smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1c2c(sc1NC(C)=O)/C(=N/OC(=O)c1cccc(I)c1)CCC2 ZINC000000847310 551549170 /nfs/dbraw/zinc/54/91/70/551549170.db2.gz GTRPLMIGGRRYER-HZHRSRAPSA-N 0 0 526.352 4.385 40 30 KIEBRN COc1ccc(OC)c(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)c1 ZINC000000887873 551560605 /nfs/dbraw/zinc/56/06/05/551560605.db2.gz YOFVRQOFQPJDAP-UHFFFAOYSA-N 0 0 501.568 4.466 40 30 KIEBRN COc1ccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)c(OC)c1 ZINC000000887879 551560573 /nfs/dbraw/zinc/56/05/73/551560573.db2.gz JWLNNWVYFGJEDZ-UHFFFAOYSA-N 0 0 501.568 4.466 40 30 KIEBRN COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4cc(C)n(-c5ccccc5)c4C)c(=O)n32)c(OC)c1 ZINC000001063024 551601244 /nfs/dbraw/zinc/60/12/44/551601244.db2.gz OUKSHCPYIUTBNY-PIXWUVMMSA-N 0 0 527.646 4.249 40 30 KIEBRN N#Cc1ccc(NC(=O)N2CCC(c3nc4c(nnn4Cc4c(Cl)cccc4Cl)c(=O)[nH]3)CC2)cc1 ZINC000001238061 551629972 /nfs/dbraw/zinc/62/99/72/551629972.db2.gz MTNMVQLSEVFGBV-UHFFFAOYSA-N 0 0 523.384 4.153 40 30 KIEBRN CC(C)(C)c1ccc(Cn2nnc3c2nc(C2CCN(C(=O)Nc4ccc(C#N)cc4)CC2)[nH]c3=O)cc1 ZINC000001324695 551642572 /nfs/dbraw/zinc/64/25/72/551642572.db2.gz KVQXYXQNFZGYNR-UHFFFAOYSA-N 0 0 510.602 4.144 40 30 KIEBRN CC(C)(C)c1ccc(Cn2nnc3c2nc(C2CCN(C(=O)Nc4cccc(C#N)c4)CC2)[nH]c3=O)cc1 ZINC000001355293 551647638 /nfs/dbraw/zinc/64/76/38/551647638.db2.gz JMIIVQCWRPRWLG-UHFFFAOYSA-N 0 0 510.602 4.144 40 30 KIEBRN Cc1c(N2C(=O)C(=O)C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000001436835 551671452 /nfs/dbraw/zinc/67/14/52/551671452.db2.gz BCYNDBSAKACDIO-DEOSSOPVSA-N 0 0 510.506 4.176 40 30 KIEBRN Cc1c(N2C(=O)C(=O)C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000001436836 551671414 /nfs/dbraw/zinc/67/14/14/551671414.db2.gz BCYNDBSAKACDIO-XMMPIXPASA-N 0 0 510.506 4.176 40 30 KIEBRN COc1cc([C@H]2c3cc(OC)c(OC)cc3[C@H](Nc3ccc(C#N)cc3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1O ZINC000001487361 551682927 /nfs/dbraw/zinc/68/29/27/551682927.db2.gz WGEAIKSPJFUISL-YQMHAVPBSA-N 0 0 516.550 4.386 40 30 KIEBRN COC1C[C@]23O[C@@]2(C1)[C@H]1C=C[C@@H]3N(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)OCC(Cl)(Cl)Cl ZINC000001579317 551684990 /nfs/dbraw/zinc/68/49/90/551684990.db2.gz JEZJZNFHTFMDFO-SVOMXUAMSA-N 0 0 545.030 4.156 40 30 KIEBRN CCOC(=O)C1=C(C(=O)C(C)(C)C)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)C(C)(C)C)=C(C(=O)OCC)N1 ZINC000001588801 551685277 /nfs/dbraw/zinc/68/52/77/551685277.db2.gz OUSGKBUWHOINOA-UHFFFAOYSA-N 0 0 514.575 4.146 40 30 KIEBRN O=C1C(=NN=c2[nH]c3ccc([N+](=O)[O-])cc3s2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 ZINC000001588836 551685234 /nfs/dbraw/zinc/68/52/34/551685234.db2.gz UOUMMVCGSXDIQE-UHFFFAOYSA-N 0 0 502.537 4.337 40 30 KIEBRN COc1ccccc1NN=C1C(=O)N(c2ccccc2)C(=S)N(c2ccc(I)cc2)C1=O ZINC000001619354 551686286 /nfs/dbraw/zinc/68/62/86/551686286.db2.gz SXSDAWBYZQOQRP-QOMWVZHYSA-N 0 0 556.385 4.433 40 30 KIEBRN COc1ccccc1NN=C1C(=O)N(c2ccc(I)cc2)C(=S)N(c2ccccc2OC)C1=O ZINC000001619360 551686208 /nfs/dbraw/zinc/68/62/08/551686208.db2.gz NDJINWKRWUMNDS-MEFGMAGPSA-N 0 0 586.411 4.441 40 30 KIEBRN N#Cc1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cccc(C#N)c4)C5=O)cc3C2=O)c1 ZINC000001622917 551686484 /nfs/dbraw/zinc/68/64/84/551686484.db2.gz ZBDYMRFBEARASG-UHFFFAOYSA-N 0 0 522.476 4.262 40 30 KIEBRN Cc1ccc(N(CCOS(=O)(=O)c2ccc(C)cc2)CCOS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001631164 551687189 /nfs/dbraw/zinc/68/71/89/551687189.db2.gz HCSUXOOAONBLKJ-UHFFFAOYSA-N 0 0 503.642 4.229 40 30 KIEBRN CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N/c2ccc3ccccc3c2)c(Cl)c1 ZINC000001655559 551688060 /nfs/dbraw/zinc/68/80/60/551688060.db2.gz VNNZTDYPFKLWCI-KOEQRZSOSA-N 0 0 525.048 4.003 40 30 KIEBRN Cc1nc(-c2ccc(/N=C/c3ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc3C)cc2)c(C)s1 ZINC000001655576 551688080 /nfs/dbraw/zinc/68/80/80/551688080.db2.gz DYXKMFCGPJJULY-YZSQISJMSA-N 0 0 565.739 4.245 40 30 KIEBRN CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CC(=C(Br)Br)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C ZINC000001655977 551688356 /nfs/dbraw/zinc/68/83/56/551688356.db2.gz WHQUCYYXNBMFFN-TVKOGGJHSA-N 0 0 572.290 4.172 40 30 KIEBRN CN(C)CCOc1ccccc1NC1=C(Cl)C(=O)C(Nc2ccccc2OCCN(C)C)=C(Cl)C1=O ZINC000001670300 551688567 /nfs/dbraw/zinc/68/85/67/551688567.db2.gz MLWBJUVGWZVXCF-UHFFFAOYSA-N 0 0 533.456 4.144 40 30 KIEBRN Cc1ccc(S(=O)(=O)OCCN(CCOS(=O)(=O)c2ccc(C)cc2)c2ccc(F)cc2)cc1 ZINC000001674680 551688984 /nfs/dbraw/zinc/68/89/84/551688984.db2.gz PPAJAWHZRQDDKD-UHFFFAOYSA-N 0 0 507.605 4.060 40 30 KIEBRN Oc1ccc(Br)cc1/C=N/N=c1/[nH][nH]/c(=N\N=C\c2cc(Br)ccc2O)c2ccccc21 ZINC000001680505 551688944 /nfs/dbraw/zinc/68/89/44/551688944.db2.gz FAWNYOZYTXLRLT-KOZSXFMUSA-N 0 0 556.218 4.302 40 30 KIEBRN O=[N+]([O-])c1cc(/C=N/N=c2/[nH][nH]/c(=N\N=C\c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc32)ccc1Cl ZINC000001680512 551688974 /nfs/dbraw/zinc/68/89/74/551688974.db2.gz YKDXZWZZOBCGOB-KOZSXFMUSA-N 0 0 525.312 4.489 40 30 KIEBRN O=S(=O)(OCC#CCOS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1 ZINC000001724148 551690534 /nfs/dbraw/zinc/69/05/34/551690534.db2.gz XWHYJKFDGHEDDF-UHFFFAOYSA-N 0 0 504.196 4.414 40 30 KIEBRN COc1cc(NC2=C(Cl)C(=O)C(Nc3cc(OC)c(OC)c(OC)c3)=C(Cl)C2=O)cc(OC)c1OC ZINC000001755228 551693517 /nfs/dbraw/zinc/69/35/17/551693517.db2.gz UPWRSUZTVZATDJ-UHFFFAOYSA-N 0 0 539.368 4.315 40 30 KIEBRN C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Cl)ccc4O)c(=O)n32)cc1OCC ZINC000002121216 551770699 /nfs/dbraw/zinc/77/06/99/551770699.db2.gz OARBFKWLJWIRKB-GJFKPFFXSA-N 0 0 555.052 4.121 40 30 KIEBRN C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Cl)ccc4O)c(=O)n32)cc1OCC ZINC000002121222 551770678 /nfs/dbraw/zinc/77/06/78/551770678.db2.gz OARBFKWLJWIRKB-LWUPDDLQSA-N 0 0 555.052 4.121 40 30 KIEBRN C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC ZINC000002159079 551780356 /nfs/dbraw/zinc/78/03/56/551780356.db2.gz KLCQASWBMISHIW-WLGHQHAYSA-N 0 0 555.027 4.002 40 30 KIEBRN C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC ZINC000002159087 551780323 /nfs/dbraw/zinc/78/03/23/551780323.db2.gz KLCQASWBMISHIW-NLZIUFDSSA-N 0 0 555.027 4.002 40 30 KIEBRN C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000002164108 551781565 /nfs/dbraw/zinc/78/15/65/551781565.db2.gz MWVQAZCJDLVLHI-ZDQFFALBSA-N 0 0 569.079 4.424 40 30 KIEBRN C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000002164113 551781590 /nfs/dbraw/zinc/78/15/90/551781590.db2.gz MWVQAZCJDLVLHI-QKSFETHESA-N 0 0 569.079 4.424 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2c(Br)cc(C)cc2Br)nnc1-c1cnccn1 ZINC000002349113 552099770 /nfs/dbraw/zinc/09/97/70/552099770.db2.gz UWYJTGZGCNUKAT-UHFFFAOYSA-N 0 0 524.242 4.485 40 30 KIEBRN C=CCn1c2nnc(SCC(=O)Nc3sc(C)c(CC)c3C(=O)OCC)n2c2ccccc2c1=O ZINC000002639674 552142319 /nfs/dbraw/zinc/14/23/19/552142319.db2.gz YZLURJSJGGIYKT-UHFFFAOYSA-N 0 0 511.629 4.070 40 30 KIEBRN O=C(CO/N=C/c1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000002648107 552145548 /nfs/dbraw/zinc/14/55/48/552145548.db2.gz QMTQNUUNFXJWAW-CVKSISIWSA-N 0 0 506.411 4.030 40 30 KIEBRN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)cc1 ZINC000002682924 552155756 /nfs/dbraw/zinc/15/57/56/552155756.db2.gz VPZGSABFVQPUCD-FOOJEKODSA-N 0 0 506.649 4.085 40 30 KIEBRN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)cc1 ZINC000002682926 552155711 /nfs/dbraw/zinc/15/57/11/552155711.db2.gz VPZGSABFVQPUCD-FVIVVMBBSA-N 0 0 506.649 4.085 40 30 KIEBRN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1 ZINC000002682932 552155679 /nfs/dbraw/zinc/15/56/79/552155679.db2.gz BPJWWMQBOLMTOY-QKSFETHESA-N 0 0 520.676 4.474 40 30 KIEBRN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1 ZINC000002682934 552155700 /nfs/dbraw/zinc/15/57/00/552155700.db2.gz BPJWWMQBOLMTOY-ZDQFFALBSA-N 0 0 520.676 4.474 40 30 KIEBRN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000002683358 552155903 /nfs/dbraw/zinc/15/59/03/552155903.db2.gz QBVZKPSLJQLTHW-ZDQFFALBSA-N 0 0 536.675 4.094 40 30 KIEBRN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000002683360 552155947 /nfs/dbraw/zinc/15/59/47/552155947.db2.gz QBVZKPSLJQLTHW-QKSFETHESA-N 0 0 536.675 4.094 40 30 KIEBRN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC ZINC000002683366 552155936 /nfs/dbraw/zinc/15/59/36/552155936.db2.gz WFQVZQQYAOXWJE-GTWFGUSFSA-N 0 0 550.702 4.482 40 30 KIEBRN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC ZINC000002683368 552155933 /nfs/dbraw/zinc/15/59/33/552155933.db2.gz WFQVZQQYAOXWJE-SJJVXOANSA-N 0 0 550.702 4.482 40 30 KIEBRN COc1cc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)cc(I)c1OCc1ccccc1 ZINC000002742491 552172176 /nfs/dbraw/zinc/17/21/76/552172176.db2.gz JGNGZIPTUXEQDH-DHRITJCHSA-N 0 0 542.381 4.463 40 30 KIEBRN C#CCOc1cc(Br)c(/C=C2\C(=O)N(C)C(=S)N2c2ccc(OCC)cc2)cc1OC ZINC000002799834 552194220 /nfs/dbraw/zinc/19/42/20/552194220.db2.gz STRVGATZTPRJBF-XDHOZWIPSA-N 0 0 501.402 4.473 40 30 KIEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(Br)c1 ZINC000002806102 552195905 /nfs/dbraw/zinc/19/59/05/552195905.db2.gz IDYNZMLPKFQGDY-XFPJRNFQSA-N 0 0 552.487 4.367 40 30 KIEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC(C)C ZINC000002806125 552195909 /nfs/dbraw/zinc/19/59/09/552195909.db2.gz AGKOZJWDZZNKRL-HNKPZJSLSA-N 0 0 501.645 4.383 40 30 KIEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)cc1Br ZINC000002806146 552195875 /nfs/dbraw/zinc/19/58/75/552195875.db2.gz COXGWAZPXVSFKV-XOJPMGEXSA-N 0 0 582.513 4.376 40 30 KIEBRN Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N3C(=O)c4ccccc4C3=O)c(OS(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000003112078 552289581 /nfs/dbraw/zinc/28/95/81/552289581.db2.gz QWRBTUFECKIQFV-UXHLAJHPSA-N 0 0 590.635 4.469 40 30 KIEBRN O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000003165602 552297979 /nfs/dbraw/zinc/29/79/79/552297979.db2.gz DYEZIGNBDFLBPH-VYIQYICTSA-N 0 0 525.428 4.078 40 30 KIEBRN CCN(CC)S(=O)(=O)c1cccc(C(=O)/N=C2/N=C3C=CC(Br)=CN3Cc3ccccc32)c1 ZINC000003167503 552298507 /nfs/dbraw/zinc/29/85/07/552298507.db2.gz ZBWYIBGEUONKPA-SLEBQGDGSA-N 0 0 527.444 4.324 40 30 KIEBRN O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000003169152 552298898 /nfs/dbraw/zinc/29/88/98/552298898.db2.gz LOEBVJHBZRNVSF-VYIQYICTSA-N 0 0 572.428 4.118 40 30 KIEBRN O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000003177255 552300138 /nfs/dbraw/zinc/30/01/38/552300138.db2.gz UUKMZPMHVPQBLV-COOPMVRXSA-N 0 0 539.455 4.468 40 30 KIEBRN CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=C2/N=C3C=CC(Br)=CN3Cc3ccccc32)cc1 ZINC000003177259 552300070 /nfs/dbraw/zinc/30/00/70/552300070.db2.gz HUEBZTISWLKEMR-SLEBQGDGSA-N 0 0 527.444 4.324 40 30 KIEBRN O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000003183502 552300855 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COC(=O)C(=C(NN)C(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1nc2ccc(Cl)cc2[nH]c1=O ZINC000005724020 552507712 /nfs/dbraw/zinc/50/77/12/552507712.db2.gz HBHZLDRKDHJHNJ-QEBVILHTSA-N 0 0 517.156 4.159 40 30 KIEBRN COC(=O)C(=C(NN)C(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1nc2ccc(Cl)cc2[nH]c1=O ZINC000005724021 552507681 /nfs/dbraw/zinc/50/76/81/552507681.db2.gz HBHZLDRKDHJHNJ-REWQWWLZSA-N 0 0 517.156 4.159 40 30 KIEBRN Cc1ccc(NC(=O)/C(C[C@H]2Nc3c(ccc4c3C(=O)c3ccccc3C4=O)N[C@H]2O)=N/NC(C)(C)C)cc1 ZINC000005733201 552508110 /nfs/dbraw/zinc/50/81/10/552508110.db2.gz BZOOJFDLDUNIBX-KUSHMYFVSA-N 0 0 525.609 4.068 40 30 KIEBRN Cc1ccc(NC(=O)/C(C[C@@H]2Nc3c(ccc4c3C(=O)c3ccccc3C4=O)N[C@H]2O)=N/NC(C)(C)C)cc1 ZINC000005733204 552508127 /nfs/dbraw/zinc/50/81/27/552508127.db2.gz BZOOJFDLDUNIBX-USJFKQBHSA-N 0 0 525.609 4.068 40 30 KIEBRN N#Cc1cnn2ccn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)c12 ZINC000005759971 552508895 /nfs/dbraw/zinc/50/88/95/552508895.db2.gz UAJUKYWXZLZMBD-UYIZUTNXSA-N 0 0 576.565 4.213 40 30 KIEBRN N#Cc1cnn2ccn([C@@H]3O[C@@H](COC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)c12 ZINC000005759972 552508872 /nfs/dbraw/zinc/50/88/72/552508872.db2.gz UAJUKYWXZLZMBD-PFWSVGDOSA-N 0 0 576.565 4.213 40 30 KIEBRN N#Cc1cnn2ccn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)c12 ZINC000005759973 552508858 /nfs/dbraw/zinc/50/88/58/552508858.db2.gz UAJUKYWXZLZMBD-CITHKVLSSA-N 0 0 576.565 4.213 40 30 KIEBRN N#Cc1cnn2ccn([C@@H]3O[C@@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)c12 ZINC000005759974 552508870 /nfs/dbraw/zinc/50/88/70/552508870.db2.gz UAJUKYWXZLZMBD-QPXUEMTLSA-N 0 0 576.565 4.213 40 30 KIEBRN Cc1ccc(S(=O)(=O)N/N=C2\C(=O)N(c3ccc(Cl)cc3C)C(=O)C(=O)[C@@H]2c2nc3ccccc3s2)cc1 ZINC000005809322 552509744 /nfs/dbraw/zinc/50/97/44/552509744.db2.gz XDFCXYKCEJLCGO-XLQWAHJQSA-N 0 0 567.048 4.127 40 30 KIEBRN C/C(=N/NS(=O)(=O)c1ccc(C)cc1)[C@@H](C[NH+](C)C)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000005824383 552510421 /nfs/dbraw/zinc/51/04/21/552510421.db2.gz VMIFWOARIZSLAH-CDJBHQMLSA-N 0 0 533.650 4.471 40 30 KIEBRN C/C(=N/NS(=O)(=O)c1ccc(C)cc1)[C@H](C[NH+](C)C)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000005824384 552510355 /nfs/dbraw/zinc/51/03/55/552510355.db2.gz VMIFWOARIZSLAH-BZNBQHIJSA-N 0 0 533.650 4.471 40 30 KIEBRN COc1ccccc1NC(=O)/C(=C\N1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)SC1=S)C(C)=O ZINC000005855730 552511054 /nfs/dbraw/zinc/51/10/54/552511054.db2.gz UUWXOJAFWFZUAS-IEVOMIBLSA-N 0 0 528.608 4.034 40 30 KIEBRN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cn(CC(=O)NC3CC3)c3ccccc23)C1=O ZINC000005947870 552515735 /nfs/dbraw/zinc/51/57/35/552515735.db2.gz ABXZCTJWTSDGLD-UCQKPKSFSA-N 0 0 517.607 4.472 40 30 KIEBRN CC(=O)OC[C@@H]1O[C@H](n2c(C)c(/N=N/c3ccccc3)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005956395 552517275 /nfs/dbraw/zinc/51/72/75/552517275.db2.gz YBULWSINJFBFMG-AEZWXWOASA-N 0 0 598.634 4.377 40 30 KIEBRN CC(=O)OC[C@@H]1O[C@@H](n2c(C)c(/N=N/c3ccccc3)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005956398 552517305 /nfs/dbraw/zinc/51/73/05/552517305.db2.gz YBULWSINJFBFMG-HQADMQDOSA-N 0 0 598.634 4.377 40 30 KIEBRN Cc1c(C#N)c(=S)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccccc2)c1/N=N/c1ccc(Cl)cc1 ZINC000005956481 552517289 /nfs/dbraw/zinc/51/72/89/552517289.db2.gz QHTZOUDAGYKECO-KTDVDIKASA-N 0 0 527.002 4.106 40 30 KIEBRN Cc1c(C#N)c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccccc2)c1/N=N/c1ccc(Cl)cc1 ZINC000005956484 552517267 /nfs/dbraw/zinc/51/72/67/552517267.db2.gz QHTZOUDAGYKECO-IMFIINPMSA-N 0 0 527.002 4.106 40 30 KIEBRN COc1ccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000006136527 552542161 /nfs/dbraw/zinc/54/21/61/552542161.db2.gz SNHQPEAIQPWOBR-UHFFFAOYSA-N 0 0 516.539 4.366 40 30 KIEBRN CC1(C)S/C(=N/N=C/c2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)NC1=O ZINC000006171782 552558677 /nfs/dbraw/zinc/55/86/77/552558677.db2.gz XTRWHBAGLVIRBN-UFFVCSGVSA-N 0 0 561.277 4.311 40 30 KIEBRN Cc1ccc(Nc2nc(N=NCc3cc(Cl)ccc3O)nc(N3CCOCC3)n2)c(Br)c1 ZINC000006195187 552566828 /nfs/dbraw/zinc/56/68/28/552566828.db2.gz ACAMGPZTPOXVOD-WYMPLXKRSA-N 0 0 518.803 4.328 40 30 KIEBRN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000006240070 552573161 /nfs/dbraw/zinc/57/31/61/552573161.db2.gz NDLSQMFOMDVUSA-RUZDIDTESA-N 0 0 501.535 4.311 40 30 KIEBRN COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000006240092 552573149 /nfs/dbraw/zinc/57/31/49/552573149.db2.gz NDLSQMFOMDVUSA-VWLOTQADSA-N 0 0 501.535 4.311 40 30 KIEBRN CC[C@@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)NC1=O ZINC000006271794 552575848 /nfs/dbraw/zinc/57/58/48/552575848.db2.gz PIXBHKPEFIQJEL-LKKXKRCMSA-N 0 0 561.277 4.311 40 30 KIEBRN O=[N+]([O-])c1cc(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(I)cc2)ccc1Cl ZINC000006444948 552587501 /nfs/dbraw/zinc/58/75/01/552587501.db2.gz VDVWFJTYFNNHSB-DNTJNYDQSA-N 0 0 536.677 4.369 40 30 KIEBRN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n1-c1ccccc1)CCCC2 