c3ccccc3nc2/N=N\c2c(Nc3ccccc3)ccc3ccccc32)cc1 ZINC000003876656 194365768 /nfs/dbraw/zinc/36/57/68/194365768.db2.gz DAEPSCKFIWDJAQ-YHZPTAEISA-N 0 0 453.549 8.397 1 10 JKCFRN C/C(=C\C[C@@]12O[C@]1(C)C(=O)c1ccccc1C2=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C ZINC000077320069 518437923 /nfs/dbraw/zinc/43/79/23/518437923.db2.gz KUTXFBIHPWIDJQ-BZIGTUPJSA-N 0 0 466.706 8.369 1 10 JKCFRN CCCCC[C@H](CC(=O)C[C@H](O)CC1(c2ccc(O)c(O)c2)CCCCC1)c1ccc(O)c(OC)c1 ZINC000085626281 560069108 /nfs/dbraw/zinc/06/91/08/560069108.db2.gz JIIWZEPJVRQYIF-BWKNWUBXSA-N 0 0 498.660 6.478 1 10 biogenic,in-vitro JKCFRN CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)Oc1c(cc(O)c(O)c1CC=C(C)C)O2 ZINC000015251979 560229609 /nfs/dbraw/zinc/22/96/09/560229609.db2.gz QNAGATQUKNWGFB-UHFFFAOYSA-N 0 0 480.557 6.360 1 10 biogenic,in-vitro JKCFRN CN(C)c1ccc([C@H]2SCC(=O)N2c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2)cc1 ZINC000001653654 562922625 /nfs/dbraw/zinc/92/26/25/562922625.db2.gz IKTODYNLMXEQOO-HSZRJFAPSA-N 0 0 459.398 6.630 1 10 JKCFRN CSc1ccc(/C=C2\N=C(c3ccccc3)N(c3nc4c(cc(Cl)cc4Cl)s3)C2=O)cc1 ZINC000001864554 562923867 /nfs/dbraw/zinc/92/38/67/562923867.db2.gz IUWFADLHLKFTCE-ODLFYWEKSA-N 0 0 496.444 7.160 1 10 JKCFRN COc1cc(/C=C2\N=C(c3ccccc3)N(c3nc4c(cc(Cl)cc4Cl)s3)C2=O)ccc1O ZINC000001864549 562923929 /nfs/dbraw/zinc/92/39/29/562923929.db2.gz ZTHXONLHSQWQRH-MFOYZWKCSA-N 0 0 496.375 6.152 1 10 JKCFRN CCOc1cccc([C@H]2C=C(c3ccc4c(c3)OCO4)N[C@@H](c3ccc(Br)cc3)N2)c1O ZINC000002934337 562926167 /nfs/dbraw/zinc/92/61/67/562926167.db2.gz NHJWASKIHQMQNO-CJFMBICVSA-N 0 0 495.373 5.256 1 10 JKCFRN Oc1ccc(Cl)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(Br)cc2)N1 ZINC000002934344 562926181 /nfs/dbraw/zinc/92/61/81/562926181.db2.gz ZPPLRLHTNMGBSS-AUSIDOKSSA-N 0 0 485.765 5.511 1 10 JKCFRN CCOc1cccc([C@@H]2C=C(c3ccc4c(c3)OCO4)N[C@@H](c3ccc(Br)cc3)N2)c1O ZINC000002934339 562926185 /nfs/dbraw/zinc/92/61/85/562926185.db2.gz NHJWASKIHQMQNO-NBGIEHNGSA-N 0 0 495.373 5.256 1 10 JKCFRN Cc1ccc([C@@H]2NC(c3ccc4c(c3)OCO4)=C[C@@H](c3cc(Br)ccc3O)N2)cc1 ZINC000002933905 562926199 /nfs/dbraw/zinc/92/61/99/562926199.db2.gz LTFYIDNLJLRFPM-GBXCKJPGSA-N 0 0 465.347 5.166 1 10 JKCFRN CCOc1cccc([C@H]2C=C(c3ccc4c(c3)OCO4)N[C@H](c3ccccc3Cl)N2)c1O ZINC000002934366 562926222 /nfs/dbraw/zinc/92/62/22/562926222.db2.gz XMEIMLIUEUQKKC-NLFFAJNJSA-N 0 0 450.922 5.147 1 10 JKCFRN Oc1ccc(Cl)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(Br)cc2)N1 ZINC000002934351 562926284 /nfs/dbraw/zinc/92/62/84/562926284.db2.gz ZPPLRLHTNMGBSS-CVDCTZTESA-N 0 0 485.765 5.511 1 10 JKCFRN Oc1ccc(Cl)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2c(F)cccc2Cl)N1 ZINC000002936803 562926318 /nfs/dbraw/zinc/92/63/18/562926318.db2.gz IJIXTOCPZFLYCE-WZONZLPQSA-N 0 0 459.304 5.541 1 10 JKCFRN Cc1cc2nc(N3C(=O)/C(=C/c4ccc(N(C)C)cc4)N=C3c3ccccc3)sc2cc1C ZINC000005596604 562934406 /nfs/dbraw/zinc/93/44/06/562934406.db2.gz WWBRZORRLLDPIU-KQWNVCNZSA-N 0 0 452.583 5.814 1 10 JKCFRN CCN(CC)c1ccc2c(c1)N=C1N=CC=CN1C2(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1 ZINC000005616005 562934495 /nfs/dbraw/zinc/93/44/95/562934495.db2.gz HUOQQFFXXLUUDW-UHFFFAOYSA-N 0 0 492.671 5.858 1 10 JKCFRN CC1=CN(c2ccccc2)S2=C1c1sc3c(c1N2c1ccc(Br)cc1)CCCC3 ZINC000005837253 562935335 /nfs/dbraw/zinc/93/53/35/562935335.db2.gz MCQAOHJDEJQCID-UHFFFAOYSA-N 0 0 481.484 7.585 1 10 JKCFRN COc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000006397269 562937204 /nfs/dbraw/zinc/93/72/04/562937204.db2.gz QVNAHIYRPRUQQY-NRFANRHFSA-N 0 0 487.770 6.429 1 10 JKCFRN Nc1ccc(Sc2cccc3c2C(=O)c2cccc(Sc4ccc(N)cc4)c2C3=O)cc1 ZINC000013558869 562974508 /nfs/dbraw/zinc/97/45/08/562974508.db2.gz RGGAYPWKVAPULT-UHFFFAOYSA-N 0 0 454.576 5.929 1 10 JKCFRN CN(C)c1ccc(/C=C/c2ccc(OC[C@@H](CO)Cc3ccc(Br)cc3)cc2)cc1 ZINC000013673443 562982836 /nfs/dbraw/zinc/98/28/36/562982836.db2.gz IJMOTQWBQKFAKJ-OSFWOZTASA-N 0 0 466.419 5.916 1 10 JKCFRN CN(C)c1ccc(/C=C/c2ccc(OC[C@H](CO)Cc3ccc(Br)cc3)cc2)cc1 ZINC000013673445 562982841 /nfs/dbraw/zinc/98/28/41/562982841.db2.gz IJMOTQWBQKFAKJ-CRTIWDKESA-N 0 0 466.419 5.916 1 10 JKCFRN Cc1cc(C)n(CCCCC2(C)COC(c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)n1 ZINC000013755451 562988462 /nfs/dbraw/zinc/98/84/62/562988462.db2.gz MTDRWJLSTNOLOR-UHFFFAOYSA-N 0 0 470.617 6.479 1 10 JKCFRN CC1(CCCCOCc2ccccc2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1 ZINC000013755462 562988551 /nfs/dbraw/zinc/98/85/51/562988551.db2.gz ANXKZLZWSKTCKJ-UHFFFAOYSA-N 0 0 482.624 7.183 1 10 JKCFRN Cc1c(COc2ccc(Cl)cc2)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 ZINC000013762080 562990319 /nfs/dbraw/zinc/99/03/19/562990319.db2.gz CMIBLDCMENOSKH-UHFFFAOYSA-N 0 0 469.965 6.228 1 10 JKCFRN COc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(N)cc1 ZINC000013828643 562999024 /nfs/dbraw/zinc/99/90/24/562999024.db2.gz IHEQAUBKMDENDD-SANMLTNESA-N 0 0 455.514 5.216 1 10 JKCFRN COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC(=O)c5c(C=O)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1 ZINC000013916079 563004637 /nfs/dbraw/zinc/00/46/37/563004637.db2.gz CRDQMRNVBQGOTH-ISDJXUMGSA-N 0 0 496.644 5.957 1 10 JKCFRN CO[C@@H]1Cc2cccc(c2)Oc2c(O)cccc2CCc2ccc(cc2)Oc2cc1cc(O)c2O ZINC000014587002 563005952 /nfs/dbraw/zinc/00/59/52/563005952.db2.gz FMXHHHCREWAZNN-AREMUKBSSA-N 0 0 470.521 6.417 1 10 biogenic,in-vitro JKCFRN COc1cc2c(cc1O)-c1ccc(O)cc1CCc1cc(O)c(O)c(c1)Oc1ccc(cc1)CC2 ZINC000014659196 563006165 /nfs/dbraw/zinc/00/61/65/563006165.db2.gz SCQPEFQHXAMCCD-UHFFFAOYSA-N 0 0 470.521 5.861 1 10 biogenic,in-vitro JKCFRN CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c3O2)cc(O)c1O ZINC000014763924 563006378 /nfs/dbraw/zinc/00/63/78/563006378.db2.gz MMANUYZNFICSMK-VWLOTQADSA-N 0 0 492.612 6.742 1 10 JKCFRN CC(C)(C)CCc1cc(N2[C@H]3CC[C@@H]2CCC3)ccc1CNC(=O)Nc1cccc2n[nH]cc21 ZINC000014973605 563009998 /nfs/dbraw/zinc/00/99/98/563009998.db2.gz TYUITBSTCUMGCZ-SZPZYZBQSA-N 0 0 459.638 6.385 1 10 JKCFRN O=C(NCc1ccc(N2[C@H]3CC[C@@H]2CCC3)cc1Cc1ccccc1)Nc1cccc2n[nH]cc21 ZINC000014973594 563010031 /nfs/dbraw/zinc/01/00/31/563010031.db2.gz NNLLVESVSSYGMW-PSWAGMNNSA-N 0 0 465.601 5.997 1 10 JKCFRN CCOP(=O)(CC[C@H](O)CNc1nc(N)nc(Cl)c1/N=N/c1ccc(Cl)cc1)OCC ZINC000017258661 563014020 /nfs/dbraw/zinc/01/40/20/563014020.db2.gz BXUBMHUCWWGWKS-RJDXDPGKSA-N 0 0 491.316 5.210 1 10 JKCFRN CCOP(=O)(CC[C@@H](O)CNc1nc(N)nc(Cl)c1/N=N/c1ccc(Cl)cc1)OCC ZINC000017258657 563014047 /nfs/dbraw/zinc/01/40/47/563014047.db2.gz BXUBMHUCWWGWKS-YSHXLHDJSA-N 0 0 491.316 5.210 1 10 JKCFRN COc1ccc([C@H]2C=CCN(Cc3ccc(N(C)C)cc3)[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018188941 563014539 /nfs/dbraw/zinc/01/45/39/563014539.db2.gz HBXKMOJAGKWSDK-PZGXJGMVSA-N 0 0 487.619 5.431 3 10 JKCFRN CC[C@@H](C)c1cc(C)c2c(c1O)[C@@H](NC(=O)CN1CCN(c3cc(Cl)cc(Cl)c3)CC1)CC2 ZINC000026172007 563023388 /nfs/dbraw/zinc/02/33/88/563023388.db2.gz XKPMRMVKUDKXCU-MWTRTKDXSA-N 0 0 490.475 5.447 1 10 JKCFRN CCOC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1OC(=S)[N-]c1ccc(N=Nc3ccc(N(C)C)cc3)cc1)[N@@H+]2C ZINC000026836473 563036553 /nfs/dbraw/zinc/03/65/53/563036553.db2.gz YFRYSHSHJHHONT-RHIXVBKLSA-N 0 0 495.649 5.296 1 10 JKCFRN O=[N+]([O-])c1ccc2c(c1)nc1ccccc1c2Nc1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000026837817 563036611 /nfs/dbraw/zinc/03/66/11/563036611.db2.gz OSOZNTDXCKLJSP-UHFFFAOYSA-N 0 0 470.510 5.841 1 10 JKCFRN O=C([O-])c1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000026841262 563036849 /nfs/dbraw/zinc/03/68/49/563036849.db2.gz DZDGSBKCWGBKFO-UHFFFAOYSA-N 0 0 469.522 5.631 1 10 JKCFRN CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)c(OC)c1 ZINC000026935441 563037469 /nfs/dbraw/zinc/03/74/69/563037469.db2.gz YXUVLXHTGWVBND-UHFFFAOYSA-N 0 0 466.519 5.200 1 10 JKCFRN CCCCNC(=O)c1cccc2c1nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000026938201 563037547 /nfs/dbraw/zinc/03/75/47/563037547.db2.gz XPZQJWWFLVRIPT-UHFFFAOYSA-N 0 0 492.601 5.042 1 10 JKCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(/N=N/N(C)C)ccc21 ZINC000026939902 563037660 /nfs/dbraw/zinc/03/76/60/563037660.db2.gz JCIWLWKZKPXISL-BYCLXTJYSA-N 0 0 464.551 5.072 1 10 JKCFRN CCCOc1cccc2c1nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000026941082 563037739 /nfs/dbraw/zinc/03/77/39/563037739.db2.gz SKGMMBXSAYSIEC-UHFFFAOYSA-N 0 0 451.548 5.301 1 10 JKCFRN CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(OC)cccc32)c(OC)c1 ZINC000026941089 563037764 /nfs/dbraw/zinc/03/77/64/563037764.db2.gz JRNNJSKMFMLEBQ-UHFFFAOYSA-N 0 0 451.548 5.301 1 10 JKCFRN CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCc1ccc(O)c(O)c1 ZINC000027518454 563044614 /nfs/dbraw/zinc/04/46/14/563044614.db2.gz BCMSGEYBMSABJZ-JLNKQSITSA-N 0 0 465.678 7.458 1 10 JKCFRN Nc1ccc(O[C@@H](CCC(=O)C2CCN(c3ccc(F)cc3)CC2)c2ccc(F)cc2)cc1 ZINC000027629236 563047537 /nfs/dbraw/zinc/04/75/37/563047537.db2.gz PNHURRRAFAMIEL-MHZLTWQESA-N 0 0 450.529 5.933 1 10 JKCFRN CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C(=O)C1=O ZINC000027656579 563049244 /nfs/dbraw/zinc/04/92/44/563049244.db2.gz VPDIBJPZUOSJAQ-RQNCIHNLSA-N 0 0 470.694 5.499 1 10 JKCFRN CC(C)c1cccc(C(C)C)c1NC(=S)[C@@H]1c2ccccc2COc2ccc(Br)cc21 ZINC000027890085 563052906 /nfs/dbraw/zinc/05/29/06/563052906.db2.gz WQWQAAVFACNXIO-RUZDIDTESA-N 0 0 494.498 8.160 1 10 JKCFRN CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(Sc2ccc(Cl)cc2)c1O ZINC000028003377 563054377 /nfs/dbraw/zinc/05/43/77/563054377.db2.gz WBYWRCKFKLRPJI-UHFFFAOYSA-N 0 0 498.479 7.984 1 10 JKCFRN CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2cccc(F)c2F)c1O ZINC000028011751 563054763 /nfs/dbraw/zinc/05/47/63/563054763.db2.gz JBHRFTJCDRKALI-UHFFFAOYSA-N 0 0 467.947 7.124 1 10 JKCFRN COc1cc([C@H]2CC(c3c(O)ccc4ccccc43)=NN2c2ccccc2)cc(OC)c1OC ZINC000028527315 563068096 /nfs/dbraw/zinc/06/80/96/563068096.db2.gz GXQCCCASGJMQNQ-HSZRJFAPSA-N 0 0 454.526 5.927 1 10 JKCFRN CC(C)(C)OC(=O)NCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000028642478 563072937 /nfs/dbraw/zinc/07/29/37/563072937.db2.gz TUVVWUBRVFNQSD-UHFFFAOYSA-N 0 0 474.601 6.078 1 10 JKCFRN COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@@H]1c1c(Cl)cccc1Cl ZINC000028653378 563074245 /nfs/dbraw/zinc/07/42/45/563074245.db2.gz FIUZVDREGCVCRT-HXUWFJFHSA-N 0 0 486.424 6.564 1 10 JKCFRN COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@H]1c1ccc(Cl)cc1 ZINC000028653334 563074259 /nfs/dbraw/zinc/07/42/59/563074259.db2.gz KRQDQQNCIGJMMW-NRFANRHFSA-N 0 0 451.979 5.911 1 10 JKCFRN COc1cc2c(/C=C3/C(=O)Nc4ccc(O)cc43)c(Cl)n(Cc3ccc(Cl)cc3)c2cc1C ZINC000028655928 563074297 /nfs/dbraw/zinc/07/42/97/563074297.db2.gz CQEXJLAJJKJLRE-SRZZPIQSSA-N 0 0 479.363 6.512 1 10 JKCFRN Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1cccc(S(C)(=O)=O)c1 ZINC000028822619 563081199 /nfs/dbraw/zinc/08/11/99/563081199.db2.gz HADQYKDTRJVAEB-UHFFFAOYSA-N 0 0 451.975 6.089 1 10 JKCFRN COc1cc(/C=C/c2cccc(/C=C/c3ccc(N4CCCC4)c(OC)c3)c2)ccc1N1CCCC1 ZINC000028949035 563086759 /nfs/dbraw/zinc/08/67/59/563086759.db2.gz ZLCLDUKWGSGWAV-DCIPZJNNSA-N 0 0 480.652 7.245 1 10 JKCFRN CC(C)Cn1c2ccc(C(=O)c3ccoc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000029125578 563094829 /nfs/dbraw/zinc/09/48/29/563094829.db2.gz UZJOKMBHGDSKOM-UHFFFAOYSA-N 0 0 478.552 5.017 1 10 JKCFRN C[C@@H]1N=C(c2ccccc2Cl)c2c(NN=C3C=CC(=O)c4ccccc43)cccc2NC1=O ZINC000029125562 563094835 /nfs/dbraw/zinc/09/48/35/563094835.db2.gz ZYKDWJUSPMNVRZ-MXUFBXLUSA-N 0 0 454.917 6.792 1 10 JKCFRN Oc1cc2c(cc1O)[C@@H](Cc1ccccc1)N(C(=S)NCCc1ccc(Cl)cc1)CC2 ZINC000029132105 563097304 /nfs/dbraw/zinc/09/73/04/563097304.db2.gz KNEYEYDCQVHSMA-JOCHJYFZSA-N 0 0 453.007 5.010 1 10 JKCFRN CN(CCCCC1(C)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1)c1ccccn1 ZINC000029219920 563098743 /nfs/dbraw/zinc/09/87/43/563098743.db2.gz OGZHCKXYCMLWJI-UHFFFAOYSA-N 0 0 482.628 6.497 1 10 JKCFRN CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2c(OC)cccc21 ZINC000029469668 563104555 /nfs/dbraw/zinc/10/45/55/563104555.db2.gz SNVGXXPNPOAEDM-UHFFFAOYSA-N 0 0 456.955 5.207 1 10 JKCFRN Cc1cccc(NS(=O)(=O)c2cccc3c(NC(=O)/C=C/c4ccc(O)c(O)c4)cccc32)c1C ZINC000034074719 563112068 /nfs/dbraw/zinc/11/20/68/563112068.db2.gz ZENFQLDHLYRMCF-FYWRMAATSA-N 0 0 488.565 5.321 1 10 JKCFRN Cc1ccc(NS(=O)(=O)c2cccc3c(NC(=O)/C=C/c4ccc(O)c(O)c4)cccc32)cc1 ZINC000034074716 563112083 /nfs/dbraw/zinc/11/20/83/563112083.db2.gz ZYWLBPMBTNPKCP-RVDMUPIBSA-N 0 0 474.538 5.012 1 10 JKCFRN O=C1NC(=S)S/C1=C\c1cc2ccccc2cc1OCc1ccc(-c2ccccc2)cc1 ZINC000036184609 563123672 /nfs/dbraw/zinc/12/36/72/563123672.db2.gz FVEZWAIZDOYXIB-XYGWBWBKSA-N 0 0 453.588 6.575 1 10 JKCFRN CC(C)Cn1c2ccc(NC(=O)c3ccco3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000036338900 563126429 /nfs/dbraw/zinc/12/64/29/563126429.db2.gz DQXFPPKXSBOAOB-UHFFFAOYSA-N 0 0 493.567 5.038 1 10 JKCFRN Cc1cccc(CNC(=O)CN2C(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)SC2=S)c1 ZINC000040393534 563138443 /nfs/dbraw/zinc/13/84/43/563138443.db2.gz RTXTXFYNFCBDST-MTJSOVHGSA-N 0 0 483.014 5.426 1 10 JKCFRN Cc1ccc(CNC(=O)CN2C(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)SC2=S)cc1 ZINC000040394267 563138628 /nfs/dbraw/zinc/13/86/28/563138628.db2.gz MXWNCTMAZIJHNE-MTJSOVHGSA-N 0 0 483.014 5.426 1 10 JKCFRN CCOC(=O)[C@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(OC)c2)cc1 ZINC000040403101 563139736 /nfs/dbraw/zinc/13/97/36/563139736.db2.gz MOQAWLMPEZTUFL-VPHKQAPASA-N 0 0 486.572 5.629 1 10 JKCFRN O=C(COc1ccccc1)N[C@H](c1ccccc1Cl)c1cc(Br)c2cccnc2c1O ZINC000040406965 563140298 /nfs/dbraw/zinc/14/02/98/563140298.db2.gz RSVOLQXJMABCEQ-JOCHJYFZSA-N 0 0 497.776 5.641 1 10 JKCFRN Cc1ccc(C)n1-c1cccc(C(=O)Nc2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)c1 ZINC000040408756 563140466 /nfs/dbraw/zinc/14/04/66/563140466.db2.gz FFNCOUZIZMLFNJ-UHFFFAOYSA-N 0 0 477.608 6.462 1 10 JKCFRN Cn1cccc1-c1nnc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc(Cl)cc1Cl ZINC000040895553 563153852 /nfs/dbraw/zinc/15/38/52/563153852.db2.gz YOTVFIHXCVIRDL-UHFFFAOYSA-N 0 0 453.336 5.096 1 10 JKCFRN CCOC(=O)[C@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccccc2OC)cc1 ZINC000040898010 563154228 /nfs/dbraw/zinc/15/42/28/563154228.db2.gz CFBMDECFEBMRPQ-VPHKQAPASA-N 0 0 486.572 5.629 1 10 JKCFRN Cc1ccc([C@H](NC(=O)CNc2ccc(Cl)c(C)c2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040900150 563154617 /nfs/dbraw/zinc/15/46/17/563154617.db2.gz ODZADKHTXCMFLS-DEOSSOPVSA-N 0 0 480.395 6.182 1 10 JKCFRN Cc1ccc([C@@H](NC(=O)CNc2ccc(Cl)c(C)c2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040900153 563154639 /nfs/dbraw/zinc/15/46/39/563154639.db2.gz ODZADKHTXCMFLS-XMMPIXPASA-N 0 0 480.395 6.182 1 10 JKCFRN CCOC(=O)[C@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(Cl)c2)cc1 ZINC000040901075 563154728 /nfs/dbraw/zinc/15/47/28/563154728.db2.gz NRZUAXNNERDDPX-DUMVHPQHSA-N 0 0 490.991 6.274 1 10 JKCFRN CCOC(=O)[C@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(Cl)cc2)cc1 ZINC000040913958 563155050 /nfs/dbraw/zinc/15/50/50/563155050.db2.gz CVYCCFZKPBKKNB-DUMVHPQHSA-N 0 0 490.991 6.274 1 10 JKCFRN CCOC(=O)[C@@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(NN=C2C=CC(=O)C=C2)cc1 ZINC000040914135 563155125 /nfs/dbraw/zinc/15/51/25/563155125.db2.gz BBMGJDACJDQLSS-HXPDSULBSA-N 0 0 472.545 5.326 1 10 JKCFRN Cc1cc(NCC(=O)N[C@@H](c2cccc(F)c2)c2cc(Cl)c3cccnc3c2O)ccc1Cl ZINC000040914600 563155284 /nfs/dbraw/zinc/15/52/84/563155284.db2.gz GIFLHDNYKQMLOA-QHCPKHFHSA-N 0 0 484.358 6.012 1 10 JKCFRN O=C(COc1ccc(Cl)cc1)N[C@H](c1ccccc1)c1cc(Cl)c2cccnc2c1O ZINC000040933243 563156731 /nfs/dbraw/zinc/15/67/31/563156731.db2.gz CSPPRPSFEHIVJS-JOCHJYFZSA-N 0 0 453.325 5.532 1 10 JKCFRN O=C(COc1ccc(Cl)cc1)N[C@@H](c1ccccc1)c1cc(Cl)c2cccnc2c1O ZINC000040933241 563156741 /nfs/dbraw/zinc/15/67/41/563156741.db2.gz CSPPRPSFEHIVJS-QFIPXVFZSA-N 0 0 453.325 5.532 1 10 JKCFRN COc1ccc(OC)c(-c2nc3sccn3c2/C=C2/C(=O)N(C)c3ccc(Cl)cc32)c1 ZINC000042889109 563163404 /nfs/dbraw/zinc/16/34/04/563163404.db2.gz CDKYCPJVPIQCKA-FOWTUZBSSA-N 0 0 451.935 5.250 1 10 JKCFRN O=C1c2c(c(Cl)c(Cl)c(Cl)c2Cl)C(=O)N1c1ccc(CCc2ccc(O)c(O)c2)cc1 ZINC000045298469 563185186 /nfs/dbraw/zinc/18/51/86/563185186.db2.gz MSMQHCNIVJOKRR-UHFFFAOYSA-N 0 0 497.161 6.297 1 10 JKCFRN CCOC(=O)c1cc2c(cc(OC)c(O)c2Cn2ccnc2C)nc1CSc1ccc(F)cc1 ZINC000045497968 563196237 /nfs/dbraw/zinc/19/62/37/563196237.db2.gz FWRFUHFHIXTVAH-UHFFFAOYSA-N 0 0 481.549 5.110 1 10 JKCFRN CCCCn1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000049034902 563198609 /nfs/dbraw/zinc/19/86/09/563198609.db2.gz HJYJEONSUZVOQP-DEOSSOPVSA-N 0 0 468.601 5.579 1 10 JKCFRN Cc1cc(C)c(O)c(C2=NN(C(=S)Nc3ccccc3)[C@H](c3ccc(N4CCOCC4)cc3)C2)c1 ZINC000049034863 563198619 /nfs/dbraw/zinc/19/86/19/563198619.db2.gz NJANOAUTZOHVOC-SANMLTNESA-N 0 0 486.641 5.394 1 10 JKCFRN CC(C)CCn1c2ccc([C@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000049045653 563199364 /nfs/dbraw/zinc/19/93/64/563199364.db2.gz SOUHFBZAPCCBDY-RUZDIDTESA-N 0 0 482.628 5.825 1 10 JKCFRN Cc1cc(C)n2nc(Nc3ccccc3)c(C(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)c2n1 ZINC000049793269 563203992 /nfs/dbraw/zinc/20/39/92/563203992.db2.gz JPFHVYMXJGHKAO-UHFFFAOYSA-N 0 0 487.519 5.117 1 10 JKCFRN CN(C)c1ccc([C@@H]2SCC(=O)N2c2nnc(Cn3c4ccccc4c4ccccc43)o2)cc1 ZINC000053243918 563205443 /nfs/dbraw/zinc/20/54/43/563205443.db2.gz SANXNKXTOZVXEQ-VWLOTQADSA-N 0 0 469.570 5.070 1 10 JKCFRN CCCCCc1cc(CC[C@H]2C[C@@H](O)[C@@H]3C=Cc4c(cc(O)c(O)c4OC)[C@H]3O2)ccc1O ZINC000085596416 291581707 /nfs/dbraw/zinc/58/17/07/291581707.db2.gz RLIJJISTFZHRBJ-KMUUZFRCSA-N 0 0 454.563 5.011 1 10 biogenic,in-vitro JKCFRN Oc1cc2c(cc1O)[C@H](Cc1cccc3ccccc31)CC(c1cc(O)c(O)c3c(O)cccc13)=C2 ZINC000085569217 291604170 /nfs/dbraw/zinc/60/41/70/291604170.db2.gz SNSLYHQEKHBMBT-LJQANCHMSA-N 0 0 476.528 6.792 1 10 biogenic,in-vitro JKCFRN Oc1cccc2c1Oc1cccc(c1)C[C@H](O)c1cc(O)c(O)c(c1)Oc1ccc(cc1)CC2 ZINC000014587019 291604173 /nfs/dbraw/zinc/60/41/73/291604173.db2.gz NJNMMLUSUMUVMX-DEOSSOPVSA-N 0 0 456.494 5.763 1 10 biogenic,in-vitro JKCFRN C[C@@H]1C[C@@H]2[C@H](c3ccccc3)c3ccc(O)c(O)c3O[C@]23NC(=S)N[C@@H](c2ccccc2)[C@@H]3C1 ZINC000012417618 525355094 /nfs/dbraw/zinc/35/50/94/525355094.db2.gz SPOYDIYBWAWZLV-IFDQJLMWSA-N 0 