ZINC000006474630 552592852 /nfs/dbraw/zinc/59/28/52/552592852.db2.gz SNVUGOQVWWKQCU-UHFFFAOYSA-N 0 0 620.782 4.498 40 30 KIEBRN C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000006487573 552594330 /nfs/dbraw/zinc/59/43/30/552594330.db2.gz QBYMLZKXHKRKJT-WLGHQHAYSA-N 0 0 599.503 4.143 40 30 KIEBRN C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000006487577 552594285 /nfs/dbraw/zinc/59/42/85/552594285.db2.gz QBYMLZKXHKRKJT-NLZIUFDSSA-N 0 0 599.503 4.143 40 30 KIEBRN CCCOc1ccc(/C(C)=N/NN/N=C(/C)c2ccc(OCCC)c(CN3CCOCC3)c2)cc1CN1CCOCC1 ZINC000006500849 552595945 /nfs/dbraw/zinc/59/59/45/552595945.db2.gz BJBFCYAGSDESDU-OEDDBACWSA-N 0 0 580.774 4.171 40 30 KIEBRN COCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2sc3c(c2c1=O)CCC3 ZINC000006905239 552977426 /nfs/dbraw/zinc/97/74/26/552977426.db2.gz ILCXZCMUUMLNRH-UHFFFAOYSA-N 0 0 500.671 4.136 40 30 KIEBRN COc1c(Br)cc(Br)cc1CN=Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1 ZINC000006905727 552977662 /nfs/dbraw/zinc/97/76/62/552977662.db2.gz GFWFGUNZOFRQLJ-VULFUBBASA-N 0 0 577.281 4.300 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2cc(OC)c(NC(=O)c3ccco3)cc2OC)nnc1-c1ccncc1 ZINC000006905852 552977669 /nfs/dbraw/zinc/97/76/69/552977669.db2.gz UETOVQNLRXPBOW-UHFFFAOYSA-N 0 0 520.571 4.119 40 30 KIEBRN N#Cc1cccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3ccc(-c4ccccc4)cc3)n2)c1 ZINC000008299967 552985701 /nfs/dbraw/zinc/98/57/01/552985701.db2.gz INEGGQGOHGUJKX-YVHASNINSA-N 0 0 518.577 4.451 40 30 biogenic,in-vitro KIEBRN COC(=O)C(Cc1nc2ccccc2[nH]c1=O)=C(NNC(C)(C)C)C(=O)Nc1c(C)cc(Br)cc1C ZINC000008653519 553108040 /nfs/dbraw/zinc/10/80/40/553108040.db2.gz UKMJGUMIWOWLKH-NIUAFPNCSA-N 0 0 556.461 4.017 40 30 KIEBRN COC(=O)C(Cc1nc2ccccc2[nH]c1=O)=C(NNC(C)(C)C)C(=O)Nc1c(C)cc(Br)cc1C ZINC000008653520 553108081 /nfs/dbraw/zinc/10/80/81/553108081.db2.gz UKMJGUMIWOWLKH-ZWGGWCRMSA-N 0 0 556.461 4.017 40 30 KIEBRN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)/C(=N/N)[C@H](C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1OC(=O)c2ccccc21 ZINC000008653542 553108044 /nfs/dbraw/zinc/10/80/44/553108044.db2.gz TXFAIOIFGNULNY-UCLPHGEJSA-N 0 0 552.330 4.437 40 30 KIEBRN C=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccc([C@H](O)C(=O)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 ZINC000008653588 553108048 /nfs/dbraw/zinc/10/80/48/553108048.db2.gz BQTSHKGFVYSUCO-ZEQRLZLVSA-N 0 0 549.370 4.130 40 30 KIEBRN C=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccc([C@@H](O)C(=O)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 ZINC000008653589 553108006 /nfs/dbraw/zinc/10/80/06/553108006.db2.gz BQTSHKGFVYSUCO-BJKOFHAPSA-N 0 0 549.370 4.130 40 30 KIEBRN Cc1ccc(S(=O)(=O)NN=C2[C@@H]3CC=CC[C@@H]3C(=NNS(=O)(=O)c3ccc(C)cc3)[C@H]3CC=CC[C@H]23)cc1 ZINC000008659418 553108900 /nfs/dbraw/zinc/10/89/00/553108900.db2.gz JWLBJYRHQFHKIF-ASDGIDEWSA-N 0 0 552.722 4.451 40 30 KIEBRN COc1ccccc1NC(=O)/C(=C/N1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=S)C(C)=O ZINC000008665321 553109240 /nfs/dbraw/zinc/10/92/40/553109240.db2.gz UUWXOJAFWFZUAS-HFNWTYOMSA-N 0 0 528.608 4.034 40 30 KIEBRN COc1ccccc1NC(=O)/C(=C\N1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=S)C(C)=O ZINC000008665322 553109300 /nfs/dbraw/zinc/10/93/00/553109300.db2.gz UUWXOJAFWFZUAS-VTQJTMETSA-N 0 0 528.608 4.034 40 30 KIEBRN CSC(=NS(=O)(=O)c1ccc(Cl)cc1)NCCCCNC(=NS(=O)(=O)c1ccc(Cl)cc1)SC ZINC000008665495 553109325 /nfs/dbraw/zinc/10/93/25/553109325.db2.gz YTVKOVKIJQHPKS-UHFFFAOYSA-N 0 0 583.610 4.468 40 30 KIEBRN CSC(=NS(=O)(=O)c1ccc(Cl)cc1)NCCCNC(=NS(=O)(=O)c1ccc(Cl)cc1)SC ZINC000008665498 553109265 /nfs/dbraw/zinc/10/92/65/553109265.db2.gz NIDJUXFPHBXTOF-UHFFFAOYSA-N 0 0 569.583 4.078 40 30 KIEBRN CCN(CC)c1nc(N=NCc2ccccc2I)nc(NCc2ccccc2)n1 ZINC000008766945 553139381 /nfs/dbraw/zinc/13/93/81/553139381.db2.gz WZSPDOIFVNNOJM-BUVRLJJBSA-N 0 0 501.376 4.381 40 30 KIEBRN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OCC(=O)NCCCn1ccnc1)c(=O)c1ccccc14 ZINC000008791918 553147220 /nfs/dbraw/zinc/14/72/20/553147220.db2.gz MYKBXHGPNOJUAZ-UHFFFAOYSA-N 0 0 505.578 4.492 40 30 biogenic KIEBRN CCOC(=O)COc1c(I)cc(/C=N/NCc2ccccc2Cl)cc1OC ZINC000008811888 553149275 /nfs/dbraw/zinc/14/92/75/553149275.db2.gz ZAGHIJJRCXIVON-LSHDLFTRSA-N 0 0 502.736 4.019 40 30 KIEBRN CCOc1cc(/C=N/NCc2ccccc2Cl)cc(I)c1OCC(=O)OC ZINC000008811973 553149578 /nfs/dbraw/zinc/14/95/78/553149578.db2.gz WYKBQRORTCHYTF-LSHDLFTRSA-N 0 0 502.736 4.019 40 30 KIEBRN CCOC(=O)COc1c(I)cc(/C=N/NCc2ccccc2Cl)cc1OCC ZINC000008811974 553149628 /nfs/dbraw/zinc/14/96/28/553149628.db2.gz CSDBPCDQFAJVTJ-FOKLQQMPSA-N 0 0 516.763 4.409 40 30 KIEBRN CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000008833004 553158996 /nfs/dbraw/zinc/15/89/96/553158996.db2.gz JXJYSOWKSXGARO-UHFFFAOYSA-N 0 0 501.590 4.130 40 30 KIEBRN C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 ZINC000008834123 553160496 /nfs/dbraw/zinc/16/04/96/553160496.db2.gz LPONGUGJQWJZKG-QUUARBKMSA-N 0 0 506.447 4.362 40 30 KIEBRN C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 ZINC000008834127 553160538 /nfs/dbraw/zinc/16/05/38/553160538.db2.gz CBHIJCKGOVCQEF-CFDZAGTRSA-N 0 0 509.403 4.011 40 30 KIEBRN COc1ccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccc(F)cc3)N(c3ccccc3)C2=O)cc1 ZINC000008834205 553160862 /nfs/dbraw/zinc/16/08/62/553160862.db2.gz VUYCAJGOFLOGFF-RTGZZVAKSA-N 0 0 513.572 4.056 40 30 KIEBRN COc1ccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccc(F)cc3)N(c3ccccc3)C2=O)cc1 ZINC000008834206 553160830 /nfs/dbraw/zinc/16/08/30/553160830.db2.gz VUYCAJGOFLOGFF-BPMVYWJCSA-N 0 0 513.572 4.056 40 30 KIEBRN COc1cccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccc(F)cc3)N(c3ccccc3)C2=O)c1 ZINC000008834207 553160883 /nfs/dbraw/zinc/16/08/83/553160883.db2.gz AIRPMPWODVHQDE-RTGZZVAKSA-N 0 0 513.572 4.056 40 30 KIEBRN COc1cccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccc(F)cc3)N(c3ccccc3)C2=O)c1 ZINC000008834208 553160836 /nfs/dbraw/zinc/16/08/36/553160836.db2.gz AIRPMPWODVHQDE-BPMVYWJCSA-N 0 0 513.572 4.056 40 30 KIEBRN CCc1ccc(S(=O)(=O)/N=C2/SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2c2ccccc2)cc1 ZINC000008834251 553160849 /nfs/dbraw/zinc/16/08/49/553160849.db2.gz ZMXSXKWNSAOLCU-GYRUEZOASA-N 0 0 523.636 4.480 40 30 KIEBRN CCc1ccc(S(=O)(=O)/N=C2/SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2c2ccccc2)cc1 ZINC000008834252 553160872 /nfs/dbraw/zinc/16/08/72/553160872.db2.gz ZMXSXKWNSAOLCU-ZKZPFDSASA-N 0 0 523.636 4.480 40 30 KIEBRN CCc1ccc(S(=O)(=O)/N=C2/SC(CC(=O)Nc3cccc(OC)c3)C(=O)N2c2ccccc2)cc1 ZINC000008834253 553160874 /nfs/dbraw/zinc/16/08/74/553160874.db2.gz FVYZBOPGDRLZHB-GYRUEZOASA-N 0 0 523.636 4.480 40 30 KIEBRN COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4cc(C)n(-c5ccccc5)c4C)c(=O)n32)c(OC)c1 ZINC000008855053 553167074 /nfs/dbraw/zinc/16/70/74/553167074.db2.gz OUKSHCPYIUTBNY-JBDHCHCMSA-N 0 0 527.646 4.249 40 30 KIEBRN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(OCC)c1O ZINC000009264737 553229537 /nfs/dbraw/zinc/22/95/37/553229537.db2.gz CPEQKSIBASWPKC-XQNSMLJCSA-N 0 0 523.611 4.031 40 30 KIEBRN N#Cc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(N5CCOCC5)cc4)C3=O)o2)cc1 ZINC000009265642 553229864 /nfs/dbraw/zinc/22/98/64/553229864.db2.gz CZOZPTDTUMTKFS-BUVRLJJBSA-N 0 0 514.563 4.330 40 30 KIEBRN CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2C[C@@H]1CCCO1 ZINC000009557578 553279204 /nfs/dbraw/zinc/27/92/04/553279204.db2.gz XVCBDKZRYRLOJE-XETNRHBRSA-N 0 0 516.594 4.068 40 30 KIEBRN CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2C[C@H]1CCCO1 ZINC000009557581 553279132 /nfs/dbraw/zinc/27/91/32/553279132.db2.gz XVCBDKZRYRLOJE-DJAUYKNWSA-N 0 0 516.594 4.068 40 30 KIEBRN CCCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000009672873 553293974 /nfs/dbraw/zinc/29/39/74/553293974.db2.gz TYQBNQGNESHRAR-YROCYRMSSA-N 0 0 501.645 4.385 40 30 KIEBRN CCCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 ZINC000009672875 553293968 /nfs/dbraw/zinc/29/39/68/553293968.db2.gz TYQBNQGNESHRAR-HNKPZJSLSA-N 0 0 501.645 4.385 40 30 KIEBRN C=CCn1c(Cn2nnc3ccccc32)nnc1SCCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000009695103 553300033 /nfs/dbraw/zinc/30/00/33/553300033.db2.gz PLGGAGVJLZOLFL-UHFFFAOYSA-N 0 0 504.645 4.190 40 30 KIEBRN C=CCn1c(CNc2cccc3ccccc32)nnc1SCCC(=O)Nc1ccc2c(c1)C(=O)NC2=O ZINC000009695105 553300073 /nfs/dbraw/zinc/30/00/73/553300073.db2.gz WMTPTTDSQCQFSZ-UHFFFAOYSA-N 0 0 512.595 4.234 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1C ZINC000010000908 553325177 /nfs/dbraw/zinc/32/51/77/553325177.db2.gz CGRKLQQRLOQSSO-UHFFFAOYSA-N 0 0 516.023 4.104 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc2ccccc2c1 ZINC000010000909 553325178 /nfs/dbraw/zinc/32/51/78/553325178.db2.gz STHPKXPKZITBDR-UHFFFAOYSA-N 0 0 517.611 4.295 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C ZINC000010001363 553325141 /nfs/dbraw/zinc/32/51/41/553325141.db2.gz KLNARVYWLWVFBP-UHFFFAOYSA-N 0 0 509.632 4.067 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1C ZINC000010001479 553325156 /nfs/dbraw/zinc/32/51/56/553325156.db2.gz HKZMJGQDLZITQZ-UHFFFAOYSA-N 0 0 516.023 4.104 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000010001794 553325170 /nfs/dbraw/zinc/32/51/70/553325170.db2.gz SQQBJFLKPNRXSB-UHFFFAOYSA-N 0 0 516.023 4.104 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 ZINC000010001904 553325165 /nfs/dbraw/zinc/32/51/65/553325165.db2.gz DHASANHNXRSLPP-UHFFFAOYSA-N 0 0 509.632 4.266 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1C(C)C ZINC000010002261 553325341 /nfs/dbraw/zinc/32/53/41/553325341.db2.gz SBQRJWFMVWQPEX-UHFFFAOYSA-N 0 0 509.632 4.266 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(Cl)c1C ZINC000010002391 553325283 /nfs/dbraw/zinc/32/52/83/553325283.db2.gz LKYFYNDASQSASD-UHFFFAOYSA-N 0 0 516.023 4.104 40 30 KIEBRN CCOC(=O)COc1c(I)cc(/C=N/NCc2ccc(Cl)cc2)cc1OC ZINC000010119076 553329664 /nfs/dbraw/zinc/32/96/64/553329664.db2.gz JTDDTMDKIKFLES-FOKLQQMPSA-N 0 0 502.736 4.019 40 30 KIEBRN CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(I)c1OCC(=O)OC ZINC000010119130 553329632 /nfs/dbraw/zinc/32/96/32/553329632.db2.gz UCBXIWRWJSWLSG-FOKLQQMPSA-N 0 0 502.736 4.019 40 30 KIEBRN CCOC(=O)COc1c(I)cc(/C=N/NCc2ccc(Cl)cc2)cc1OCC ZINC000010119131 553329654 /nfs/dbraw/zinc/32/96/54/553329654.db2.gz GZYBIISIDNFXHS-WYMPLXKRSA-N 0 0 516.763 4.409 40 30 KIEBRN C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 ZINC000010693468 553337865 /nfs/dbraw/zinc/33/78/65/553337865.db2.gz KCIBWMJZCIBLEZ-UHFFFAOYSA-N 0 0 510.443 4.090 40 30 KIEBRN CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(Cl)cc1Cl ZINC000011690756 553340245 /nfs/dbraw/zinc/34/02/45/553340245.db2.gz KHHNRMXZXSCOET-JBASAIQMSA-N 0 0 510.381 4.304 40 30 KIEBRN COc1ccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccc(C)cc3)N(c3ccccc3)C2=O)cc1 ZINC000012042557 553350622 /nfs/dbraw/zinc/35/06/22/553350622.db2.gz MINCAPYYYLZMMK-GOTSBPSXSA-N 0 0 509.609 4.226 40 30 KIEBRN COc1ccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccc(C)cc3)N(c3ccccc3)C2=O)cc1 ZINC000012042558 553350619 /nfs/dbraw/zinc/35/06/19/553350619.db2.gz MINCAPYYYLZMMK-SIHNDCSESA-N 0 0 509.609 4.226 40 30 KIEBRN COc1cccc(NC(=O)CC2S/C(=N\S(=O)(=O)c3ccc(C)cc3)N(c3ccccc3)C2=O)c1 ZINC000012042560 553350682 /nfs/dbraw/zinc/35/06/82/553350682.db2.gz YVTSQPYWBHZMJJ-YMVPSHTBSA-N 0 0 509.609 4.226 40 30 KIEBRN COc1cccc(NC(=O)CC2S/C(=N\S(=O)(=O)c3ccc(C)cc3)N(c3ccccc3)C2=O)c1 ZINC000012042562 553350603 /nfs/dbraw/zinc/35/06/03/553350603.db2.gz YVTSQPYWBHZMJJ-MCMRFMRISA-N 0 0 509.609 4.226 40 30 KIEBRN O=[N+]([O-])c1cccc(-c2cs/c(=N\CCN3CCOCC3)n2/N=C/c2ccc(Br)cc2)c1 ZINC000012311622 553357533 /nfs/dbraw/zinc/35/75/33/553357533.db2.gz JNPDIQZJUBQCIC-AGDZFYKKSA-N 0 0 516.421 4.002 40 30 KIEBRN CCN(CC)S(=O)(=O)c1ccc([N-][NH+]=Cc2c(C)nn(-c3ccccc3)c2N2CCCC2)c([N+](=O)[O-])c1 ZINC000012495392 553381881 /nfs/dbraw/zinc/38/18/81/553381881.db2.gz PZRQNXQCQHNZBX-NLRVBDNBSA-N 0 0 525.635 4.166 40 30 KIEBRN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N=NCc1ccc(OC(F)F)cc1OC(F)F ZINC000012500288 553382354 /nfs/dbraw/zinc/38/23/54/553382354.db2.gz GFZZKNZQMLOXSP-BHGWPJFGSA-N 0 0 506.434 4.028 40 30 KIEBRN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(OC(F)F)cc1OC(F)F ZINC000012500292 553382380 /nfs/dbraw/zinc/38/23/80/553382380.db2.gz WJSPCWRZAXSTDC-BHGWPJFGSA-N 0 0 508.450 4.274 40 30 KIEBRN C/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2O[C@@]2(C)CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1 ZINC000012502957 553382317 /nfs/dbraw/zinc/38/23/17/553382317.db2.gz QXRSDHAAWVKZLJ-YKMOAREPSA-N 0 0 507.693 4.478 40 30 KIEBRN COc1cc(CN=Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])cc(OC)c1OC ZINC000012529228 553385419 /nfs/dbraw/zinc/38/54/19/553385419.db2.gz JGGMNMWKCIKWGQ-AFUMVMLFSA-N 0 0 514.560 4.484 40 30 KIEBRN COc1cc(CN=Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc(OC)c1O ZINC000012529328 553385598 /nfs/dbraw/zinc/38/55/98/553385598.db2.gz NWBFCMDQVXXDKQ-FSJBWODESA-N 0 0 506.924 4.218 40 30 KIEBRN COc1cc(OC)c(OC)cc1CN=Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-] ZINC000012529329 553385659 /nfs/dbraw/zinc/38/56/59/553385659.db2.gz KAMTUOBBDYXMFG-AFUMVMLFSA-N 0 0 514.560 4.484 40 30 KIEBRN CCOc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])cc1OC ZINC000012529331 553385627 /nfs/dbraw/zinc/38/56/27/553385627.db2.gz GZGZJYCTLVJYPM-BUVRLJJBSA-N 0 0 500.533 4.258 40 30 KIEBRN COc1ccccc1NC(=O)C(=NNc1ccc(C)c(S(=O)(=O)Nc2ccccc2Cl)c1)C(C)=O ZINC000012532117 553386628 /nfs/dbraw/zinc/38/66/28/553386628.db2.gz KUDNSMQMQQASQX-WEMUOSSPSA-N 0 0 514.991 4.453 40 30 KIEBRN COc1cc(OC)c(CN=Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])c(OC)c1 ZINC000012532533 553386815 /nfs/dbraw/zinc/38/68/15/553386815.db2.gz WUUDBNOLFNRLMF-AFUMVMLFSA-N 0 0 514.560 4.484 40 30 KIEBRN Cc1ccc(NS(=O)(=O)c2ccc([N-][NH+]=Cc3ccc(N4CCOCC4)cc3)c([N+](=O)[O-])c2)c(C)c1 ZINC000012536139 553387675 /nfs/dbraw/zinc/38/76/75/553387675.db2.gz TUPDZYXUBDBLKW-YZSQISJMSA-N 0 0 509.588 4.295 40 30 KIEBRN COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S/C1=N/c1ccc(C)c(C)c1 ZINC000012542999 553390990 /nfs/dbraw/zinc/39/09/90/553390990.db2.gz DGZVKZSHFYLSAC-JOWZZTKRSA-N 0 0 500.577 4.217 40 30 KIEBRN COCCCN1C(=O)[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S/C1=N/c1ccc(C)c(C)c1 ZINC000012543000 553391016 /nfs/dbraw/zinc/39/10/16/553391016.db2.gz DGZVKZSHFYLSAC-PWKIUMOWSA-N 0 0 500.577 4.217 40 30 KIEBRN CCOc1ccc(-n2c(C)cc(/C=c3\sc(=C(C#N)C#N)n(-c4ccc(OCC)cc4)c3=O)c2C)cc1 ZINC000012549771 553392729 /nfs/dbraw/zinc/39/27/29/553392729.db2.gz CIMMXTGPMIVVGE-YUMHPJSZSA-N 0 0 510.619 4.131 40 30 KIEBRN CC(N=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1Cl ZINC000012555198 553393325 /nfs/dbraw/zinc/39/33/25/553393325.db2.gz QJNCLRBBYLNUES-SSDVNMTOSA-N 0 0 507.783 4.412 40 30 KIEBRN Cc1cc(C=NNc2ccccc2)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000012561354 553394607 /nfs/dbraw/zinc/39/46/07/553394607.db2.gz HQFJHXGKLXZMAT-VFCFBJKWSA-N 0 0 507.660 4.161 40 30 KIEBRN CCN(Cc1ccccc1)c1ccc(C=[NH+][N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1 ZINC000012579986 553399017 /nfs/dbraw/zinc/39/90/17/553399017.db2.gz AAIIUPXHHNPIDY-ZXVVBBHZSA-N 0 0 523.615 4.088 40 30 KIEBRN COc1cc(CN=Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])ccc1OCc1ccccc1 ZINC000012586210 553399623 /nfs/dbraw/zinc/39/96/23/553399623.db2.gz AAVFBBYBKSYLLI-YZSQISJMSA-N 0 0 510.572 4.413 40 30 KIEBRN CC(C)(C)P(=NC(=S)N/N=C/c1ccc(Br)cc1)(N1CCOCC1)N1CCOCC1 ZINC000012589460 553400013 /nfs/dbraw/zinc/40/00/13/553400013.db2.gz PFLRKCHBACPVPJ-CJLVFECKSA-N 0 0 516.446 4.152 40 30 KIEBRN COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccccc1OC ZINC000012601050 553401630 /nfs/dbraw/zinc/40/16/30/553401630.db2.gz OPBIGZKDKAGNLZ-FOFUNRBPSA-N 0 0 506.422 4.455 40 30 KIEBRN COCCCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccccc1OC ZINC000012601052 