0 472.610 5.200 2 10 JKCFRN COc1cc(N(Cc2cccc(SC(F)(F)F)c2)C[C@@H](O)C(F)(F)F)cc(OC)c1OC ZINC000000589285 562918066 /nfs/dbraw/zinc/91/80/66/562918066.db2.gz PKXHKSUTOFGDQB-QGZVFWFLSA-N 0 0 485.446 5.254 1 10 JKCFRN CCCCC1(C2c3ccccc3Oc3ccccc32)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O ZINC000001612882 562921575 /nfs/dbraw/zinc/92/15/75/562921575.db2.gz CVPRQMOZWZABTR-UHFFFAOYSA-N 0 0 488.587 7.096 1 10 JKCFRN O=C1CS[C@H](c2ccccc2O)N1c1ccc(-n2c(=O)c3ccccc3nc2-c2ccccc2)cc1 ZINC000001645220 562922188 /nfs/dbraw/zinc/92/21/88/562922188.db2.gz WPSHKLKNEQMNMT-GDLZYMKVSA-N 0 0 491.572 5.537 1 10 JKCFRN CS[C@]12c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3CC(C)(C)CN1C(=O)[C@H]2Oc1ccccc1 ZINC000001862075 562923807 /nfs/dbraw/zinc/92/38/07/562923807.db2.gz JOQMPQQBTPGPFD-BVAGGSTKSA-N 0 0 477.586 5.082 1 10 JKCFRN CCOc1cccc([C@H]2C=C(c3ccc4c(c3)OCO4)N[C@H](c3ccc(Cl)cc3)N2)c1O ZINC000002934307 562926149 /nfs/dbraw/zinc/92/61/49/562926149.db2.gz POKXUTGIOFTUBF-NLFFAJNJSA-N 0 0 450.922 5.147 1 10 JKCFRN Oc1ccc(Cl)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(C(F)(F)F)cc2)N1 ZINC000002935654 562926238 /nfs/dbraw/zinc/92/62/38/562926238.db2.gz PWJXIDWHNKJAMM-WMZHIEFXSA-N 0 0 474.866 5.767 1 10 JKCFRN COc1ccc(OC)c(NC(=O)c2c(NCc3ccc(OC)c(OC)c3)sc3c2CCC3)c1 ZINC000003065932 562926603 /nfs/dbraw/zinc/92/66/03/562926603.db2.gz APPFNTINXIUNPC-UHFFFAOYSA-N 0 0 468.575 5.136 1 10 JKCFRN Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc(-c2csc(N)n2)cc1 ZINC000003819365 562929232 /nfs/dbraw/zinc/92/92/32/562929232.db2.gz BXYSMNSGJFCWKN-UHFFFAOYSA-N 0 0 470.598 5.457 1 10 JKCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2c(C)c(C)ccc21 ZINC000005008976 562933831 /nfs/dbraw/zinc/93/38/31/562933831.db2.gz OZVMFMRJWGEXCQ-UHFFFAOYSA-N 0 0 466.519 5.037 1 10 JKCFRN COc1c(OC(C)C)c(OC(C)C)c2oc(=O)n3c2c1[C@H](c1ccccc1-n1c(C)ccc1C)C=C3 ZINC000005580670 562934236 /nfs/dbraw/zinc/93/42/36/562934236.db2.gz SQDBJFZSESMJDJ-NRFANRHFSA-N 0 0 488.584 6.201 1 10 JKCFRN O=C(CCc1ccc(O)c(O)c1)NCCc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1 ZINC000005835898 562935356 /nfs/dbraw/zinc/93/53/56/562935356.db2.gz QKKASNALDDWHGW-UHFFFAOYSA-N 0 0 497.591 5.547 1 10 JKCFRN Nc1nc(Cl)c(/N=N/c2ccc(Cl)cc2)c(NC[C@@]2(CO)CC[C@H](CCc3ccccc3)C2)n1 ZINC000006018554 562936407 /nfs/dbraw/zinc/93/64/07/562936407.db2.gz FGBCMWFHUAMCNL-ZLJABHBESA-N 0 0 499.446 6.605 1 10 JKCFRN COc1ccc(OC)c2sc(N3C(=O)/C(=C/c4ccc(Cl)cc4)N=C3c3ccccc3)nc21 ZINC000006019436 562936485 /nfs/dbraw/zinc/93/64/85/562936485.db2.gz FCPQIUXPDCDQLS-JXAWBTAJSA-N 0 0 475.957 5.801 1 10 JKCFRN CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCc1ccc(O)c(O)c1 ZINC000008860433 562955149 /nfs/dbraw/zinc/95/51/49/562955149.db2.gz UOCRCGASDRJYPD-DOFZRALJSA-N 0 0 467.694 7.682 1 10 JKCFRN Cc1cc2c(cc1-c1cc3c(C=O)c(O)c(O)c(C(C)C)c3cc1C)c(C=O)c(O)c(O)c2C(C)C ZINC000013603187 562978458 /nfs/dbraw/zinc/97/84/58/562978458.db2.gz REEZEQNESXIWGD-UHFFFAOYSA-N 0 0 486.564 6.971 1 10 JKCFRN CC(C)(C)c1ccc(C(=O)n2c3cc(O)c(O)cc3c3c2c(O)c(O)cc3Br)cc1 ZINC000013737767 562986325 /nfs/dbraw/zinc/98/63/25/562986325.db2.gz QQCPCBUZVHFSQJ-UHFFFAOYSA-N 0 0 470.319 5.365 1 10 JKCFRN Cc1cc(C)n(CCCCCC2(C)COC(c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)n1 ZINC000013755452 562988470 /nfs/dbraw/zinc/98/84/70/562988470.db2.gz BOQCJNRJHSITES-UHFFFAOYSA-N 0 0 484.644 6.869 1 10 JKCFRN COc1cc(CCc2cccc(Oc3c(O)cccc3CCc3ccc(O)cc3)c2)cc(O)c1O ZINC000014636014 563006067 /nfs/dbraw/zinc/00/60/67/563006067.db2.gz UPLFZIGBQDCELE-UHFFFAOYSA-N 0 0 472.537 5.880 1 10 JKCFRN CC(C)=CCCC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)c(CC=C(C)C)c(O)cc3O2)cc(O)c1O ZINC000014692550 563006298 /nfs/dbraw/zinc/00/62/98/563006298.db2.gz LFIGQOMCYZOIQK-XBPZWBIKSA-N 0 0 492.612 6.959 1 10 in-vitro JKCFRN Nc1nc(Cl)c(/N=N/c2ccc(Cl)cc2)c(NCC2(CO)CC(OCc3ccccc3)C2)n1 ZINC000017258638 563014063 /nfs/dbraw/zinc/01/40/63/563014063.db2.gz DDTJXELLKSUNLX-NVQSTNCTSA-N 0 0 487.391 5.551 1 10 JKCFRN COP(=O)(Nc1ccc(Nc2c3ccccc3nc3cc(S(C)(=O)=O)ccc32)cc1)OC ZINC000026001570 563021353 /nfs/dbraw/zinc/02/13/53/563021353.db2.gz ORJDMZVYPQGGDC-UHFFFAOYSA-N 0 0 471.475 5.348 1 10 JKCFRN CC[C@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCN(c3cc(Cl)cc(Cl)c3)CC1)CC2 ZINC000026172002 563023444 /nfs/dbraw/zinc/02/34/44/563023444.db2.gz XKPMRMVKUDKXCU-QMHKHESXSA-N 0 0 490.475 5.447 1 10 JKCFRN COc1ccc([C@H]2Sc3ccc(Cl)cc3-n3c(CN4CCOCC4)ccc3[C@H]2OC(C)=O)cc1 ZINC000026747498 563035056 /nfs/dbraw/zinc/03/50/56/563035056.db2.gz KIRQPXKEKDSZNI-CLJLJLNGSA-N 0 0 499.032 5.423 1 10 JKCFRN CCC(=O)N(c1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3c(C)cccc32)cc1)S(C)(=O)=O ZINC000026836293 563036573 /nfs/dbraw/zinc/03/65/73/563036573.db2.gz RUZNNXGGYQETLE-UHFFFAOYSA-N 0 0 478.530 5.051 1 10 JKCFRN CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc32)c(OC)c1 ZINC000026841567 563036823 /nfs/dbraw/zinc/03/68/23/563036823.db2.gz DEOCEPCXXBRRET-UHFFFAOYSA-N 0 0 492.601 5.171 1 10 JKCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2cc(C(F)(F)F)ccc21 ZINC000026841841 563036868 /nfs/dbraw/zinc/03/68/68/563036868.db2.gz KLRPVEIARRHSNL-UHFFFAOYSA-N 0 0 495.910 6.184 1 10 JKCFRN CS(=O)(=O)Nc1ccc(Nc2c3ccc(Cl)cc3nc3cc(C(F)(F)F)ccc32)cc1 ZINC000026847306 563037173 /nfs/dbraw/zinc/03/71/73/563037173.db2.gz LVMRSHVLRFXXDD-UHFFFAOYSA-N 0 0 465.884 6.175 1 10 JKCFRN CCCCOc1cccc2c1nc1ccccc1c2Nc1ccc(NS(=O)(=O)CCC)cc1OC ZINC000026846754 563037176 /nfs/dbraw/zinc/03/71/76/563037176.db2.gz XYZHQLZGTHDFIL-UHFFFAOYSA-N 0 0 493.629 6.471 1 10 JKCFRN O=C([O-])Cc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000026849552 563037215 /nfs/dbraw/zinc/03/72/15/563037215.db2.gz KTXAKUYLLOFIGE-UHFFFAOYSA-N 0 0 462.509 6.403 1 10 JKCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2cc(Cl)ccc21 ZINC000026848498 563037272 /nfs/dbraw/zinc/03/72/72/563037272.db2.gz ZGFNJUMTJROBBP-UHFFFAOYSA-N 0 0 462.358 5.819 1 10 JKCFRN CC(=O)Nc1ccc2c(c1)nc1cc(Cl)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026935001 563037438 /nfs/dbraw/zinc/03/74/38/563037438.db2.gz RJCDHKVDNACSIC-UHFFFAOYSA-N 0 0 454.939 5.115 1 10 JKCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(C)c2nc2c(C)c([N+](=O)[O-])ccc21 ZINC000026936575 563037560 /nfs/dbraw/zinc/03/75/60/563037560.db2.gz CLKJWPICHMNXSH-UHFFFAOYSA-N 0 0 466.519 5.037 1 10 JKCFRN CC[C@@H]1CCCN(c2ccc(C3=C[C@@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 ZINC000027436554 563044201 /nfs/dbraw/zinc/04/42/01/563044201.db2.gz DLWOXMGOAOFZST-ROTAYESASA-N 0 0 451.610 6.792 1 10 JKCFRN CCOC(=O)Nc1cc(CO)cc(Nc2c3ccccc3nc3c(Br)cccc32)c1 ZINC000027524487 563045380 /nfs/dbraw/zinc/04/53/80/563045380.db2.gz HBDRQPUBUKXZLI-UHFFFAOYSA-N 0 0 466.335 5.955 1 10 JKCFRN CC1(C)C[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C(=O)C1=O ZINC000027656577 563049283 /nfs/dbraw/zinc/04/92/83/563049283.db2.gz VPDIBJPZUOSJAQ-XCJRXAPNSA-N 0 0 470.694 5.499 1 10 JKCFRN O[C@]1(C(F)(F)F)CC(c2ccc(Br)cc2)=NN1c1ccnc2cc(Cl)ccc21 ZINC000028568315 563069994 /nfs/dbraw/zinc/06/99/94/563069994.db2.gz HIIZYULEWVDCPP-SFHVURJKSA-N 0 0 470.676 5.516 1 10 JKCFRN CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)N1CCc2cc(O)c(O)cc2[C@H]1C ZINC000028651356 563073938 /nfs/dbraw/zinc/07/39/38/563073938.db2.gz MGAWPEBAJLQAEJ-PDXKBQATSA-N 0 0 465.678 7.689 1 10 JKCFRN COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@H]1c1ccc(N(C)C)cc1 ZINC000028653342 563074247 /nfs/dbraw/zinc/07/42/47/563074247.db2.gz DXDKBRIBFRBWFH-QHCPKHFHSA-N 0 0 460.603 5.323 1 10 JKCFRN COc1ccc([C@H]2CC(c3ccc(O)c(C)c3)=NN2C(=S)Nc2ccccc2C)cc1OC ZINC000028653274 563074257 /nfs/dbraw/zinc/07/42/57/563074257.db2.gz HGBZLVIOCRPYGL-JOCHJYFZSA-N 0 0 461.587 5.574 1 10 JKCFRN CN/N=N/c1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1Cl ZINC000028704724 563075260 /nfs/dbraw/zinc/07/52/60/563075260.db2.gz ORKOWUCKOXFVBC-UHFFFAOYSA-N 0 0 472.940 5.714 1 10 JKCFRN CCCCCCN(C1=NC(=O)/C(=C/c2ccc(CC)o2)S1)S(=O)(=O)c1ccc(C)cc1 ZINC000028888590 563085103 /nfs/dbraw/zinc/08/51/03/563085103.db2.gz FZLDIGWTWMVACT-PGMHBOJBSA-N 0 0 460.621 5.392 1 10 JKCFRN Cc1cc(C)n(CCCC2(C)COC(c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)n1 ZINC000029218487 563098769 /nfs/dbraw/zinc/09/87/69/563098769.db2.gz YFBPVZMNXXATJU-UHFFFAOYSA-N 0 0 456.590 6.089 1 10 JKCFRN COc1cc(C[C@H]2c3cc(O)c(O)cc3CCN2Cc2ccc(Cl)cc2)cc(OC)c1OC ZINC000029314886 563099959 /nfs/dbraw/zinc/09/99/59/563099959.db2.gz BPHOOXIZXXCSFL-NRFANRHFSA-N 0 0 469.965 5.119 1 10 JKCFRN COc1cc(C[C@@H]2c3cc(O)c(O)cc3CCN2Cc2ccc(Cl)cc2)cc(OC)c1OC ZINC000029314892 563099989 /nfs/dbraw/zinc/09/99/89/563099989.db2.gz BPHOOXIZXXCSFL-OAQYLSRUSA-N 0 0 469.965 5.119 1 10 JKCFRN CCOC(=O)C1=C(COCCN=[N+]=[N-])NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000029413148 563103424 /nfs/dbraw/zinc/10/34/24/563103424.db2.gz LYTVPPSGJGMYSQ-TXCMAPRMSA-N 0 0 469.325 5.112 1 10 JKCFRN O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccccc2O)S/C1=C\c1ccccc1Cl ZINC000040404692 563139884 /nfs/dbraw/zinc/13/98/84/563139884.db2.gz MVUMOMBFMYUQBG-KUOTXRDYSA-N 0 0 459.958 5.867 1 10 JKCFRN COc1ccc([C@H](NC(=O)COc2ccc(C)cc2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040891740 563153074 /nfs/dbraw/zinc/15/30/74/563153074.db2.gz LTYMSJUIMSJPOV-DEOSSOPVSA-N 0 0 462.933 5.195 1 10 JKCFRN CC(=O)c1ccc(NCC(=O)N[C@H](c2ccc(C)cc2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040899165 563154457 /nfs/dbraw/zinc/15/44/57/563154457.db2.gz NUTGQWSCVAFRSS-RUZDIDTESA-N 0 0 473.960 5.423 1 10 JKCFRN CCOC(=O)[C@@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(O)c2)cc1 ZINC000040899513 563154550 /nfs/dbraw/zinc/15/45/50/563154550.db2.gz COXZFDKDTFUVFN-VXXBUXGOSA-N 0 0 472.545 5.326 1 10 JKCFRN Cc1ccc([C@@H]2CN(C)C3(C(=O)c4ccccc4C3=O)[C@]23CCc2c4ccccc4[nH]c2C3=O)cc1 ZINC000040899438 563154555 /nfs/dbraw/zinc/15/45/55/563154555.db2.gz XPRDZZIARXGMBZ-QABMSTFYSA-N 0 0 474.560 5.139 1 10 JKCFRN CCOC(=O)[C@@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(Cl)c2)cc1 ZINC000040901078 563154815 /nfs/dbraw/zinc/15/48/15/563154815.db2.gz NRZUAXNNERDDPX-MHEMTQTFSA-N 0 0 490.991 6.274 1 10 JKCFRN CCOC(=O)[C@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(Cl)cc2)cc1 ZINC000040913954 563155028 /nfs/dbraw/zinc/15/50/28/563155028.db2.gz CVYCCFZKPBKKNB-OUUPHGMSSA-N 0 0 490.991 6.274 1 10 JKCFRN CCOC(=O)[C@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(NN=C2C=CC(=O)C=C2)cc1 ZINC000040914133 563155096 /nfs/dbraw/zinc/15/50/96/563155096.db2.gz BBMGJDACJDQLSS-CSVRKRCMSA-N 0 0 472.545 5.326 1 10 JKCFRN CCOC(=O)[C@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(C)c2)cc1 ZINC000040914263 563155204 /nfs/dbraw/zinc/15/52/04/563155204.db2.gz XDXZGGUOJWPSEQ-QGYCSVRKSA-N 0 0 470.573 5.929 1 10 JKCFRN Cc1cc(NCC(=O)N[C@H](c2cccc(F)c2)c2cc(Cl)c3cccnc3c2O)ccc1Cl ZINC000040914602 563155296 /nfs/dbraw/zinc/15/52/96/563155296.db2.gz GIFLHDNYKQMLOA-HSZRJFAPSA-N 0 0 484.358 6.012 1 10 JKCFRN O=C(COCc1ccccc1)N[C@H](c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O ZINC000040934054 563157156 /nfs/dbraw/zinc/15/71/56/563157156.db2.gz COCPXOYEJMDHQE-HSZRJFAPSA-N 0 0 450.897 5.155 1 10 JKCFRN Brc1cc2c(cc1[C@@H]1Nc3cc(I)ccc3[C@@H]3C=CC[C@@H]31)OCO2 ZINC000045253282 563182019 /nfs/dbraw/zinc/18/20/19/563182019.db2.gz HZNVISMFWYWUHD-MJLGCCKJSA-N 0 0 496.142 5.609 1 10 JKCFRN COc1ccc(-c2ccc([C@H]3CC(=O)C[C@@H](c4ccccc4)C34C(=O)c3ccccc3C4=O)cc2)cc1 ZINC000045320808 563188134 /nfs/dbraw/zinc/18/81/34/563188134.db2.gz JBBLPPNUMGVMFR-XZWHSSHBSA-N 0 0 486.567 6.658 1 10 JKCFRN CC[C@H](C)CCCCCCCCCCCCCCCCCCCOC(=O)c1cccc(O)c1O ZINC000045337516 563190500 /nfs/dbraw/zinc/19/05/00/563190500.db2.gz FIEXPCXAWNKDMT-SANMLTNESA-N 0 0 476.742 9.323 1 10 JKCFRN Cc1cc(C)c(O)c(C2=NN(C(=S)Nc3ccccc3)[C@@H](c3ccc(N4CCOCC4)cc3)C2)c1 ZINC000049034866 563198531 /nfs/dbraw/zinc/19/85/31/563198531.db2.gz NJANOAUTZOHVOC-AREMUKBSSA-N 0 0 486.641 5.394 1 10 JKCFRN Cc1ccc(NC(=O)C2=C(C)NC(SCc3ccccc3)=N[C@@H]2c2ccc(O)cc2O)cc1 ZINC000049053342 563200158 /nfs/dbraw/zinc/20/01/58/563200158.db2.gz HGHKZQFWOAHCDL-XMMPIXPASA-N 0 0 459.571 5.253 1 10 JKCFRN CC(C)Cn1c2ccc([C@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3 ZINC000049111502 563202311 /nfs/dbraw/zinc/20/23/11/563202311.db2.gz RBIBLTVKXKUJGZ-XMMPIXPASA-N 0 0 468.601 5.435 1 10 JKCFRN CCCCCn1c2ccc([C@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000049785964 563203872 /nfs/dbraw/zinc/20/38/72/563203872.db2.gz BKGLPAQWGRAOEM-RUZDIDTESA-N 0 0 482.628 5.969 1 10 JKCFRN CCOc1cc(C)c(Nc2ccnc(N3CCN(c4ccc(OC)cc4)C(C)(C)C3)n2)cc1C(C)C ZINC000053184385 563205133 /nfs/dbraw/zinc/20/51/33/563205133.db2.gz VNDPXVQUPZITOZ-UHFFFAOYSA-N 0 0 489.664 6.165 1 10 JKCFRN COc1ccc(N2CCN(c3nccc(Nc4cc(-c5ccccc5)ccc4C)n3)CC2(C)C)cc1 ZINC000053184465 563205149 /nfs/dbraw/zinc/20/51/49/563205149.db2.gz IIMRPLRPRGUCPX-UHFFFAOYSA-N 0 0 479.628 6.309 1 10 JKCFRN CCCCC[C@H](O)C[C@@H](CCc1cc(CN2CCCC2=O)c(O)c(OC2CCCC2)c1)OC(C)=O ZINC000085627627 291580972 /nfs/dbraw/zinc/58/09/72/291580972.db2.gz XLUUSWCDRNBSFS-UKILVPOCSA-N 0 0 489.653 5.032 1 10 biogenic,in-vitro JKCFRN COc1cc([C@@H]2C[C@H](O)[C@H]3CC[C@@H](c4ccc(O)c(CCC(C)C)c4)C[C@@H]3O2)cc(O)c1O ZINC000085596402 560063461 /nfs/dbraw/zinc/06/34/61/560063461.db2.gz JOBCVQVHSPADRU-PAUNGYRCSA-N 0 0 456.579 5.175 1 10 biogenic,in-vitro JKCFRN CC(C)=CCC/C(C)=C/C[C@]1(O)C(=O)c2cc(O)c(C)c(O)c2C(=O)[C@]1(Cl)CC=C(C)C ZINC000013369363 560215041 /nfs/dbraw/zinc/21/50/41/560215041.db2.gz VGHMRYUOZDKQTD-QTDPTHNZSA-N 0 0 460.998 5.933 1 10 in-vitro JKCFRN CCCC(=O)Oc1c(OC(=O)CCC)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1 ZINC000014721716 560224991 /nfs/dbraw/zinc/22/49/91/560224991.db2.gz FFPZYYPNTLAVJE-UHFFFAOYSA-N 0 0 466.486 5.254 1 10 biogenic,in-vitro JKCFRN COc1c(OC(C)C)c(OC(C)C)c2oc(=O)n3c2c1[C@@H](c1ccccc1-n1c(C)ccc1C)C=C3 ZINC000001650071 562922335 /nfs/dbraw/zinc/92/23/35/562922335.db2.gz SQDBJFZSESMJDJ-OAQYLSRUSA-N 0 0 488.584 6.201 1 10 JKCFRN CCCCCC[C@]1(C)NC(c2ccc3c(c2)OCO3)=C[C@@H](c2cc(Br)ccc2O)N1 ZINC000002935199 562926210 /nfs/dbraw/zinc/92/62/10/562926210.db2.gz DQXXXVXOKIJOAB-GBXCKJPGSA-N 0 0 473.411 5.845 1 10 JKCFRN CCOc1cccc([C@@H]2C=C(c3ccc4c(c3)OCO4)N[C@H](c3ccccc3Cl)N2)c1O ZINC000002934367 562926218 /nfs/dbraw/zinc/92/62/18/562926218.db2.gz XMEIMLIUEUQKKC-CPJSRVTESA-N 0 0 450.922 5.147 1 10 JKCFRN Oc1ccc(Cl)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(Br)cc2)N1 ZINC000002934348 562926247 /nfs/dbraw/zinc/92/62/47/562926247.db2.gz ZPPLRLHTNMGBSS-WMZHIEFXSA-N 0 0 485.765 5.511 1 10 JKCFRN CCOc1cccc([C@H]2C=C(c3ccc4c(c3)OCO4)N[C@@H](c3cccc(Br)c3)N2)c1O ZINC000002936545 562926250 /nfs/dbraw/zinc/92/62/50/562926250.db2.gz XJOFHPOQVDDVOG-CJFMBICVSA-N 0 0 495.373 5.256 1 10 JKCFRN CCOc1cccc([C@H]2C=C(c3ccc4c(c3)OCO4)N[C@H](c3cccc(Br)c3)N2)c1O ZINC000002936549 562926267 /nfs/dbraw/zinc/92/62/67/562926267.db2.gz XJOFHPOQVDDVOG-NLFFAJNJSA-N 0 0 495.373 5.256 1 10 JKCFRN Oc1ccc(Cl)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(C(F)(F)F)cc2)N1 ZINC000002935650 562926268 /nfs/dbraw/zinc/92/62/68/562926268.db2.gz PWJXIDWHNKJAMM-AUSIDOKSSA-N 0 0 474.866 5.767 1 10 JKCFRN Oc1ccc(Cl)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(C(F)(F)F)cc2)N1 ZINC000002935658 562926271 /nfs/dbraw/zinc/92/62/71/562926271.db2.gz PWJXIDWHNKJAMM-CVDCTZTESA-N 0 0 474.866 5.767 1 10 JKCFRN Cc1ccc(C)n1-c1ccccc1[C@@H]1C=Cn2c(=O)oc3c2c1c(O)c(OC(C)C)c3OC(C)C ZINC000005580666 562934286 /nfs/dbraw/zinc/93/42/86/562934286.db2.gz UGEGFQOQXXVKQD-FQEVSTJZSA-N 0 0 474.557 5.898 1 10 JKCFRN Nc1nc(Cl)c(/N=N/c2ccc(Cl)cc2)c(NC[C@]2(CO)CC[C@@H](CCc3ccccc3)C2)n1 ZINC000006018557 562936372 /nfs/dbraw/zinc/93/63/72/562936372.db2.gz FGBCMWFHUAMCNL-IURZUOPPSA-N 0 0 499.446 6.605 1 10 JKCFRN O=C1/C(=C/c2ccco2)N=C(c2ccccc2)N1c1cc2cc(Sc3ccccc3)ccc2[nH]1 ZINC000006040769 562936638 /nfs/dbraw/zinc/93/66/38/562936638.db2.gz BGAAASLCWGIBDS-BWAHOGKJSA-N 0 0 461.546 6.747 1 10 JKCFRN COC(=O)[C@]1(C)CC[C@@]2(C)CC[C@@]3(C)C4=CCc5c(C)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@H]2C1 ZINC000008674074 562950394 /nfs/dbraw/zinc/95/03/94/562950394.db2.gz GAPWCQHXCIXKLV-VNRVAFBPSA-N 0 0 466.662 6.732 1 10 JKCFRN COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CCc5c(C)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1 ZINC000013298673 562961951 /nfs/dbraw/zinc/96/19/51/562961951.db2.gz GAPWCQHXCIXKLV-WXPPGMDDSA-N 0 0 466.662 6.732 1 10 JKCFRN C[C@H](Cc1cc(O)c(O)cc1Br)[C@@H](C)Cc1cc(O)c(O)cc1Br ZINC000013474189 562966696 /nfs/dbraw/zinc/96/66/96/562966696.db2.gz RPWAFUHXMZVHEN-AOOOYVTPSA-N 0 0 460.162 5.091 1 10 JKCFRN Cc1cccc(C(=O)Oc2cccc3c2C(=O)c2cccc(OC(=O)c4cccc(C)c4)c2C3=O)c1 ZINC000013558882 562974514 /nfs/dbraw/zinc/97/45/14/562974514.db2.gz YELBRMUWGHTMAG-UHFFFAOYSA-N 0 0 476.484 5.517 1 10 JKCFRN C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1OC3(CC=C12)C(=O)c1ccccc1C3=O ZINC000013651627 562981680 /nfs/dbraw/zinc/98/16/80/562981680.db2.gz YDDMVFCGNZXICY-LSYYVWMOSA-N 0 0 466.512 5.284 1 10 JKCFRN CN(C)c1ccc(CN(Cc2cccc(-c3cc[nH]n3)c2)C(=O)Nc2c(F)cc(F)cc2F)cc1 ZINC000013780000 562991706 /nfs/dbraw/zinc/99/17/06/562991706.db2.gz YKPWIOMOALIGCF-UHFFFAOYSA-N 0 0 479.506 5.794 1 10 JKCFRN COc1ccc([C@H]2C=CCN(Cc3ccc(N(C)C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018099408 563014426 /nfs/dbraw/zinc/01/44/26/563014426.db2.gz HDPOTAKAJXRKDQ-MUUNZHRXSA-N 0 0 473.592 5.042 3 10 JKCFRN COc1cccc2c1nc1ccccc1c2Nc1ccc(NP(=O)(OC)OC)cc1OC ZINC000025999408 563021236 /nfs/dbraw/zinc/02/12/36/563021236.db2.gz SLTJHYJAKQLDRW-UHFFFAOYSA-N 0 0 453.435 5.962 1 10 JKCFRN CNC(=O)c1cccc2c1nc1ccccc1c2Nc1ccc(NP(=O)(OC)OC)cc1OC ZINC000025999399 563021290 /nfs/dbraw/zinc/02/12/90/563021290.db2.gz KQEGVXLLMOFKPF-UHFFFAOYSA-N 0 0 480.461 5.313 1 10 JKCFRN CCS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3c(C)cccc32)c(OC)c1 ZINC000026840101 563036770 /nfs/dbraw/zinc/03/67/70/563036770.db2.gz TYYLNUBFXVALTM-UHFFFAOYSA-N 0 0 466.519 5.118 1 10 JKCFRN O=C([O-])CCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000026847342 563037195 /nfs/dbraw/zinc/03/71/95/563037195.db2.gz PNBKHMOWWWRPBX-UHFFFAOYSA-N 0 0 476.536 6.793 1 10 JKCFRN O=C([O-])CCCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000026850029 563037268 /nfs/dbraw/zinc/03/72/68/563037268.db2.gz