553401904 /nfs/dbraw/zinc/40/19/04/553401904.db2.gz OPBIGZKDKAGNLZ-YPYXJLKGSA-N 0 0 506.422 4.455 40 30 KIEBRN C/C(=N\NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(C2CCCCC2)cc1 ZINC000012618799 553403134 /nfs/dbraw/zinc/40/31/34/553403134.db2.gz LPWKCIJECVNVMH-ZXVVBBHZSA-N 0 0 500.690 4.466 40 30 KIEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)cc(OC)c1O ZINC000012622527 553404064 /nfs/dbraw/zinc/40/40/64/553404064.db2.gz SGDWPQBBGQHIIU-FSJBWODESA-N 0 0 506.924 4.218 40 30 KIEBRN S=C(NCCCN1CCOCC1)N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 ZINC000012634640 553406342 /nfs/dbraw/zinc/40/63/42/553406342.db2.gz QUKNMKHMMSOHDK-NJZRLIGZSA-N 0 0 518.683 4.365 40 30 KIEBRN O=C(/N=C1\c2ccccc2CN1c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(Cl)cc1 ZINC000012649246 553409339 /nfs/dbraw/zinc/40/93/39/553409339.db2.gz KXSCJRJHSKFNPP-ZZIIXHQDSA-N 0 0 511.003 4.360 40 30 KIEBRN CCC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 ZINC000012652964 553409985 /nfs/dbraw/zinc/40/99/85/553409985.db2.gz NINGDUWKKWJKIU-CRLGITRJSA-N 0 0 502.662 4.086 40 30 KIEBRN CCC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 ZINC000012652969 553410072 /nfs/dbraw/zinc/41/00/72/553410072.db2.gz NINGDUWKKWJKIU-XWSGBAJLSA-N 0 0 502.662 4.086 40 30 KIEBRN COC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(Cl)cc1 ZINC000012657285 553410733 /nfs/dbraw/zinc/41/07/33/553410733.db2.gz LYTDABXKTBYOOJ-JANRXXLOSA-N 0 0 506.968 4.252 40 30 KIEBRN COC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(Cl)cc1 ZINC000012657289 553410758 /nfs/dbraw/zinc/41/07/58/553410758.db2.gz LYTDABXKTBYOOJ-LVLKYHSLSA-N 0 0 506.968 4.252 40 30 KIEBRN C[C@]12C[C@@H](OC(=O)C(F)(F)F)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCO[C@@]12COCO2 ZINC000012657321 553410729 /nfs/dbraw/zinc/41/07/29/553410729.db2.gz AUFIFAZQWMGPNW-LOBIKWCGSA-N 0 0 500.510 4.046 40 30 KIEBRN N#Cc1ccc(OCC(=O)/N=C2\c3ccccc3CN2c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 ZINC000012658217 553411221 /nfs/dbraw/zinc/41/12/21/553411221.db2.gz JHYTWRUBBHRAFV-SJCQXOIGSA-N 0 0 514.607 4.105 40 30 KIEBRN COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000012658542 553411233 /nfs/dbraw/zinc/41/12/33/553411233.db2.gz QTBJVSGYVIWCOB-FDPCFDFJSA-N 0 0 538.689 4.151 40 30 KIEBRN COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000012658544 553411245 /nfs/dbraw/zinc/41/12/45/553411245.db2.gz QTBJVSGYVIWCOB-MFJVMNHASA-N 0 0 538.689 4.151 40 30 KIEBRN CCCCC[C@H](O)/C=C/[C@H]1CC/C(=N/O)[C@@H]1CCCCCCC(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-] ZINC000012658902 553411382 /nfs/dbraw/zinc/41/13/82/553411382.db2.gz JRHOQLWXJMCTOG-KGYTZBFASA-N 0 0 517.576 4.009 40 30 biogenic KIEBRN C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NC[C@H](O)c5ccc(C)nc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000012660418 553411756 /nfs/dbraw/zinc/41/17/56/553411756.db2.gz DOWDVINPHQCBPO-WBQYJWQPSA-N 0 0 519.686 4.239 40 30 KIEBRN C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NC[C@@H](O)c5ccc(C)nc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000012660419 553411742 /nfs/dbraw/zinc/41/17/42/553411742.db2.gz DOWDVINPHQCBPO-QHJUMTTOSA-N 0 0 519.686 4.239 40 30 KIEBRN C[C@@H]1CN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 ZINC000013095974 553446264 /nfs/dbraw/zinc/44/62/64/553446264.db2.gz MWYIUHXNBGDPCU-NFUBCWMJSA-N 0 0 510.037 4.017 40 30 KIEBRN C[C@H]1CN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 ZINC000013095975 553446255 /nfs/dbraw/zinc/44/62/55/553446255.db2.gz MWYIUHXNBGDPCU-PYVZMHERSA-N 0 0 510.037 4.017 40 30 KIEBRN COc1cc(/C=N/NC(=S)Nc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000013101864 553447852 /nfs/dbraw/zinc/44/78/52/553447852.db2.gz APRFYKZIAPMHAT-OMLPFEGRSA-N 0 0 525.458 4.337 40 30 KIEBRN COc1cc(/C=N/NC(=S)Nc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000013101866 553447824 /nfs/dbraw/zinc/44/78/24/553447824.db2.gz APRFYKZIAPMHAT-OFDMGFJGSA-N 0 0 525.458 4.337 40 30 KIEBRN COc1cc(/C=N/NC(=S)Nc2ccc(Cl)c(Cl)c2)ccc1OCC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000013101868 553447844 /nfs/dbraw/zinc/44/78/44/553447844.db2.gz APRFYKZIAPMHAT-ACMSGSOGSA-N 0 0 525.458 4.337 40 30 KIEBRN C[C@@]12C[C@@H](CC(C)(C)C1)N(S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc3sccc3C#N)c1)C2 ZINC000013128879 553449979 /nfs/dbraw/zinc/44/99/79/553449979.db2.gz JRSDGWVTTINWSM-HOYKHHGWSA-N 0 0 501.630 4.005 40 30 KIEBRN C[C@]12C[C@H](CC(C)(C)C1)N(S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc3sccc3C#N)c1)C2 ZINC000013128880 553450252 /nfs/dbraw/zinc/45/02/52/553450252.db2.gz JRSDGWVTTINWSM-UUOWRZLLSA-N 0 0 501.630 4.005 40 30 KIEBRN N=C(NN=Cc1ccc(Br)cc1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000013302273 553457874 /nfs/dbraw/zinc/45/78/74/553457874.db2.gz OKPQLBHKXGMGMD-WPZNHYQYSA-N 0 0 510.211 4.135 40 30 KIEBRN COc1ccc(/C(C)=N\N=C2/NC(=O)C[C@@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1Br ZINC000013423984 553459160 /nfs/dbraw/zinc/45/91/60/553459160.db2.gz IFGZBNKACBBNAN-ZQTIHHSBSA-N 0 0 509.813 4.452 40 30 KIEBRN COc1ccc(/C(C)=N\N=C2/NC(=O)C[C@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1Br ZINC000013423985 553459148 /nfs/dbraw/zinc/45/91/48/553459148.db2.gz IFGZBNKACBBNAN-LDJYGULRSA-N 0 0 509.813 4.452 40 30 KIEBRN COc1cc(/N=N\c2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1N(CCO)CCC#N ZINC000013466674 553459734 /nfs/dbraw/zinc/45/97/34/553459734.db2.gz WECQKZZOBBSHPK-IZHYLOQSSA-N 0 0 505.875 4.251 40 30 KIEBRN O=[N+]([O-])c1cccc(-c2ccc(CN=Nc3nc(Nc4ccc(F)cc4)nc(N4CCOCC4)n3)o2)c1 ZINC000013476464 553459912 /nfs/dbraw/zinc/45/99/12/553459912.db2.gz JABFKKUHOWKURP-CVKSISIWSA-N 0 0 504.482 4.205 40 30 KIEBRN Cc1ccc(-n2c(=O)/c(=C\c3ccccc3OC(C)C)s/c2=C(\C#N)C(=O)Nc2cccc(C)c2)cc1 ZINC000013512275 553467742 /nfs/dbraw/zinc/46/77/42/553467742.db2.gz QBCKZAHPXBBKSV-FYIQHRETSA-N 0 0 509.631 4.445 40 30 KIEBRN CCN(CC)c1ccc(C=[NH+][N-]c2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])c(O)c1 ZINC000013527788 553469322 /nfs/dbraw/zinc/46/93/22/553469322.db2.gz DAYJXDAZKYPQLF-PCLIKHOPSA-N 0 0 513.576 4.402 40 30 KIEBRN C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 ZINC000013678365 553483493 /nfs/dbraw/zinc/48/34/93/553483493.db2.gz TWSJUMOCYRRTJN-UHFFFAOYSA-N 0 0 510.443 4.090 40 30 KIEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013678431 553483472 /nfs/dbraw/zinc/48/34/72/553483472.db2.gz MJWDBCAJBBQAMN-QGZVFWFLSA-N 0 0 510.443 4.090 40 30 KIEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013678433 553483499 /nfs/dbraw/zinc/48/34/99/553483499.db2.gz MJWDBCAJBBQAMN-KRWDZBQOSA-N 0 0 510.443 4.090 40 30 KIEBRN C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000013680660 553484208 /nfs/dbraw/zinc/48/42/08/553484208.db2.gz KXOJEZVBZIKHFZ-UHFFFAOYSA-N 0 0 510.443 4.090 40 30 KIEBRN CCC(=O)O[C@]1(C(=O)SCF)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000013760506 553488709 /nfs/dbraw/zinc/48/87/09/553488709.db2.gz WMWTYOKRWGGJOA-LICBFIPMSA-N 0 0 500.579 4.430 40 30 KIEBRN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1Br ZINC000013807131 553492040 /nfs/dbraw/zinc/49/20/40/553492040.db2.gz VCVCBLFBVKPWFA-VABKMULXSA-N 0 0 504.340 4.380 40 30 KIEBRN COc1ccc([C@@]2(C)NC(=O)N(N=Cc3cn(-c4ccccc4)nc3-c3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000014128864 553501194 /nfs/dbraw/zinc/50/11/94/553501194.db2.gz LAEBIIJUCGBOAD-JPVVPILDSA-N 0 0 525.565 4.366 40 30 KIEBRN COc1ccc([C@]2(C)NC(=O)N(N=Cc3cn(-c4ccccc4)nc3-c3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000014128865 553501219 /nfs/dbraw/zinc/50/12/19/553501219.db2.gz LAEBIIJUCGBOAD-KKZKJIEASA-N 0 0 525.565 4.366 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(OC)cc1 ZINC000014134146 553502320 /nfs/dbraw/zinc/50/23/20/553502320.db2.gz VOVGTRRGVJHTCX-UHFFFAOYSA-N 0 0 506.415 4.440 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1OC ZINC000014134148 553502272 /nfs/dbraw/zinc/50/22/72/553502272.db2.gz