ZYIRVXYGEJDNHP-UHFFFAOYSA-N 0 0 490.563 7.183 1 10 JKCFRN O=C(c1ccccc1)c1ccc(NCc2ccccc2)c2c1NC(c1ccccc1)(c1ccccc1)CO2 ZINC000027559238 563046652 /nfs/dbraw/zinc/04/66/52/563046652.db2.gz HYDPGJBIXXCUIM-UHFFFAOYSA-N 0 0 496.610 7.278 1 10 JKCFRN CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C(=O)C1=O ZINC000027656575 563049217 /nfs/dbraw/zinc/04/92/17/563049217.db2.gz VPDIBJPZUOSJAQ-VXNPDHBKSA-N 0 0 470.694 5.499 1 10 JKCFRN CC1(CCOCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O ZINC000028520621 563066266 /nfs/dbraw/zinc/06/62/66/563066266.db2.gz PDLXYDNYMGGLJH-UHFFFAOYSA-N 0 0 469.368 5.901 1 10 JKCFRN CC1(CC(=O)c2ccc(F)cc2F)C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O ZINC000028520905 563066307 /nfs/dbraw/zinc/06/63/07/563066307.db2.gz VGNXKLSJMRNWSC-UHFFFAOYSA-N 0 0 489.305 5.846 1 10 JKCFRN CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NCCc2ccc(O)c(O)c2)c1 ZINC000028649182 563073661 /nfs/dbraw/zinc/07/36/61/563073661.db2.gz UDDHDIVLBAHMBI-UHFFFAOYSA-N 0 0 499.692 6.785 1 10 JKCFRN COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@H]1c1ccccc1Cl ZINC000028653374 563074214 /nfs/dbraw/zinc/07/42/14/563074214.db2.gz REDFYTRFPGENIC-NRFANRHFSA-N 0 0 451.979 5.911 1 10 JKCFRN COc1cc([C@H]2CC(c3ccc(O)c(C)c3)=NN2C(=S)Nc2ccccc2C)cc(OC)c1OC ZINC000028653282 563074217 /nfs/dbraw/zinc/07/42/17/563074217.db2.gz HOLSGPDPIUSDOB-JOCHJYFZSA-N 0 0 491.613 5.583 1 10 JKCFRN CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S ZINC000028703318 563074961 /nfs/dbraw/zinc/07/49/61/563074961.db2.gz OJCDFANJSDQKEK-LFVJCYFKSA-N 0 0 461.608 6.066 1 10 JKCFRN Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc2c(C)cc(=O)[nH]c2c1 ZINC000028822673 563081233 /nfs/dbraw/zinc/08/12/33/563081233.db2.gz OYNLMVLQBRULQZ-UHFFFAOYSA-N 0 0 454.957 6.835 1 10 JKCFRN Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1cccc(S(C)(=O)=O)c1 ZINC000028822620 563081248 /nfs/dbraw/zinc/08/12/48/563081248.db2.gz PNMUEHSTRDUQJM-UHFFFAOYSA-N 0 0 496.426 6.198 1 10 JKCFRN C[C@@H]1N=C(c2ccccc2Cl)c2c(NN=C3C(Cl)=CC(=O)C=C3Cl)cccc2NC1=O ZINC000029125476 563094679 /nfs/dbraw/zinc/09/46/79/563094679.db2.gz RDEBHAJGLJNSKF-LGWXLZMOSA-N 0 0 473.747 6.946 1 10 JKCFRN C[C@H]1N=C(c2ccccc2Cl)c2c(NN=C3C(Cl)=CC(=O)C=C3Cl)cccc2NC1=O ZINC000029125477 563094715 /nfs/dbraw/zinc/09/47/15/563094715.db2.gz RDEBHAJGLJNSKF-UZQYBIKJSA-N 0 0 473.747 6.946 1 10 JKCFRN CC(C)Cn1c2ccc(C(=O)c3ccsc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000029125619 563094757 /nfs/dbraw/zinc/09/47/57/563094757.db2.gz JDUMVZKYGAMGIV-UHFFFAOYSA-N 0 0 494.620 5.486 1 10 JKCFRN COc1cc2c(/C=C3/C(=O)Nc4ccc(Cl)cc43)c(Cl)n(Cc3ccccc3)c2cc1C ZINC000033917581 563111317 /nfs/dbraw/zinc/11/13/17/563111317.db2.gz IZGYDLPNAWUCBU-CIAFOILYSA-N 0 0 463.364 6.806 1 10 JKCFRN CCCCN(Cc1cc(Cl)ccc1O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000034946797 563117536 /nfs/dbraw/zinc/11/75/36/563117536.db2.gz KJVVCZBQRYYDRM-UHFFFAOYSA-N 0 0 455.826 6.165 1 10 JKCFRN CCCn1c2ccc(NC(=O)c3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000036338927 563126421 /nfs/dbraw/zinc/12/64/21/563126421.db2.gz LTODPVHJLQHTAF-UHFFFAOYSA-N 0 0 495.608 5.261 1 10 JKCFRN CC(C)(C)c1cc(C2=NN[C@@H](c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2)cc(C(C)(C)C)c1O ZINC000038749010 563135366 /nfs/dbraw/zinc/13/53/66/563135366.db2.gz GYTQBGJHUMYKDB-XMMPIXPASA-N 0 0 478.721 7.727 1 10 JKCFRN Oc1ccc2cc1Oc1cccc(c1)C[C@H](O)c1cc(O)c(O)c(c1)Oc1ccc(cc1)CC2 ZINC000040395012 563139009 /nfs/dbraw/zinc/13/90/09/563139009.db2.gz ZAHMLOUXKOSHPA-DEOSSOPVSA-N 0 0 456.494 5.763 1 10 JKCFRN CCOC(=O)[C@@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(OC)c2)cc1 ZINC000040403104 563139710 /nfs/dbraw/zinc/13/97/10/563139710.db2.gz MOQAWLMPEZTUFL-FEHYVKGCSA-N 0 0 486.572 5.629 1 10 JKCFRN CCOC(=O)[C@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccccc2)cc1 ZINC000040405222 563139985 /nfs/dbraw/zinc/13/99/85/563139985.db2.gz ZUDRZARDCNDWOW-PWQPNNMMSA-N 0 0 456.546 5.620 1 10 JKCFRN CCOC(=O)[C@@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccccc2)cc1 ZINC000040405225 563139991 /nfs/dbraw/zinc/13/99/91/563139991.db2.gz ZUDRZARDCNDWOW-VXXBUXGOSA-N 0 0 456.546 5.620 1 10 JKCFRN COc1ccc(CNC(=O)CN2C(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4)o3)SC2=S)cc1 ZINC000040894995 563153791 /nfs/dbraw/zinc/15/37/91/563153791.db2.gz RWXUTQDZJPQCJH-MTJSOVHGSA-N 0 0 499.013 5.126 1 10 JKCFRN CN(CC(=O)N[C@@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O)Cc1ccccc1 ZINC000040901311 563154805 /nfs/dbraw/zinc/15/48/05/563154805.db2.gz KIXKEGHHHIMOIX-DEOSSOPVSA-N 0 0 480.395 5.585 1 10 JKCFRN CN(C)c1cccc(OCC(=O)N[C@H](c2ccccc2Cl)c2cc(Cl)c3cccnc3c2O)c1 ZINC000040913505 563154939 /nfs/dbraw/zinc/15/49/39/563154939.db2.gz MLWHNGAUZRVXSM-XMMPIXPASA-N 0 0 496.394 5.598 1 10 JKCFRN COc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccc1C(=O)NCc1ccc(O)c(O)c1 ZINC000043020264 563164965 /nfs/dbraw/zinc/16/49/65/563164965.db2.gz HYNHGGRFOORNDD-UHFFFAOYSA-N 0 0 481.508 5.013 1 10 JKCFRN O=C1c2ccccc2C(=O)C12[C@@H](c1ccc(-c3ccc(O)cc3)cc1)CC(=O)C[C@H]2c1ccccc1 ZINC000045260518 563183220 /nfs/dbraw/zinc/18/32/20/563183220.db2.gz QIKHPTDGSQQKIH-URLMMPGGSA-N 0 0 472.540 6.355 1 10 JKCFRN O=C1c2c(c(Cl)c(Cl)c(Cl)c2Cl)C(=O)N1c1cccc(/C=C/c2ccc(O)c(O)c2)c1 ZINC000045290161 563184864 /nfs/dbraw/zinc/18/48/64/563184864.db2.gz WZEUOZFLJDPKMG-SNAWJCMRSA-N 0 0 495.145 6.682 1 10 JKCFRN CCCCN(Cc1cc(Br)cc(Br)c1O)C(=S)Nc1ccccc1 ZINC000045337604 563190536 /nfs/dbraw/zinc/19/05/36/563190536.db2.gz NTRKLEJSJWDUKK-UHFFFAOYSA-N 0 0 472.246 5.916 1 10 JKCFRN Cc1ccc(NC(=O)C2=C(C)NC(SCc3ccccc3)=N[C@H]2c2ccc(O)cc2O)cc1 ZINC000049053346 563200186 /nfs/dbraw/zinc/20/01/86/563200186.db2.gz HGHKZQFWOAHCDL-DEOSSOPVSA-N 0 0 459.571 5.253 1 10 JKCFRN COc1ccc(N2CCCN(c3nc4ncn(C)c4c(Nc4cc(C(C)(C)C)ccc4C)n3)CC2)cc1 ZINC000049112714 563202528 /nfs/dbraw/zinc/20/25/28/563202528.db2.gz RANSDWOMMFYOAX-UHFFFAOYSA-N 0 0 499.663 5.438 1 10 JKCFRN CCN(CC)c1cc(C)c(Nc2ccnc(N3CCN(c4ccc(OC)cc4)C(C)(C)C3)n2)cc1C ZINC000053193306 563205220 /nfs/dbraw/zinc/20/52/20/563205220.db2.gz VZQNJZHDCDKTSG-UHFFFAOYSA-N 0 0 488.680 5.797 1 10 JKCFRN COc1ccc(N2CCN(c3nc4cc[nH]c4c(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1 ZINC000053239432 563205283 /nfs/dbraw/zinc/20/52/83/563205283.db2.gz UEQAIEGJMRTKEC-UHFFFAOYSA-N 0 0 498.675 6.421 1 10 JKCFRN CN(C)c1ccc([C@H]2SCC(=O)N2c2nnc(Cn3c4ccccc4c4ccccc43)o2)cc1 ZINC000053243916 563205435 /nfs/dbraw/zinc/20/54/35/563205435.db2.gz SANXNKXTOZVXEQ-RUZDIDTESA-N 0 0 469.570 5.070 1 10 JKCFRN Cc1cc2nc(NCCCN=[N+]=[N-])n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C ZINC000053294603 563205601 /nfs/dbraw/zinc/20/56/01/563205601.db2.gz UABHZWPISKANQM-UHFFFAOYSA-N 0 0 490.652 6.949 1 10 JKCFRN CN(C)c1ccc([C@H]2SCC(=O)N2c2nnc(Cn3c4ccccc4c4ccccc43)s2)cc1 ZINC000053294949 563205619 /nfs/dbraw/zinc/20/56/19/563205619.db2.gz OJQPNFRAXXHBMD-RUZDIDTESA-N 0 0 485.638 5.539 1 10 JKCFRN COc1ccc([C@H]2COc3cc4c(c(O)c3C2=O)C=C[C@@](C)(CCC=C(C)C)O4)c(O)c1O ZINC000014559514 291591899 /nfs/dbraw/zinc/59/18/99/291591899.db2.gz BFGWTNSLVFLZPM-WGDIFIGCSA-N 0 0 452.503 5.082 1 10 biogenic,in-vitro JKCFRN Oc1ccc2c(c1O)Oc1ccc(cc1)CCCCc1ccc(c(O)c1O)Oc1ccc(cc1)CC2 ZINC000085529874 291604849 /nfs/dbraw/zinc/60/48/49/291604849.db2.gz ILEFSIBYMPFUFQ-UHFFFAOYSA-N 0 0 484.548 6.758 1 10 biogenic,in-vitro JKCFRN O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@@H](c1ccc(Br)cc1)[C@@H]1CC=C[C@H]21 ZINC000003671143 194358719 /nfs/dbraw/zinc/35/87/19/194358719.db2.gz XEDPWZUJSGAHKG-MZKRTTBSSA-N 0 0 464.790 7.160 2 10 JKCFRN C[C@H]1C[C@H]2[C@H](c3ccccc3)NC(=S)N[C@]23Oc2c(O)c(O)ccc2[C@@H](c2ccccc2)[C@@H]3C1 ZINC000012417621 524974383 /nfs/dbraw/zinc/97/43/83/524974383.db2.gz SPOYDIYBWAWZLV-ZUGPOQIPSA-N 0 0 472.610 5.200 2 10 JKCFRN CC(C)=CCCc1c(=O)c2c(O)cc3c(c2oc1-c1cc(O)c(O)cc1O)C=CC(C)(C)O3 ZINC000095485991 560061809 /nfs/dbraw/zinc/06/18/09/560061809.db2.gz HCFVHHXYLWEKCW-UHFFFAOYSA-N 0 0 450.487 5.365 1 10 biogenic,in-vitro JKCFRN Oc1cccc2c1Oc1cccc(c1)CCc1cc(O)c(O)c(c1)Oc1ccc(cc1)[C@H](O)C2 ZINC000014587014 560222527 /nfs/dbraw/zinc/22/25/27/560222527.db2.gz QBIZUKZOKBDSKL-XMMPIXPASA-N 0 0 456.494 5.763 1 10 biogenic,in-vitro JKCFRN CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)Oc1c(cc(O)c(O)c1CC=C(C)C)O2 ZINC000015251982 560229641 /nfs/dbraw/zinc/22/96/41/560229641.db2.gz LPILTZUCZVFKIO-LICLKQGHSA-N 0 0 480.557 6.578 1 10 biogenic,in-vitro JKCFRN COc1cc(/C=C2\N=C(c3ccccc3)N(c3nc4ccccc4s3)C2=O)cc(OC)c1OC ZINC000001659177 562922890 /nfs/dbraw/zinc/92/28/90/562922890.db2.gz YLPZPHIILRZBGO-UYRXBGFRSA-N 0 0 471.538 5.157 1 10 JKCFRN CCOc1cccc([C@@H]2C=C(c3ccc4c(c3)OCO4)N[C@H](c3ccc(Br)cc3)N2)c1O ZINC000002934343 562926133 /nfs/dbraw/zinc/92/61/33/562926133.db2.gz NHJWASKIHQMQNO-CPJSRVTESA-N 0 0 495.373 5.256 1 10 JKCFRN CCOc1cccc([C@H]2C=C(c3ccc4c(c3)OCO4)N[C@H](c3ccc(Br)cc3)N2)c1O ZINC000002934341 562926156 /nfs/dbraw/zinc/92/61/56/562926156.db2.gz NHJWASKIHQMQNO-NLFFAJNJSA-N 0 0 495.373 5.256 1 10 JKCFRN Oc1ccc(Br)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(Cl)cc2)N1 ZINC000002934323 562926203 /nfs/dbraw/zinc/92/62/03/562926203.db2.gz PVDZFCAGVSMZOV-WMZHIEFXSA-N 0 0 485.765 5.511 1 10 JKCFRN CCCCCC[C@@]1(C)NC(c2ccc3c(c2)OCO3)=C[C@@H](c2cc(Br)ccc2O)N1 ZINC000002935201 562926278 /nfs/dbraw/zinc/92/62/78/562926278.db2.gz DQXXXVXOKIJOAB-RDPSFJRHSA-N 0 0 473.411 5.845 1 10 JKCFRN CCCCCC[C@]1(C)NC(c2ccc3c(c2)OCO3)=C[C@H](c2cc(Br)ccc2O)N1 ZINC000002935196 562926289 /nfs/dbraw/zinc/92/62/89/562926289.db2.gz DQXXXVXOKIJOAB-HYBUGGRVSA-N 0 0 473.411 5.845 1 10 JKCFRN Oc1ccc(Cl)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2c(F)cccc2Cl)N1 ZINC000002936807 562926315 /nfs/dbraw/zinc/92/63/15/562926315.db2.gz IJIXTOCPZFLYCE-FDDCHVKYSA-N 0 0 459.304 5.541 1 10 JKCFRN Oc1ccc(Cl)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2c(F)cccc2Cl)N1 ZINC000002936809 562926357 /nfs/dbraw/zinc/92/63/57/562926357.db2.gz IJIXTOCPZFLYCE-MBSDFSHPSA-N 0 0 459.304 5.541 1 10 JKCFRN Oc1ccc(Cl)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2c(F)cccc2Cl)N1 ZINC000002936805 562926381 /nfs/dbraw/zinc/92/63/81/562926381.db2.gz IJIXTOCPZFLYCE-JPYJTQIMSA-N 0 0 459.304 5.541 1 10 JKCFRN COc1ccc(OC)c2sc(N3C(=O)/C(=C/c4ccc(SC)cc4)N=C3c3ccccc3)nc21 ZINC000006019444 562936439 /nfs/dbraw/zinc/93/64/39/562936439.db2.gz MQHLQSLVPPXQHH-CYVLTUHYSA-N 0 0 487.606 5.870 1 10 JKCFRN O=C1/C(=C/c2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)N1c1nc2c(cc(Cl)cc2Cl)s1 ZINC000006019461 562936473 /nfs/dbraw/zinc/93/64/73/562936473.db2.gz YEGSJAYFWULONC-ZDLGFXPLSA-N 0 0 495.347 6.346 1 10 JKCFRN CC(C)c1ccccc1NC(=O)COC(=O)CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S ZINC000008692005 562954224 /nfs/dbraw/zinc/95/42/24/562954224.db2.gz SPUFIZQJQIIKKB-VMIYJPFUSA-N 0 0 494.638 5.139 3 10 JKCFRN Cc1oc(-c2ccccc2NC(=O)c2ccsc2)nc1CN(C)Cc1ccc2c(c1)CCCN2C ZINC000012077949 562958951 /nfs/dbraw/zinc/95/89/51/562958951.db2.gz MGHZJWOMCXUJAE-UHFFFAOYSA-N 0 0 486.641 5.978 1 10 JKCFRN Cc1ccc(NC(=O)c2ccc(/N=N/N(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1 ZINC000013553267 562973293 /nfs/dbraw/zinc/97/32/93/562973293.db2.gz XMZXIXKACCBNIE-QNEJGDQOSA-N 0 0 452.522 5.403 1 10 JKCFRN Cc1c(COc2cccc(Cl)c2)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 ZINC000013762082 562990334 /nfs/dbraw/zinc/99/03/34/562990334.db2.gz IPCICTNTEIMIRU-UHFFFAOYSA-N 0 0 469.965 6.228 1 10 JKCFRN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(N)cc1 ZINC000013828641 562999045 /nfs/dbraw/zinc/99/90/45/562999045.db2.gz IHEQAUBKMDENDD-AREMUKBSSA-N 0 0 455.514 5.216 1 10 JKCFRN CC(C)=CCCC(C)=CCc1c(O)c(O)ccc1[C@@H]1CC(=O)c2c(O)c(CC=C(C)C)c(O)cc2O1 ZINC000014615810 563006081 /nfs/dbraw/zinc/00/60/81/563006081.db2.gz SZHDIKOQLFZADP-XBPZWBIKSA-N 0 0 492.612 6.959 1 10 biogenic,in-vitro JKCFRN COc1ccc([C@H]2COc3c4c(cc(O)c3C2=O)O[C@@](C)(CCC=C(C)C)C=C4)c(O)c1O ZINC000015122165 563011156 /nfs/dbraw/zinc/01/11/56/563011156.db2.gz UHIRAJMFBJREAS-QUGAMOGWSA-N 0 0 452.503 5.082 1 10 biogenic,in-vitro JKCFRN COc1ccc([C@@H]2C=CCN(Cc3ccc(N(C)C)cc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000017780480 563014297 /nfs/dbraw/zinc/01/42/97/563014297.db2.gz HDPOTAKAJXRKDQ-NDEPHWFRSA-N 0 0 473.592 5.042 3 10 JKCFRN CNC(=O)c1cccc2c1nc1ccccc1c2Nc1ccc(NP(=O)(OC)OC)cc1 ZINC000025999423 563021252 /nfs/dbraw/zinc/02/12/52/563021252.db2.gz PJNZCBJIXMETTK-UHFFFAOYSA-N 0 0 450.435 5.304 1 10 JKCFRN CCCN(C)/N=N/c1ccc2c(c1)nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000026841174 563036856 /nfs/dbraw/zinc/03/68/56/563036856.db2.gz CAVPOEOWTIEJNU-SJCQXOIGSA-N 0 0 492.605 5.852 1 10 JKCFRN CCCCOc1cccc2c1nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000026935934 563037446 /nfs/dbraw/zinc/03/74/46/563037446.db2.gz KFOFDELKSZKEPV-UHFFFAOYSA-N 0 0 465.575 5.691 1 10 JKCFRN CC(=O)c1ccc2c(c1)C(=O)c1c(C(C)=O)cccc1C2=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000027521852 563045015 /nfs/dbraw/zinc/04/50/15/563045015.db2.gz QYAQNCJHIOEOEM-OCEACIFDSA-N 0 0 472.413 6.336 1 10 JKCFRN O[C@]1(C(F)(F)F)CC(c2ccc(-c3ccccc3)cc2)=NN1c1ccnc2cc(Cl)ccc21 ZINC000028568400 563070065 /nfs/dbraw/zinc/07/00/65/563070065.db2.gz ZKKJNQIXZJYUGV-DEOSSOPVSA-N 0 0 467.878 6.421 1 10 JKCFRN COC(=O)c1c2c(oc3c2C(=O)c2ccccc2C3=O)c2ccccc2c1OCc1ccncc1 ZINC000028569299 563070398 /nfs/dbraw/zinc/07/03/98/563070398.db2.gz IQYHACQZJCPEJF-UHFFFAOYSA-N 0 0 463.445 5.122 1 10 JKCFRN CC(C)(C)OC(=O)NCCCCCCCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000028642479 563072978 /nfs/dbraw/zinc/07/29/78/563072978.db2.gz PCGWBTYJIYRUAE-UHFFFAOYSA-N 0 0 488.628 6.468 1 10 JKCFRN COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@@H]1c1ccccc1Cl ZINC000028653372 563074222 /nfs/dbraw/zinc/07/42/22/563074222.db2.gz REDFYTRFPGENIC-OAQYLSRUSA-N 0 0 451.979 5.911 1 10 JKCFRN COc1ccc([C@@H]2CC(c3ccc(O)c(C)c3)=NN2C(=S)Nc2ccccc2C)cc1OC ZINC000028653270 563074243 /nfs/dbraw/zinc/07/42/43/563074243.db2.gz HGBZLVIOCRPYGL-QFIPXVFZSA-N 0 0 461.587 5.574 1 10 JKCFRN COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@@H]1c1ccc(OC)c(OC)c1 ZINC000028653353 563074256 /nfs/dbraw/zinc/07/42/56/563074256.db2.gz JCAHKJJDKFYGFD-OAQYLSRUSA-N 0 0 477.586 5.275 1 10 JKCFRN Cc1ccc(-c2cc(Br)ccc2OCc2ccccc2)n1-c1ccc(S(C)(=O)=O)cc1 ZINC000028822623 563081201 /nfs/dbraw/zinc/08/12/01/563081201.db2.gz TXTLDKZQCRNXMV-UHFFFAOYSA-N 0 0 496.426 6.198 1 10 JKCFRN C[C@@H]1N=C(c2ccccc2Cl)c2c(NN=C3C=CC(=O)C=C3Br)cccc2NC1=O ZINC000029125474 563094741 /nfs/dbraw/zinc/09/47/41/563094741.db2.gz GGWGAEPFCVYRDI-MYPJCRPXSA-N 0 0 483.753 6.402 1 10 JKCFRN C[C@H]1N=C(c2ccccc2Cl)c2c(NN=C3C=CC(=O)c4ccccc43)cccc2NC1=O ZINC000029125563 563094833 /nfs/dbraw/zinc/09/48/33/563094833.db2.gz ZYKDWJUSPMNVRZ-HHTGOCALSA-N 0 0 454.917 6.792 1 10 JKCFRN Cc1ccccc1NS(=O)(=O)c1cccc2c(NC(=O)/C=C/c3ccc(O)c(O)c3)cccc21 ZINC000034074718 563112095 /nfs/dbraw/zinc/11/20/95/563112095.db2.gz QGQSMDFIBQTYHF-FYWRMAATSA-N 0 0 474.538 5.012 1 10 JKCFRN O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2O)S/C1=C\c1ccccc1Cl ZINC000040404695 563139848 /nfs/dbraw/zinc/13/98/48/563139848.db2.gz MVUMOMBFMYUQBG-VLDJDNEVSA-N 0 0 459.958 5.867 1 10 JKCFRN CCOC(=O)[C@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccccc2OC)cc1 ZINC000040898003 563154263 /nfs/dbraw/zinc/15/42/63/563154263.db2.gz CFBMDECFEBMRPQ-QGYCSVRKSA-N 0 0 486.572 5.629 1 10 JKCFRN CCOC(=O)[C@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(O)c2)cc1 ZINC000040899510 563154547 /nfs/dbraw/zinc/15/45/47/563154547.db2.gz COXZFDKDTFUVFN-PWQPNNMMSA-N 0 0 472.545 5.326 1 10 JKCFRN Cc1c(C(=O)c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000040951468 563159646 /nfs/dbraw/zinc/15/96/46/563159646.db2.gz KBOXKWIEELOTQJ-UHFFFAOYSA-N 0 0 485.392 5.638 1 10 JKCFRN CCN1c2ccc(S(=O)(=O)Nc3ccc(/N=N/c4ccccc4)cc3)c3cccc(c23)C1=O ZINC000041091352 563162640 /nfs/dbraw/zinc/16/26/40/563162640.db2.gz AADSJPKBOIGAAW-CYYJNZCTSA-N 0 0 456.527 6.036 1 10 JKCFRN CCCCN(Cc1cc(Br)cc(Br)c1O)C(=O)Nc1ccccc1 ZINC000045337984 563190706 /nfs/dbraw/zinc/19/07/06/563190706.db2.gz BKAKEQNATCRPPB-UHFFFAOYSA-N 0 0 456.178 5.751 1 10 JKCFRN CCCn1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3 ZINC000049036726 563198981 /nfs/dbraw/zinc/19/89/81/563198981.db2.gz UUBXBQZHBPECIP-QHCPKHFHSA-N 0 0 454.574 5.189 1 10 JKCFRN CCCn1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000049046129 563199350 /nfs/dbraw/zinc/19/93/50/563199350.db2.gz ILSOSVAUZNKTQH-QHCPKHFHSA-N 0 0 454.574 5.189 1 10 JKCFRN CC(C)CCn1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000049045649 563199357 /nfs/dbraw/zinc/19/93/57/563199357.db2.gz SOUHFBZAPCCBDY-VWLOTQADSA-N 0 0 482.628 5.825 1 10 JKCFRN CC(C)Cn1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000049045641 563199362 /nfs/dbraw/zinc/19/93/62/563199362.db2.gz VHQCXUVWFNWJBR-DEOSSOPVSA-N 0 0 468.601 5.435 1 10 JKCFRN Cc1ccc(N=Nc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)C3c5ccccc5C4c4ccccc43)cc2)cc1 ZINC000049116519 563202914 /nfs/dbraw/zinc/20/29/14/563202914.db2.gz VKROFTSSNDRLLK-OJPQSPOMSA-N 0 0 469.544 6.807 1 10 JKCFRN COc1ccc(N2CCN(c3nccc(Nc4cc(C(C)(C)C)ccc4Cl)n3)CC2(C)C)cc1 ZINC000053175189 563205163 /nfs/dbraw/zinc/20/51/63/563205163.db2.gz IHRWOVFZDQEOFB-UHFFFAOYSA-N 0 0 480.056 6.285 1 10 JKCFRN CCN(CC)c1cc(C)c(Nc2ccnc(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1C ZINC000053184441 563205165 /nfs/dbraw/zinc/20/51/65/563205165.db2.gz UNKQANYJFVEGAZ-UHFFFAOYSA-N 0 0 460.626 5.018 1 10 JKCFRN CN(C)c1ccc(CNC(=O)[C@@H]2Cc3c(nccc3-c3ccccc3Oc3ccccc3)O2)cc1 ZINC000061906701 563210527 /nfs/dbraw/zinc/21/05/27/563210527.db2.gz ODEQYJREHGKDPA-MHZLTWQESA-N 0 0 465.553 5.227 3 10 JKCFRN COc1cc(-c2oc3cc(=O)cc4oc(-c5ccc(O)c(O)c5)cc(c2O)c43)cc(OC)c1O ZINC000095617883 1139983507 /nfs/dbraw/zinc/98/35/07/1139983507.db2.gz WFTCHKAQOPLTQR-UHFFFAOYSA-O 0 0 463.418 5.339 1 10 in-man JKCFRN C[C@H]1C[C@@H]2[C@H](c3ccccc3)c3ccc(O)c(O)c3O[C@]23NC(=S)N[C@@H](c2ccccc2)[C@@H]3C1 ZINC000012417620 524864137 /nfs/dbraw/zinc/86/41/37/524864137.db2.gz SPOYDIYBWAWZLV-IZVPRBSASA-N 0 0 472.610 5.200 2 10 JKCFRN COc1c(O)c(O)cc2c1C=C[C@H]1[C@H](O)[C@@H]3CC[C@@H](c4ccc(O)c(CCC(C)C)c4)C[C@@H]3O[C@H]21 ZINC000085596386 560063435 /nfs/dbraw/zinc/06/34/35/560063435.db2.gz