CXEZGMVASOUZIH-UHFFFAOYSA-N 0 0 506.415 4.440 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(OC)c1 ZINC000014134149 553502316 /nfs/dbraw/zinc/50/23/16/553502316.db2.gz HNIUMFSUJHJNLH-UHFFFAOYSA-N 0 0 506.415 4.440 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)NCCc1ccccc1 ZINC000014134162 553502309 /nfs/dbraw/zinc/50/23/09/553502309.db2.gz LHBKJCUYSHEUNQ-UHFFFAOYSA-N 0 0 504.443 4.152 40 30 KIEBRN C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1)S(C)(=O)=O ZINC000014153498 553503360 /nfs/dbraw/zinc/50/33/60/553503360.db2.gz GZTHAZPTLDLPMS-UHFFFAOYSA-N 0 0 520.032 4.345 40 30 KIEBRN C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1)S(C)(=O)=O ZINC000014153863 553503818 /nfs/dbraw/zinc/50/38/18/553503818.db2.gz GKDZPJKXHVCETG-UHFFFAOYSA-N 0 0 513.641 4.309 40 30 KIEBRN C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1)S(C)(=O)=O ZINC000014155094 553504783 /nfs/dbraw/zinc/50/47/83/553504783.db2.gz KUFLJXJBLUIBHU-UHFFFAOYSA-N 0 0 520.032 4.345 40 30 KIEBRN COc1c(F)c(F)c(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(F)c1F ZINC000014276279 553509278 /nfs/dbraw/zinc/50/92/78/553509278.db2.gz FDCDEHIJHGDENQ-UHFFFAOYSA-N 0 0 511.419 4.234 40 30 KIEBRN COc1cc(/C=N/N=c2\sc3ccccc3n2C)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000014359024 553513356 /nfs/dbraw/zinc/51/33/56/553513356.db2.gz MEGJAUJESMXCNJ-ROBZNLLGSA-N 0 0 512.569 4.168 40 30 KIEBRN CNc1ccc(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-] ZINC000014359942 553513625 /nfs/dbraw/zinc/51/36/25/553513625.db2.gz JCJLWGWUQQGTOQ-FSJBWODESA-N 0 0 504.912 4.445 40 30 KIEBRN CNc1ccc(C=[NH+][N-]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc1[N+](=O)[O-] ZINC000014360104 553513772 /nfs/dbraw/zinc/51/37/72/553513772.db2.gz PDTHCNVCAOKNDA-FSJBWODESA-N 0 0 504.912 4.445 40 30 KIEBRN CCOC(=O)Cn1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)c2ccccc21 ZINC000014408332 553515807 /nfs/dbraw/zinc/51/58/07/553515807.db2.gz IXMILRXCNMNTFM-LYFBCUSUSA-N 0 0 503.558 4.431 40 30 KIEBRN CCOC(=O)Cn1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c2ccccc21 ZINC000014408336 553515756 /nfs/dbraw/zinc/51/57/56/553515756.db2.gz IXMILRXCNMNTFM-OYXIUIRHSA-N 0 0 503.558 4.431 40 30 KIEBRN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(F)cc23)NC(=O)C=Cc2ccc3c(c2)OCO3)n1 ZINC000014729901 553519311 /nfs/dbraw/zinc/51/93/11/553519311.db2.gz SSPGMFMFGDSCIZ-XBXARRHUSA-N 0 0 500.534 4.283 40 30 KIEBRN O=C1c2ccccc2C(=O)N1/N=C\c1c(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc2ccccc21 ZINC000014922559 553521485 /nfs/dbraw/zinc/52/14/85/553521485.db2.gz LIPWNZLOVNHNRC-YSMPRRRNSA-N 0 0 501.476 4.146 40 30 KIEBRN C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccc3)c(OCC)c2)C(=O)NC1=S ZINC000015013943 553525630 /nfs/dbraw/zinc/52/56/30/553525630.db2.gz BJPQEFUASIXTJO-BOPFTXTBSA-N 0 0 501.402 4.240 40 30 KIEBRN CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc(Br)c1OCC(N)=O ZINC000015226266 553529297 /nfs/dbraw/zinc/52/92/97/553529297.db2.gz CWZMEDCYYSOLIC-ALBOWHDUSA-N 0 0 504.406 4.254 40 30 KIEBRN CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000015449324 553533582 /nfs/dbraw/zinc/53/35/82/553533582.db2.gz WMWTYOKRWGGJOA-LIZJLVKFSA-N 0 0 500.579 4.430 40 30 in-man KIEBRN CC(C)(C)OC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1nnc2cccc(O)c21 ZINC000015721642 553534702 /nfs/dbraw/zinc/53/47/02/553534702.db2.gz GVIHTTUDGOKSAO-NOZRDPDXSA-N 0 0 516.554 4.241 40 30 KIEBRN N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1ccc(Br)cc1 ZINC000015906129 553540355 /nfs/dbraw/zinc/54/03/55/553540355.db2.gz YYFWZJXPHGZJJE-JJKYIXSRSA-N 0 0 510.351 4.073 40 30 KIEBRN N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1ccccc1Br ZINC000015906131 553540351 /nfs/dbraw/zinc/54/03/51/553540351.db2.gz QPZYRHCPWBGVNE-JJKYIXSRSA-N 0 0 510.351 4.073 40 30 KIEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 ZINC000015912448 553541657 /nfs/dbraw/zinc/54/16/57/553541657.db2.gz JIGPYNFINRPTMC-PQHDRGKASA-N 0 0 522.652 4.236 40 30 KIEBRN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 ZINC000015912450 553541699 /nfs/dbraw/zinc/54/16/99/553541699.db2.gz JIGPYNFINRPTMC-WNMDNWPKSA-N 0 0 522.652 4.236 40 30 KIEBRN Cc1cc(C)c2c(c1)/C(=N/NC(=S)Nc1cc(S(=O)(=O)N3CCOCC3)ccc1Cl)CCC2 ZINC000015913324 553542115 /nfs/dbraw/zinc/54/21/15/553542115.db2.gz GKEAWQRPVUTZMX-YYADALCUSA-N 0 0 507.081 4.005 40 30 KIEBRN COc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCC(=O)NCCc4ccccc4)c(OC)c3)S2)cc1 ZINC000015932081 553542426 /nfs/dbraw/zinc/54/24/26/553542426.db2.gz KBLZSBBSRRILHR-UQQQWYQISA-N 0 0 517.607 4.333 40 30 KIEBRN COCC/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1/N=C(\C)c1cc(OC)c(OC)c(OC)c1 ZINC000015979390 553548360 /nfs/dbraw/zinc/54/83/60/553548360.db2.gz FQNPNSCWIWDYAE-LIPLEYEFSA-N 0 0 531.631 4.088 40 30 KIEBRN COCCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccccc1C(C)C ZINC000016035380 553552015 /nfs/dbraw/zinc/55/20/15/553552015.db2.gz STQWTTUWPUEBAR-JXDROGBKSA-N 0 0 500.577 4.334 40 30 KIEBRN COCCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccccc1C(C)C ZINC000016035381 553551996 /nfs/dbraw/zinc/55/19/96/553551996.db2.gz STQWTTUWPUEBAR-LRJXLTTPSA-N 0 0 500.577 4.334 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2c(C)cc(I)cc2C)nnc1-c1ccncc1 ZINC000016269463 553558054 /nfs/dbraw/zinc/55/80/54/553558054.db2.gz USYZERXSQSWYLO-UHFFFAOYSA-N 0 0 505.385 4.478 40 30 KIEBRN Cc1ccc(S(=O)(=O)N/N=C2/c3cc(Br)ccc3N(Cc3ccc(F)cc3)C2=O)cc1 ZINC000016310074 553559714 /nfs/dbraw/zinc/55/97/14/553559714.db2.gz RQUMAUFOLPKQMK-DAFNUICNSA-N 0 0 502.365 4.126 40 30 KIEBRN CNC(=O)COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000016362514 553561319 /nfs/dbraw/zinc/56/13/19/553561319.db2.gz OEAGPURTKYPSGK-UHFFFAOYSA-N 0 0 524.658 4.152 40 30 KIEBRN N#CCOc1ccccc1/C=C1\N=C(c2ccc(NC(=O)c3cncc(Br)c3)cc2)OC1=O ZINC000016449488 553565152 /nfs/dbraw/zinc/56/51/52/553565152.db2.gz SIVCDTBYSWKJLR-NDENLUEZSA-N 0 0 503.312 4.343 40 30 KIEBRN N#CCOc1ccccc1/C=C1/N=C(c2ccc(NC(=O)c3cncc(Br)c3)cc2)OC1=O ZINC000016449489 553565139 /nfs/dbraw/zinc/56/51/39/553565139.db2.gz SIVCDTBYSWKJLR-UDWIEESQSA-N 0 0 503.312 4.343 40 30 KIEBRN CCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OCC(=O)NC)c(OC)c2)C2=C1CCCC2=O ZINC000016681475 553572056 /nfs/dbraw/zinc/57/20/56/553572056.db2.gz PUAXKBVKVRYULF-UHFFFAOYSA-N 0 0 517.420 4.016 40 30 KIEBRN C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3)c(OCC)c2)C(=O)NC1=S ZINC000016688599 553573199 /nfs/dbraw/zinc/57/31/99/553573199.db2.gz BJPQEFUASIXTJO-GZTJUZNOSA-N 0 0 501.402 4.240 40 30 KIEBRN CCc1ccc(S(=O)(=O)/N=C2/SC(CC(=O)Nc3cccc(OC)c3)C(=O)N2c2ccccc2)cc1 ZINC000016754823 553581061 /nfs/dbraw/zinc/58/10/61/553581061.db2.gz FVYZBOPGDRLZHB-ZKZPFDSASA-N 0 0 523.636 4.480 40 30 KIEBRN Cc1ccccc1NC(=O)/C(C#N)=c1/s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1 ZINC000016779052 553581826 /nfs/dbraw/zinc/58/18/26/553581826.db2.gz COEFPMVTOSZOPL-UDHMRXHWSA-N 0 0 516.420 4.112 40 30 KIEBRN COc1cccc([C@H]2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000016807365 553583513 /nfs/dbraw/zinc/58/35/13/553583513.db2.gz LVFDPTZSNNOSIV-QHCPKHFHSA-N 0 0 519.623 4.038 40 30 KIEBRN COc1cccc([C@@H]2C(C(=O)c3sc(-c4ccccc4)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000016807367 553583499 /nfs/dbraw/zinc/58/34/99/553583499.db2.gz LVFDPTZSNNOSIV-HSZRJFAPSA-N 0 0 519.623 4.038 40 30 KIEBRN CCOc1ccc(N2C(=O)C(=NNc3ccccc3OC)C(=O)N(c3ccc(OC)cc3)C2=S)cc1 ZINC000016981984 553586062 /nfs/dbraw/zinc/58/60/62/553586062.db2.gz QXCWZCDFJDAAME-NFFVHWSESA-N 0 0 504.568 4.235 40 30 KIEBRN CCOc1ccc(NC(=O)C(=CC(=O)c2sc(Nc3ccc(C)cc3)nc2C)NNC(N)=S)cc1 ZINC000017222253 553590901 /nfs/dbraw/zinc/59/09/01/553590901.db2.gz CXHFCFJPQCEJGK-VUTHCHCSSA-N 0 0 510.645 4.303 40 30 KIEBRN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(F)cc23)NS(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000018063645 553602789 /nfs/dbraw/zinc/60/27/89/553602789.db2.gz OMORWONSFLSPOL-UHFFFAOYSA-N 