BNXFJJIGAIDAHS-KTJWPRBFSA-N 0 0 480.601 5.428 1 10 biogenic,in-vitro JKCFRN CO[C@@H]1Cc2cccc(c2)Oc2c(ccc(O)c2O)CCc2ccc(cc2)Oc2cc1cc(O)c2O ZINC000033832412 560088321 /nfs/dbraw/zinc/08/83/21/560088321.db2.gz OTBAZAYHHTYKFG-RUZDIDTESA-N 0 0 486.520 6.122 1 10 biogenic,in-vitro JKCFRN CN(C)c1ccc(/C(F)=C(F)/C(F)=C(F)/C(F)=C(\F)c2ccc(Br)cc2)cc1 ZINC000001655358 562922716 /nfs/dbraw/zinc/92/27/16/562922716.db2.gz DOEIIWUESIRGGI-HZDHKWBCSA-N 0 0 462.231 7.581 1 10 JKCFRN COC(=O)c1c2c(ccc1O)n(Cc1ccc(Cl)cc1Cl)c1c2C(=O)c2ccccc2C1=O ZINC000001663095 562923157 /nfs/dbraw/zinc/92/31/57/562923157.db2.gz 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CC(C)=CCCC(C)=CCc1c(O)c(O)ccc1[C@@H]1CC(=O)c2c(O)c3c(cc2O1)OC(C)(C)C=C3 ZINC000043207925 563168929 /nfs/dbraw/zinc/16/89/29/563168929.db2.gz NWOAUZRIIYJJIS-AVQBUJNVSA-N 0 0 490.596 6.929 1 10 JKCFRN CCOC(=O)c1c2ccc(C[NH2+]C3CCCCC3)c([O-])c2sc1NC(=O)c1ccccc1 ZINC000045202283 563178573 /nfs/dbraw/zinc/17/85/73/563178573.db2.gz XHMISPXJPBKCQU-UHFFFAOYSA-N 0 0 452.576 5.458 1 10 JKCFRN CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cc3c(cc1I)OCO3)N2 ZINC000045254458 563182454 /nfs/dbraw/zinc/18/24/54/563182454.db2.gz OSFYLANTAARCNY-HKZYLEAXSA-N 0 0 459.283 5.049 1 10 JKCFRN O=C1c2c(c(Cl)c(Cl)c(Cl)c2Cl)C(=O)N1c1ccccc1CCc1ccc(O)c(O)c1 ZINC000045298758 563185207 /nfs/dbraw/zinc/18/52/07/563185207.db2.gz NUIRGDYSUOJTOH-UHFFFAOYSA-N 0 0 497.161 6.297 1 10 JKCFRN Cc1nn(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1N=Nc1ccc(Cl)cc1 ZINC000045315201 563187337 /nfs/dbraw/zinc/18/73/37/563187337.db2.gz GUNHSNKZUMAULR-OCEACIFDSA-N 0 0 450.882 5.703 1 10 JKCFRN CC(C)CCCCCCCCCCCCCCCCCCCOC(=O)c1cccc(O)c1O ZINC000045337514 563190517 /nfs/dbraw/zinc/19/05/17/563190517.db2.gz XHAJOICBJURAOT-UHFFFAOYSA-N 0 0 462.715 8.932 1 10 JKCFRN Cc1ccc(O)c(C2=NN(C(=S)Nc3ccccc3)[C@H](c3ccc(N4CCOCC4)cc3)C2)c1 ZINC000049034859 563198617 /nfs/dbraw/zinc/19/86/17/563198617.db2.gz BRRPTHIODVDBAQ-VWLOTQADSA-N 0 0 472.614 5.085 1 10 JKCFRN CCCn1c2ccc([C@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000049046133 563199365 /nfs/dbraw/zinc/19/93/65/563199365.db2.gz ILSOSVAUZNKTQH-HSZRJFAPSA-N 0 0 454.574 5.189 1 10 JKCFRN CCCCn1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3 ZINC000049047296 563199520 /nfs/dbraw/zinc/19/95/20/563199520.db2.gz NBZQJLYIHAVGNE-DEOSSOPVSA-N 0 0 468.601 5.579 1 10 JKCFRN CCCCCn1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000049785963 563203834 /nfs/dbraw/zinc/20/38/34/563203834.db2.gz BKGLPAQWGRAOEM-VWLOTQADSA-N 0 0 482.628 5.969 1 10 JKCFRN CCOc1cc(C)c(Nc2ccnc(N3CCN(c4ccc(OC)cc4)C(C)(C)C3)n2)cc1C ZINC000053184379 563205115 /nfs/dbraw/zinc/20/51/15/563205115.db2.gz UCNRFSAPXDVXBW-UHFFFAOYSA-N 0 0 461.610 5.350 1 10 JKCFRN COc1ccc(N2CCN(c3nc4nc[nH]c4c(Nc4cc(C(C)(C)C)ccc4C)n3)CC2(C)C)cc1 ZINC000053239477 563205346 /nfs/dbraw/zinc/20/53/46/563205346.db2.gz PPQXTGDQNFFVMX-UHFFFAOYSA-N 0 0 499.663 5.816 1 10 JKCFRN CN(C)c1ccc([C@@H]2SCC(=O)N2c2nnc(Cn3c4ccccc4c4ccccc43)s2)cc1 ZINC000053294953 563205609 /nfs/dbraw/zinc/20/56/09/563205609.db2.gz OJQPNFRAXXHBMD-VWLOTQADSA-N 0 0 485.638 5.539 1 10 JKCFRN CC[C@@H]1CCCN(c2ccc(C3=C[C@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 ZINC000058508286 563206799 /nfs/dbraw/zinc/20/67/99/563206799.db2.gz DLWOXMGOAOFZST-UKPGIYTDSA-N 0 0 451.610 6.792 1 10 JKCFRN CN(C)c1ccc(CNC(=O)[C@H]2Cc3c(nccc3-c3ccccc3Oc3ccccc3)O2)cc1 ZINC000061906702 563210537 /nfs/dbraw/zinc/21/05/37/563210537.db2.gz ODEQYJREHGKDPA-HHHXNRCGSA-N 0 0 465.553 5.227 3 10 JKCFRN CN(C)c1ccc(/N=N\c2ccccc2C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1 ZINC000018125837 522138477 /nfs/dbraw/zinc/13/84/77/522138477.db2.gz KLPGQKLHBQALKA-FLWNBWAVSA-N 0 0 470.451 5.982 1 10 JKCFRN C[C@@H]1C[C@H]2[C@H](c3ccccc3)NC(=S)N[C@]23Oc2c(O)c(O)ccc2[C@@H](c2ccccc2)[C@@H]3C1 ZINC000012417623 525513694 /nfs/dbraw/zinc/51/36/94/525513694.db2.gz SPOYDIYBWAWZLV-BBOADEKRSA-N 0 0 472.610 5.200 2 10 JKCFRN CCCCCc1cccc(CCc2c(O)c(O)c3c(O)cccc3c2/C=C/c2ccc(O)c(O)c2)c1 ZINC000085569231 560069968 /nfs/dbraw/zinc/06/99/68/560069968.db2.gz PTQMFYRNTFNVPF-NTCAYCPXSA-N 0 0 484.592 7.056 1 10 biogenic,in-vitro JKCFRN COc1ccc(OC)c2sc(N3C(=O)/C(=C/c4ccc(N(C)C)cc4)N=C3c3ccccc3)nc21 ZINC000001089797 562919693 /nfs/dbraw/zinc/91/96/93/562919693.db2.gz NGWMAPOKKPWLIJ-SILNSSARSA-N 0 0 484.581 5.214 1 10 JKCFRN Cc1ccc(C)n1-c1ccccc1[C@H]1C=Cn2c(=O)oc3c2c1c(O)c(OC(C)C)c3OC(C)C ZINC000001650070 562922385 /nfs/dbraw/zinc/92/23/85/562922385.db2.gz UGEGFQOQXXVKQD-HXUWFJFHSA-N 0 0 474.557 5.898 1 10 JKCFRN CS[C@]12c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3CC(C)(C)CN1C(=O)[C@@H]2Oc1ccccc1 ZINC000001862072 562923756 /nfs/dbraw/zinc/92/37/56/562923756.db2.gz JOQMPQQBTPGPFD-OZXSUGGESA-N 0 0 477.586 5.082 1 10 JKCFRN Oc1ccc(Br)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(Cl)cc2)N1 ZINC000002934321 562926146 /nfs/dbraw/zinc/92/61/46/562926146.db2.gz PVDZFCAGVSMZOV-XXBNENTESA-N 0 0 485.765 5.511 1 10 JKCFRN CCOc1cccc([C@H]2C=C(c3ccc4c(c3)OCO4)N[C@@H](c3ccccc3Cl)N2)c1O ZINC000002934362 562926275 /nfs/dbraw/zinc/92/62/75/562926275.db2.gz XMEIMLIUEUQKKC-CJFMBICVSA-N 0 0 450.922 5.147 1 10 JKCFRN CCOc1cccc([C@@H]2C=C(c3ccc4c(c3)OCO4)N[C@@H](c3ccccc3Cl)N2)c1O ZINC000002934364 562926276 /nfs/dbraw/zinc/92/62/76/562926276.db2.gz XMEIMLIUEUQKKC-NBGIEHNGSA-N 0 0 450.922 5.147 1 10 JKCFRN CCOc1cccc([C@@H]2C=C(c3ccc4c(c3)OCO4)N[C@H](c3cccc(Br)c3)N2)c1O ZINC000002936551 562926335 /nfs/dbraw/zinc/92/63/35/562926335.db2.gz XJOFHPOQVDDVOG-CPJSRVTESA-N 0 0 495.373 5.256 1 10 JKCFRN CCCSc1ccc2[nH]c(N3C(=O)/C(=C/c4ccc(SC)cc4)N=C3c3ccccc3)cc2c1 ZINC000006040773 562936659 /nfs/dbraw/zinc/93/66/59/562936659.db2.gz AYCSBUBFBOIHHL-XYGWBWBKSA-N 0 0 483.662 7.226 1 10 JKCFRN CCn1c(=S)[nH]nc1-c1ccc(N=NNc2ccc(C3N=NC(=S)N3CC)cc2)cc1 ZINC000006040686 562936660 /nfs/dbraw/zinc/93/66/60/562936660.db2.gz OSYVDUIEHYXQPQ-UHFFFAOYSA-N 0 0 451.585 5.305 1 10 JKCFRN COc1cccc(C(=O)N[C@H](c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2O)c1 ZINC000006427112 562937315 /nfs/dbraw/zinc/93/73/15/562937315.db2.gz SAFJDSNNTHRFSY-OAQYLSRUSA-N 0 0 487.770 6.429 1 10 JKCFRN CCCCOC(=O)Oc1cccc2c1C(=O)c1c(OC(=O)OCCCC)cc(C)cc1C2=O ZINC000013454770 562965003 /nfs/dbraw/zinc/96/50/03/562965003.db2.gz SDTJSAWZIVGESX-UHFFFAOYSA-N 0 0 454.475 5.401 1 10 JKCFRN Cc1ccc(C(=O)Oc2cccc3c2C(=O)c2cccc(OC(=O)c4ccc(C)cc4)c2C3=O)cc1 ZINC000013558883 562974449 /nfs/dbraw/zinc/97/44/49/562974449.db2.gz DDVPKYAXLZBBBV-UHFFFAOYSA-N 0 0 476.484 5.517 1 10 JKCFRN CCN1c2ccccc2C=C/C1=C\C=C\c1ccc2cc(NC(=O)CCCCC(=O)[O-])ccc2[n+]1CC ZINC000013677268 562983547 /nfs/dbraw/zinc/98/35/47/562983547.db2.gz JWUFEKDJUGDVFR-UHFFFAOYSA-O 0 0 496.631 6.181 1 10 JKCFRN Cc1ccc(N(CC(=O)N=NC2c3ccccc3NC2=O)S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000013677350 562983593 /nfs/dbraw/zinc/98/35/93/562983593.db2.gz FUILVOSYSLIWPS-QVIHXGFCSA-N 0 0 498.564 5.841 1 10 JKCFRN O=C(c1ccc(C(F)(F)F)cc1)n1c2cc(O)c(O)cc2c2c1c(O)c(O)cc2Br ZINC000013737766 562986372 /nfs/dbraw/zinc/98/63/72/562986372.db2.gz OIWBRMBUCIORMG-UHFFFAOYSA-N 0 0 482.208 5.087 1 10 JKCFRN CCn1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)[n+](CCCC(=O)[O-])c2nc3ccccc3nc21 ZINC000013822031 562997815 /nfs/dbraw/zinc/99/78/15/562997815.db2.gz IONYRXHXPXXTKR-UHFFFAOYSA-O 0 0 482.608 5.081 1 10 JKCFRN Cn1ncc2c1cccc2NC(=O)NCc1ccc(N2[C@H]3CC[C@@H]2CCC3)cc1Cc1ccccc1 ZINC000014973598 563010029 /nfs/dbraw/zinc/01/00/29/563010029.db2.gz XUNMUXMUMCRUEK-PLQXJYEYSA-N 0 0 479.628 6.007 1 10 JKCFRN Nc1cc2c(cccc2NC(=O)NCc2ccc(N3[C@H]4CC[C@@H]3CCC4)c(C(F)(F)F)c2)cn1 ZINC000014973501 563010062 /nfs/dbraw/zinc/01/00/62/563010062.db2.gz OAJMGASRCHZLLA-HDICACEKSA-N 0 0 469.511 5.679 1 10 JKCFRN Clc1ccc(/N=N/c2nc3ccccc3nc2/N=N/c2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000017210303 563013740 /nfs/dbraw/zinc/01/37/40/563013740.db2.gz ZKUBKMHWDIWXSW-QAVVBOBSSA-N 0 0 476.154 9.074 1 10 JKCFRN O=C(c1ccncc1)n1nc(-c2ccccc2)c(/N=N/c2ccccc2[N+](=O)[O-])c1-c1ccccc1 ZINC000017215692 563013896 /nfs/dbraw/zinc/01/38/96/563013896.db2.gz PSPUIRZKSLZWMI-QVIHXGFCSA-N 0 0 474.480 6.624 1 10 JKCFRN CC[C@@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCN(c3cc(Cl)cc(Cl)c3)CC1)CC2 ZINC000026171998 563023424 /nfs/dbraw/zinc/02/34/24/563023424.db2.gz XKPMRMVKUDKXCU-WAIKUNEKSA-N 0 0 490.475 5.447 1 10 JKCFRN CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026840502 563036808 /nfs/dbraw/zinc/03/68/08/563036808.db2.gz FQIDKWRVUMTZJT-UHFFFAOYSA-N 0 0 478.574 6.362 1 10 JKCFRN CCCC(=O)N(c1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3c(C)cccc32)cc1)S(C)(=O)=O ZINC000026846648 563037133 /nfs/dbraw/zinc/03/71/33/563037133.db2.gz SREMFCWJAVGVOI-UHFFFAOYSA-N 0 0 492.557 5.441 1 10 JKCFRN Cc1ccc2c(nc3cc([N+](=O)[O-])ccc3c2Nc2ccc(NS(C)(=O)=O)cc2C)c1C ZINC000026848474 563037264 /nfs/dbraw/zinc/03/72/64/563037264.db2.gz KJIRDRFDUYTOPD-UHFFFAOYSA-N 0 0 450.520 5.337 1 10 JKCFRN CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(OC)cccc32)c(OC)c1 ZINC000026848456 563037290 /nfs/dbraw/zinc/03/72/90/563037290.db2.gz GFCNNYCFAOYFRT-UHFFFAOYSA-N 0 0 465.575 5.691 1 10 JKCFRN COc1ccc(-c2[nH]c3ccccc3c2CCNC(=O)CCCc2ccc(N)cc2)cc1OC ZINC000027559452 563046739 /nfs/dbraw/zinc/04/67/39/563046739.db2.gz JMLCULCFJFESLS-UHFFFAOYSA-N 0 0 457.574 5.116 1 10 JKCFRN COc1cccc2c1nc1cc(Cl)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1N(C)C ZINC000027731946 563050812 /nfs/dbraw/zinc/05/08/12/563050812.db2.gz DQLWFMLYRHWDRA-UHFFFAOYSA-N 0 0 470.982 5.231 1 10 JKCFRN O[C@@]1(C(F)(F)F)CC(c2ccc(-c3ccccc3)cc2)=NN1c1ccnc2cc(Cl)ccc21 ZINC000028568399 563070027 /nfs/dbraw/zinc/07/00/27/563070027.db2.gz ZKKJNQIXZJYUGV-XMMPIXPASA-N 0 0 467.878 6.421 1 10 JKCFRN CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)N1CCc2cc(O)c(O)cc2[C@H]1C ZINC000028651387 563073940 /nfs/dbraw/zinc/07/39/40/563073940.db2.gz CPUDPGFVPOFHSC-RCRIYMNJSA-N 0 0 489.700 8.021 1 10 JKCFRN COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000028653383 563074233 /nfs/dbraw/zinc/07/42/33/563074233.db2.gz RFIMNSBONCEJHQ-OAQYLSRUSA-N 0 0 462.531 5.166 1 10 JKCFRN Cc1cc(C2=NN(C(=S)Nc3ccccc3C)[C@H](c3c(Cl)cccc3Cl)C2)ccc1O ZINC000028653303 563074249 /nfs/dbraw/zinc/07/42/49/563074249.db2.gz YFCYSRNNPCLGDV-NRFANRHFSA-N 0 0 470.425 6.864 1 10 JKCFRN COc1ccccc1NC(=S)N1N=C(c2ccc(O)c(C)c2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000028653387 563074266 /nfs/dbraw/zinc/07/42/66/563074266.db2.gz RFIMNSBONCEJHQ-NRFANRHFSA-N 0 0 462.531 5.166 1 10 JKCFRN COc1cc2c(/C=C3/C(=O)Nc4ccc(Cl)cc43)c(Cl)n(Cc3ccc(Cl)cc3)c2cc1C ZINC000028655926 563074311 /nfs/dbraw/zinc/07/43/11/563074311.db2.gz MEKYKNTWHBWPSY-SRZZPIQSSA-N 0 0 497.809 7.460 1 10 JKCFRN Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(S(C)(=O)=O)cc1 ZINC000028822622 563081218 /nfs/dbraw/zinc/08/12/18/563081218.db2.gz RCNMZZLPJHJYAW-UHFFFAOYSA-N 0 0 451.975 6.089 1 10 JKCFRN Cc1c(=O)[nH]c(SC/C=C/c2ccc(N(C)C)cc2)nc1Cc1c(Cl)cccc1Cl ZINC000028862942 563083370 /nfs/dbraw/zinc/08/33/70/563083370.db2.gz SVBYMERPPVSVNC-AATRIKPKSA-N 0 0 460.430 5.847 1 10 JKCFRN CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCC[C@H]2N(C)c1ccc(OC)c2ccccc21 ZINC000029052923 563093154 /nfs/dbraw/zinc/09/31/54/563093154.db2.gz CIGDMCHLABXMIY-MUUNZHRXSA-N 0 0 480.652 7.558 1 10 JKCFRN C[C@H]1N=C(c2ccccc2Cl)c2c(NN=C3C=CC(=O)C=C3Br)cccc2NC1=O ZINC000029125475 563094692 /nfs/dbraw/zinc/09/46/92/563094692.db2.gz GGWGAEPFCVYRDI-RNFPRRLTSA-N 0 0 483.753 6.402 1 10 JKCFRN CC(C)Cn1c2ccc(C(=O)c3ccco3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000029125577 563094812 /nfs/dbraw/zinc/09/48/12/563094812.db2.gz XJMISLGXDHARNX-UHFFFAOYSA-N 0 0 478.552 5.017 1 10 JKCFRN CC(C)Cn1c2ccc(C(=O)c3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000029125924 563095011 /nfs/dbraw/zinc/09/50/11/563095011.db2.gz LQJWIHDIHIPJGC-UHFFFAOYSA-N 0 0 494.620 5.486 1 10 JKCFRN COc1cc(-c2ccc(-c3ccc(/N=N/c4ccccn4)c(OC)c3)o2)ccc1/N=N/c1ccccn1 ZINC000029129725 563096796 /nfs/dbraw/zinc/09/67/96/563096796.db2.gz QAXFLYCTFDSUAQ-FMWAKIAMSA-N 0 0 490.523 8.252 1 10 JKCFRN Cc1cc(C)n(CCOCC2(C)COC(c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)n1 ZINC000029218817 563098773 /nfs/dbraw/zinc/09/87/73/563098773.db2.gz NPFQLQXGFQIKSD-UHFFFAOYSA-N 0 0 472.589 5.326 1 10 JKCFRN CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(Br)cccc21 ZINC000029468883 563104455 /nfs/dbraw/zinc/10/44/55/563104455.db2.gz QTINQDOWJBPOPI-UHFFFAOYSA-N 0 0 471.380 5.307 1 10 JKCFRN O=C1NC(=S)S/C1=C\c1cc(-c2csc3ccccc32)ccc1OCc1ccccc1 ZINC000036184607 563123659 /nfs/dbraw/zinc/12/36/59/563123659.db2.gz OGEIQYYMXKHXRF-QRVIBDJDSA-N 0 0 459.617 6.636 1 10 JKCFRN CCOC(=O)[C@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccc(C)cc2)cc1 ZINC000040394214 563138623 /nfs/dbraw/zinc/13/86/23/563138623.db2.gz LLDMVONPUCWKNG-QGYCSVRKSA-N 0 0 470.573 5.929 1 10 JKCFRN Oc1ccc2cc1Oc1cccc(c1)C[C@@H](O)c1cc(O)c(O)c(c1)Oc1ccc(cc1)CC2 ZINC000040395011 563139014 /nfs/dbraw/zinc/13/90/14/563139014.db2.gz ZAHMLOUXKOSHPA-XMMPIXPASA-N 0 0 456.494 5.763 1 10 JKCFRN CCOC(=O)[C@@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccccc2)cc1 ZINC000040405219 563139953 /nfs/dbraw/zinc/13/99/53/563139953.db2.gz ZUDRZARDCNDWOW-HXPDSULBSA-N 0 0 456.546 5.620 1 10 JKCFRN Cc1ccc([C@@H](NC(=O)CNc2cccc(N(C)C)c2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040405283 563140081 /nfs/dbraw/zinc/14/00/81/563140081.db2.gz USFYCWLZNZFATL-RUZDIDTESA-N 0 0 474.992 5.286 1 10 JKCFRN Cc1nnc(-c2ccc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)c(C)c2)o1 ZINC000040429518 563143371 /nfs/dbraw/zinc/14/33/71/563143371.db2.gz NCEXHVFUAONAAE-UHFFFAOYSA-N 0 0 468.557 5.418 1 10 JKCFRN CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@](C)(F)/C=C/[C@]12O[C@@]1(C)C(=O)c1ccccc1C2=O ZINC000040662266 563147387 /nfs/dbraw/zinc/14/73/87/563147387.db2.gz UGWHWCYPGVOKBI-DFICNWPGSA-N 0 0 484.696 8.317 1 10 JKCFRN COc1cc([C@@H]2CC(=O)c3c(O)c(C/C=C(\C)CCC=C(C)C)c(O)cc3O2)cc(O)c1O ZINC000040872708 563151532 /nfs/dbraw/zinc/15/15/32/563151532.db2.gz UKCODVXNYJFPIN-OMKLEDIQSA-N 0 0 454.519 5.459 1 10 JKCFRN COc1ccc([C@@H](NC(=O)COc2ccc(C)cc2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040891741 563153068 /nfs/dbraw/zinc/15/30/68/563153068.db2.gz LTYMSJUIMSJPOV-XMMPIXPASA-N 0 0 462.933 5.195 1 10 JKCFRN O=C(CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC1=S)NCc1ccc(F)cc1 ZINC000040894617 563153716 /nfs/dbraw/zinc/15/37/16/563153716.db2.gz JTXCBSQITLRRPH-JAIQZWGSSA-N 0 0 486.977 5.257 1 10 JKCFRN CCOC(=O)[C@@]1(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2ccccc2OC)cc1 ZINC000040898013 563154273 /nfs/dbraw/zinc/15/42/73/563154273.db2.gz CFBMDECFEBMRPQ-FEHYVKGCSA-N 0 0 486.572 5.629 1 10 JKCFRN CCOC(=O)[C@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(O)c2)cc1 ZINC000040899505 563154530 /nfs/dbraw/zinc/15/45/30/563154530.db2.gz COXZFDKDTFUVFN-CSVRKRCMSA-N 0 0 472.545 5.326 1 10 JKCFRN CCOC(=O)[C@@]1(C(C)=O)[C@H](c2ccc(N(C)C)cc2)N1c1ccc(/N=N/c2cccc(O)c2)cc1 ZINC000040899508 563154553 /nfs/dbraw/zinc/15/45/53/563154553.db2.gz COXZFDKDTFUVFN-HXPDSULBSA-N 0 0 472.545 5.326 1 10 JKCFRN CN(CC(=O)N[C@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O)c1ccccc1 ZINC000040900737 563154700 /nfs/dbraw/zinc/15/47/00/563154700.db2.gz XJCKHMZTPACHIO-HSZRJFAPSA-N 0 0 466.368 5.589 1 10 JKCFRN CCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cc2)c1C ZINC000040918926 563156444 /nfs/dbraw/zinc/15/64/44/563156444.db2.gz KTEYJBNCXYMANR-UHFFFAOYSA-N 0 0 451.510 5.454 1 10 JKCFRN CN(C)c1cccc(OCC(=O)N[C@H](c2cccc(F)c2)c2cc(Cl)c3cccnc3c2O)c1 ZINC000040919228 563156651 /nfs/dbraw/zinc/15/66/51/563156651.db2.gz ILVQPUIRTIFTRS-XMMPIXPASA-N 0 0 479.939 5.084 1 10 JKCFRN O=C(COc1ccccc1)N[C@@H](c1cc(Cl)c2cccnc2c1O)c1ccccc1C(F)(F)F ZINC000040933601 563156920 /nfs/dbraw/zinc/15/69/20/563156920.db2.gz VBSRQSPMXGMAKT-JOCHJYFZSA-N 0 0 486.877 5.897 1 10 JKCFRN COc1ccc([C@@H](NC(=O)COc2ccc(Cl)c(C)c2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040935492 563157733 /nfs/dbraw/zinc/15/77/33/563157733.db2.gz RNNIXVAWQNHZMR-XMMPIXPASA-N 0 0 497.378 5.849 1 10 JKCFRN COc1ccc(F)cc1C(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C ZINC000040949689 563159220 /nfs/dbraw/zinc/15/92/20/563159220.db2.gz BVCWEXFYPSDGGF-UHFFFAOYSA-N 0 0 498.963 5.132 1 10 JKCFRN Cc1c(C(=O)c2ccc(C)cc2)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000040950076 563159329 /nfs/dbraw/zinc/15/93/29/563159329.db2.gz GDZQFOHTLPJYBU-UHFFFAOYSA-N 0 0 464.974 5.293 1 10 JKCFRN O=C1c2c(c(Cl)c(Cl)c(Cl)c2Cl)C(=O)N1c1ccc(/C=C/c2ccc(O)c(O)c2)cc1 ZINC000045262031 563183361 /nfs/dbraw/zinc/18/33/61/563183361.db2.gz TXVRGWLYTBYDLP-OWOJBTEDSA-N 0 0 495.145 6.682 1 10 JKCFRN NC1=NN=C(NN=C2C(=O)C=Cc3ccccc32)C1=NNc1ccc(N=Nc2ccccc2)cc1 ZINC000045318495 563187731 /nfs/dbraw/zinc/18/77/31/563187731.db2.gz SPAHPJBNTGSNMH-HUJTUVDHSA-N 0 0 461.489 8.097 1 10 JKCFRN Cc1ccc(O)c(C2=NN(C(=S)Nc3ccccc3)[C@@H](c3ccc(N4CCOCC4)cc3)C2)c1 ZINC000049034861 563198572 /nfs/dbraw/zinc/19/85/72/563198572.db2.gz BRRPTHIODVDBAQ-RUZDIDTESA-N 0 0 472.614 5.085 1 10 JKCFRN COc1ccc(N2CCN(c3nc4ncn(C)c4c(Nc4cc(C(C)(C)C)ccc4C)n3)CC2)cc1 ZINC000049067733 563200844 /nfs/dbraw/zinc/20/08/44/563200844.db2.gz WHQAATWJZFYPOM-UHFFFAOYSA-N 0 0 485.636 5.048 1 10 JKCFRN Oc1ccc(Cl)cc1C1=NN(C(=S)Nc2ccccc2)[C@@H](c2ccc(N3CCOCC3)cc2)C1 ZINC000049089780 563201993 /nfs/dbraw/zinc/20/19/93/563201993.db2.gz FZVRDRCUSFQMCN-XMMPIXPASA-N 0 0 493.032 5.430 1 10 JKCFRN Oc1ccc(Cl)cc1C1=NN(C(=S)Nc2ccccc2)[C@H](c2ccc(N3CCOCC3)cc2)C1 ZINC000049089779 563202032 /nfs/dbraw/zinc/20/20/32/563202032.db2.gz FZVRDRCUSFQMCN-DEOSSOPVSA-N 0 0 493.032 5.430 1 10 JKCFRN CC(C)Cn1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1c-4cnn1C)C(=O)NC3 ZINC000049111500 563202322 /nfs/dbraw/zinc/20/23/22/563202322.db2.gz RBIBLTVKXKUJGZ-DEOSSOPVSA-N 0 0 468.601 5.435 1 10 JKCFRN Cc1ccc(N=Nc2ccc(N3C(=O)[C@H]4[C@H](C3=O)C3c5ccccc5C4c4ccccc43)cc2)cc1 ZINC000049116523 563202912 /nfs/dbraw/zinc/20/29/12/563202912.db2.gz VKROFTSSNDRLLK-MHMOYRRVSA-N 0 0 469.544 6.807 1 10 JKCFRN CCc1nc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cn2c1N(C)Cc1ccc(N(C)C)cc1 ZINC000061906300 563210478 /nfs/dbraw/zinc/21/04/78/563210478.db2.gz ATMDKGKWBGOXPV-UHFFFAOYSA-N 0 0 494.643 5.053 3 10 JKCFRN