0 0 500.987 4.356 40 30 KIEBRN COc1cc(C(=O)N=C(NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc(OC)c1OC ZINC000018063816 553602893 /nfs/dbraw/zinc/60/28/93/553602893.db2.gz MICXVGOOQBCNOS-UHFFFAOYSA-N 0 0 520.565 4.180 40 30 KIEBRN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(F)cc23)NC(=O)CSc2nc(C)cc(C)n2)n1 ZINC000018077289 553603508 /nfs/dbraw/zinc/60/35/08/553603508.db2.gz FHHRBNSTCJKRMW-UHFFFAOYSA-N 0 0 506.611 4.040 40 30 KIEBRN COc1ccc2[nH]cc(CCNC(=NC(=O)COc3cccc4cccnc43)Nc3nc(C)cc(C)n3)c2c1 ZINC000018077340 553603600 /nfs/dbraw/zinc/60/36/00/553603600.db2.gz UEUFMGXTIYRVQH-UHFFFAOYSA-N 0 0 523.597 4.337 40 30 KIEBRN CCOC(=O)Cn1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c2ccccc21 ZINC000018282956 553611932 /nfs/dbraw/zinc/61/19/32/553611932.db2.gz IXMILRXCNMNTFM-STHBJDEASA-N 0 0 503.558 4.431 40 30 KIEBRN COc1ccccc1[C@H]1[C@]2(C#N)CN(C3CCCC3)C[C@@]1(C#N)C1=NCN(C3CCCC3)CN1C2=S ZINC000019330367 553613762 /nfs/dbraw/zinc/61/37/62/553613762.db2.gz ZGGYDPSTKNDRMF-RTVRTQBESA-N 0 0 502.688 4.272 40 30 KIEBRN COc1ccccc1[C@@H]1[C@]2(C#N)CN(C3CCCC3)C[C@@]1(C#N)C1=NCN(C3CCCC3)CN1C2=S ZINC000019330370 553613686 /nfs/dbraw/zinc/61/36/86/553613686.db2.gz ZGGYDPSTKNDRMF-VCTRFXNDSA-N 0 0 502.688 4.272 40 30 KIEBRN C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1OC ZINC000019855636 553624405 /nfs/dbraw/zinc/62/44/05/553624405.db2.gz VHWNHXOFZHYUND-RGVLZGJSSA-N 0 0 504.200 4.097 40 30 KIEBRN CCOC(=O)c1sc(NC(=O)CSc2nnc(NN=Cc3ccc(Cl)cc3)[nH]2)c(C#N)c1C ZINC000020167967 553600957 /nfs/dbraw/zinc/60/09/57/553600957.db2.gz XFPNGXZPPHSEQC-NUGSKGIGSA-N 0 0 503.997 4.053 40 30 KIEBRN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(NN=Cc3ccc(Cl)cc3)[nH]1)CCC2 ZINC000020168350 553600987 /nfs/dbraw/zinc/60/09/87/553600987.db2.gz LIWYEBGCXBCLDY-AUEPDCJTSA-N 0 0 505.025 4.362 40 30 KIEBRN C=CCN1C(=S)N(c2ccc(OC)c(Cl)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000020168902 553601696 /nfs/dbraw/zinc/60/16/96/553601696.db2.gz GWMGWWWFTCOIOZ-IBGZPJMESA-N 0 0 501.992 4.042 40 30 KIEBRN C=CCN1C(=S)N(c2ccc(OC)c(Cl)c2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000020168903 553601702 /nfs/dbraw/zinc/60/17/02/553601702.db2.gz GWMGWWWFTCOIOZ-LJQANCHMSA-N 0 0 501.992 4.042 40 30 KIEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Br)cc1 ZINC000020190488 553605650 /nfs/dbraw/zinc/60/56/50/553605650.db2.gz YWZBSYOYIOHGFV-YHJVDBJQSA-N 0 0 522.461 4.358 40 30 KIEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Br)c1 ZINC000020190722 553605643 /nfs/dbraw/zinc/60/56/43/553605643.db2.gz GRRFGGOIFYRTMT-YHJVDBJQSA-N 0 0 522.461 4.358 40 30 KIEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C ZINC000020190889 553605876 /nfs/dbraw/zinc/60/58/76/553605876.db2.gz AGKOZJWDZZNKRL-JFJYTDJESA-N 0 0 501.645 4.383 40 30 KIEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O ZINC000020190912 553605830 /nfs/dbraw/zinc/60/58/30/553605830.db2.gz UNHASRZMNROZFB-VSUDMRMVSA-N 0 0 525.623 4.011 40 30 KIEBRN COc1ccc(CNC(=O)CSc2nnc(NN=Cc3cccc(Oc4ccccc4)c3)[nH]2)cc1OC ZINC000020259106 553629352 /nfs/dbraw/zinc/62/93/52/553629352.db2.gz TYSRVDROEGLRJS-LQKURTRISA-N 0 0 518.599 4.469 40 30 KIEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4ccc(C(=O)OCC)cc4)CC3)C2=O)cc1 ZINC000020266026 553630006 /nfs/dbraw/zinc/63/00/06/553630006.db2.gz IJYQBGRIHVELIN-HKOYGPOVSA-N 0 0 507.612 4.244 40 30 KIEBRN N#Cc1c2c(sc1NC(=O)CSc1nnc(NN=Cc3cccc(Br)c3)[nH]1)CCC2 ZINC000020436754 553648662 /nfs/dbraw/zinc/64/86/62/553648662.db2.gz VWQJZHMBMHEGMT-LSFURLLWSA-N 0 0 502.423 4.166 40 30 KIEBRN CCCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000020560965 553672283 /nfs/dbraw/zinc/67/22/83/553672283.db2.gz TYQBNQGNESHRAR-YTJPUZGESA-N 0 0 501.645 4.385 40 30 KIEBRN COc1ccc(OC)c(N=C(Nc2nc(C)cc(C)n2)NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000020636361 553681467 /nfs/dbraw/zinc/68/14/67/553681467.db2.gz LWWIICACLMDKSC-UHFFFAOYSA-N 0 0 520.409 4.142 40 30 KIEBRN Cc1cc(C)nc(N=C(NS(=O)(=O)c2ccc(Br)cc2)N2CCCc3ccccc32)n1 ZINC000020636364 553681392 /nfs/dbraw/zinc/68/13/92/553681392.db2.gz RSNUYVKOSHCFME-UHFFFAOYSA-N 0 0 500.422 4.466 40 30 KIEBRN C=CCOC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccccc1 ZINC000022146276 553727162 /nfs/dbraw/zinc/72/71/62/553727162.db2.gz AGRGVNONJPJBBF-RDLJJFNOSA-N 0 0 535.637 4.103 40 30 KIEBRN C=CCOC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1ccccc1 ZINC000022146282 553727118 /nfs/dbraw/zinc/72/71/18/553727118.db2.gz AGRGVNONJPJBBF-ZBQRRTSWSA-N 0 0 535.637 4.103 40 30 KIEBRN C=CCOC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccccc1 ZINC000022146288 553727341 /nfs/dbraw/zinc/72/73/41/553727341.db2.gz AGRGVNONJPJBBF-KRTZNCOESA-N 0 0 535.637 4.103 40 30 KIEBRN C=CCOC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccccc1 ZINC000022146293 553727425 /nfs/dbraw/zinc/72/74/25/553727425.db2.gz AGRGVNONJPJBBF-WITQPIFISA-N 0 0 535.637 4.103 40 30 KIEBRN COc1cc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3ccncc3)C2)cc(OC)c1OC ZINC000022824132 553752196 /nfs/dbraw/zinc/75/21/96/553752196.db2.gz PLCJNORXQXYSOH-RNODOKPDSA-N 0 0 501.465 4.133 40 30 KIEBRN COc1cc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3ccncc3)C2)cc(OC)c1OC ZINC000022824139 553752210 /nfs/dbraw/zinc/75/22/10/553752210.db2.gz PLCJNORXQXYSOH-ZUOKHONESA-N 0 0 501.465 4.133 40 30 KIEBRN COc1cc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3ccncc3)C2)cc(OC)c1OC ZINC000022824146 553752200 /nfs/dbraw/zinc/75/22/00/553752200.db2.gz PLCJNORXQXYSOH-RBZFPXEDSA-N 0 0 501.465 4.133 40 30 KIEBRN COc1cc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3ccncc3)C2)cc(OC)c1OC ZINC000022824154 553752188 /nfs/dbraw/zinc/75/21/88/553752188.db2.gz PLCJNORXQXYSOH-XCLFUZPHSA-N 0 0 501.465 4.133 40 30 KIEBRN COc1cc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3ccccn3)C2)cc(OC)c1OC ZINC000022824159 553752185 /nfs/dbraw/zinc/75/21/85/553752185.db2.gz XFCDMOCZOBPPII-FKIZINRSSA-N 0 0 501.465 4.133 40 30 KIEBRN COc1cc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3ccccn3)C2)cc(OC)c1OC ZINC000022824164 553752106 /nfs/dbraw/zinc/75/21/06/553752106.db2.gz XFCDMOCZOBPPII-MPBGBICISA-N 0 0 501.465 4.133 40 30 KIEBRN COc1cc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3ccccn3)C2)cc(OC)c1OC ZINC000022824170 553752168 /nfs/dbraw/zinc/75/21/68/553752168.db2.gz XFCDMOCZOBPPII-YUNKPMOVSA-N 0 0 501.465 4.133 40 30 KIEBRN COc1cc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3ccccn3)C2)cc(OC)c1OC ZINC000022824175 553752133 /nfs/dbraw/zinc/75/21/33/553752133.db2.gz XFCDMOCZOBPPII-ODXCJYRJSA-N 0 0 501.465 4.133 40 30 KIEBRN COc1cc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3cccnc3)C2)cc(OC)c1OC ZINC000022824180 553752150 /nfs/dbraw/zinc/75/21/50/553752150.db2.gz WFJCULUWPBMGBW-RNODOKPDSA-N 0 0 501.465 4.133 40 30 KIEBRN COc1cc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@@H]3c3cccnc3)C2)cc(OC)c1OC ZINC000022824185 553752198 /nfs/dbraw/zinc/75/21/98/553752198.db2.gz WFJCULUWPBMGBW-ZUOKHONESA-N 0 0 501.465 4.133 40 30 KIEBRN COc1cc([C@@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3cccnc3)C2)cc(OC)c1OC ZINC000022824191 553752157 /nfs/dbraw/zinc/75/21/57/553752157.db2.gz WFJCULUWPBMGBW-RBZFPXEDSA-N 0 0 501.465 4.133 40 30 KIEBRN COc1cc([C@H]2CC(=O)C3C(=Nc4nc(C(F)(F)F)nn4[C@H]3c3cccnc3)C2)cc(OC)c1OC ZINC000022824197 553752220 /nfs/dbraw/zinc/75/22/20/553752220.db2.gz WFJCULUWPBMGBW-XCLFUZPHSA-N 0 0 501.465 4.133 40 30 KIEBRN CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1OCC#N ZINC000023380960 553774705 /nfs/dbraw/zinc/77/47/05/553774705.db2.gz AQMJQSUHSOBITC-UHFFFAOYSA-N 0 0 518.351 4.293 40 30 KIEBRN COc1cc(CN=Nc2ncc(C(F)(F)F)cc2Cl)ccc1OCC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000025395109 553807790 /nfs/dbraw/zinc/80/77/90/553807790.db2.gz WXCOGAVJXUNRAV-UUFVIBSVSA-N 0 0 500.905 4.223 40 30 KIEBRN COc1cc(CN=Nc2ncc(C(F)(F)F)cc2Cl)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000025395115 553807853 /nfs/dbraw/zinc/80/78/53/553807853.db2.gz WXCOGAVJXUNRAV-LJPZWTAKSA-N 0 0 500.905 4.223 40 30 KIEBRN COc1cc(CN=Nc2ncc(C(F)(F)F)cc2Cl)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000025395121 553807878 /nfs/dbraw/zinc/80/78/78/553807878.db2.gz WXCOGAVJXUNRAV-BEFFQASYSA-N 0 0 500.905 4.223 40 30 KIEBRN COc1cc([C@@H]2c3cc(OC)c(OC)cc3[C@H](Nc3ccc(C#N)cc3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1O ZINC000026396372 553818228 /nfs/dbraw/zinc/81/82/28/553818228.db2.gz WGEAIKSPJFUISL-JYIOINSGSA-N 0 0 516.550 4.386 40 30 KIEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc2c(cc1Br)OCO2 ZINC000029747805 553848917 /nfs/dbraw/zinc/84/89/17/553848917.db2.gz BBVHITNCPLTGQS-VTOVKPRRSA-N 0 0 566.470 4.087 40 30 KIEBRN COc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCc3ccc(C#N)cc3)C[C@H]2C(C)C)cc1 ZINC000030881960 553860839 /nfs/dbraw/zinc/86/08/39/553860839.db2.gz ASKQOKLVXGZPHU-DPZBCOQUSA-N 0 0 509.672 4.406 40 30 biogenic,in-vitro KIEBRN CC1=C[C@@H](CNS(=O)(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 ZINC000030881977 291830534 /nfs/dbraw/zinc/83/05/34/291830534.db2.gz PPMYCUXILXLLNS-KLJDGLGGSA-N 0 0 504.656 4.269 40 30 biogenic,in-vitro KIEBRN COc1cc([C@H]2c3cc(OC)c(OC)cc3[C@@H](Nc3ccc(C#N)cc3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1O ZINC000031840887 553861976 /nfs/dbraw/zinc/86/19/76/553861976.db2.gz WGEAIKSPJFUISL-GIIILEAUSA-N 0 0 516.550 4.386 40 30 KIEBRN COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1C#N ZINC000032116570 553865039 /nfs/dbraw/zinc/86/50/39/553865039.db2.gz HMVOPXBFSGZDRS-IWIPYMOSSA-N 0 0 513.575 4.293 40 30 KIEBRN CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502695 553867533 /nfs/dbraw/zinc/86/75/33/553867533.db2.gz JJNURKGBINSCLM-DKMLNRGDSA-N 0 0 511.713 4.403 40 30 KIEBRN CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502697 553867502 /nfs/dbraw/zinc/86/75/02/553867502.db2.gz JJNURKGBINSCLM-CRBNOVAWSA-N 0 0 511.713 4.403 40 30 KIEBRN CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502699 553867498 /nfs/dbraw/zinc/86/74/98/553867498.db2.gz JJNURKGBINSCLM-UEKNMVOQSA-N 0 0 511.713 4.403 40 30 KIEBRN CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 ZINC000032502701 553867582 /nfs/dbraw/zinc/86/75/82/553867582.db2.gz JJNURKGBINSCLM-AHFSYRQFSA-N 0 0 511.713 4.403 40 30 KIEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Oc3ccccc3)cc2)cc1 ZINC000032504254 553867494 /nfs/dbraw/zinc/86/74/94/553867494.db2.gz UKCFCQULLHRHGF-WRBPGETISA-N 0 0 508.621 4.332 40 30 KIEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Oc3ccccc3)cc2)cc1 ZINC000032504256 553867567 /nfs/dbraw/zinc/86/75/67/553867567.db2.gz UKCFCQULLHRHGF-SJPQPCSQSA-N 0 0 508.621 4.332 40 30 KIEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Oc3ccccc3)cc2)cc1 ZINC000032504258 553867519 /nfs/dbraw/zinc/86/75/19/553867519.db2.gz UKCFCQULLHRHGF-ZLRXHDJFSA-N 0 0 508.621 4.332 40 30 KIEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Oc3ccccc3)cc2)cc1 ZINC000032504260 553867572 /nfs/dbraw/zinc/86/75/72/553867572.db2.gz UKCFCQULLHRHGF-XUDGMRMMSA-N 0 0 508.621 4.332 40 30 KIEBRN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504394 553867578 /nfs/dbraw/zinc/86/75/78/553867578.db2.gz ZVXXBMQBXMXLFL-JANAKYDUSA-N 0 0 508.621 4.332 40 30 KIEBRN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504396 553867560 /nfs/dbraw/zinc/86/75/60/553867560.db2.gz ZVXXBMQBXMXLFL-SBQKEBQBSA-N 0 0 508.621 4.332 40 30 KIEBRN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504398 553867524 /nfs/dbraw/zinc/86/75/24/553867524.db2.gz ZVXXBMQBXMXLFL-RUAOPHKCSA-N 0 0 508.621 4.332 40 30 KIEBRN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032504400 553867617 /nfs/dbraw/zinc/86/76/17/553867617.db2.gz ZVXXBMQBXMXLFL-YMISKQHRSA-N 0 0 508.621 4.332 40 30 KIEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000032506244 553867985 /nfs/dbraw/zinc/86/79/85/553867985.db2.gz CQAFHSFEPSHBLS-SKVYUPKPSA-N 0 0 506.930 4.342 40 30 KIEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000032506246 553867962 /nfs/dbraw/zinc/86/79/62/553867962.db2.gz CQAFHSFEPSHBLS-OOCKBWDGSA-N 0 0 506.930 4.342 40 30 KIEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000032506248 553867976 /nfs/dbraw/zinc/86/79/76/553867976.db2.gz CQAFHSFEPSHBLS-AUGDDYMYSA-N 0 0 506.930 4.342 40 30 KIEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000032506250 553867896 /nfs/dbraw/zinc/86/78/96/553867896.db2.gz CQAFHSFEPSHBLS-LWSZEUSRSA-N 0 0 506.930 4.342 40 30 KIEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OCC)c(OCC)cc1Br ZINC000032506283 553867936 /nfs/dbraw/zinc/86/79/36/553867936.db2.gz OSFXXAIZIDMHPB-JPONUYRWSA-N 0 0 519.483 4.038 40 30 KIEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OCC)c(OCC)cc1Br ZINC000032506285 553867892 /nfs/dbraw/zinc/86/78/92/553867892.db2.gz OSFXXAIZIDMHPB-CZHUJUOQSA-N 0 0 519.483 4.038 40 30 KIEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(OCC)c(OCC)cc1Br ZINC000032506287 553867885 /nfs/dbraw/zinc/86/78/85/553867885.db2.gz OSFXXAIZIDMHPB-XJGHBGDUSA-N 0 0 519.483 4.038 40 30 KIEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(OCC)c(OCC)cc1Br ZINC000032506289 553867970 /nfs/dbraw/zinc/86/79/70/553867970.db2.gz OSFXXAIZIDMHPB-GREVDYEHSA-N 0 0 519.483 4.038 40 30 KIEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cc(Br)cc2C)c1 ZINC000032507226 553868431 /nfs/dbraw/zinc/86/84/31/553868431.db2.gz UIMACCUIZYXOAX-QBZXNNKQSA-N 0 0 507.475 4.218 40 30 KIEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cc(Br)cc2C)c1 ZINC000032507227 553868397 /nfs/dbraw/zinc/86/83/97/553868397.db2.gz UIMACCUIZYXOAX-MCNQUGEWSA-N 0 0 507.475 4.218 40 30 KIEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2c(C)cc(Br)cc2C)c1 ZINC000032507228 553868410 /nfs/dbraw/zinc/86/84/10/553868410.db2.gz UIMACCUIZYXOAX-MQJFURQDSA-N 0 0 507.475 4.218 40 30 KIEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2c(C)cc(Br)cc2C)c1 ZINC000032507229 553868480 /nfs/dbraw/zinc/86/84/80/553868480.db2.gz UIMACCUIZYXOAX-INGUHVLVSA-N 0 0 507.475 4.218 40 30 KIEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cc(Br)cc2C)cc1 ZINC000032507230 553868402 /nfs/dbraw/zinc/86/84/02/553868402.db2.gz CLCZSXKBYJCTRG-QBZXNNKQSA-N 0 0 507.475 4.218 40 30 KIEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cc(Br)cc2C)cc1 ZINC000032507231 553868443 /nfs/dbraw/zinc/86/84/43/553868443.db2.gz CLCZSXKBYJCTRG-MCNQUGEWSA-N 0 0 507.475 4.218 40 30 KIEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2c(C)cc(Br)cc2C)cc1 ZINC000032507232 553868470 /nfs/dbraw/zinc/86/84/70/553868470.db2.gz CLCZSXKBYJCTRG-MQJFURQDSA-N 0 0 507.475 4.218 40 30 KIEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2c(C)cc(Br)cc2C)cc1 ZINC000032507233 553868463 /nfs/dbraw/zinc/86/84/63/553868463.db2.gz CLCZSXKBYJCTRG-INGUHVLVSA-N 0 0 507.475 4.218 40 30 KIEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000032507557 553868446 /nfs/dbraw/zinc/86/84/46/553868446.db2.gz GAQAVGLCWOMCDH-LKPYKVMKSA-N 0 0 504.939 4.083 40 30 KIEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000032507558 553868453 /nfs/dbraw/zinc/86/84/53/553868453.db2.gz GAQAVGLCWOMCDH-CFCAOHIFSA-N 0 0 504.939 4.083 40 30 KIEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000032507559 553868428 /nfs/dbraw/zinc/86/84/28/553868428.db2.gz GAQAVGLCWOMCDH-MALQWJOCSA-N 0 0 504.939 4.083 40 30 KIEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000032507560 553868418 /nfs/dbraw/zinc/86/84/18/553868418.db2.gz GAQAVGLCWOMCDH-TUBZRUKKSA-N 0 0 504.939 4.083 40 30 KIEBRN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000032507561 553868466 /nfs/dbraw/zinc/86/84/66/553868466.db2.gz LEHJHJOAKIPCFG-LKPYKVMKSA-N 0 0 504.939 4.083 40 30 KIEBRN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000032507562 553868382 /nfs/dbraw/zinc/86/83/82/553868382.db2.gz LEHJHJOAKIPCFG-CFCAOHIFSA-N 0 0 504.939 4.083 40 30 KIEBRN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000032507563 553868491 /nfs/dbraw/zinc/86/84/91/553868491.db2.gz LEHJHJOAKIPCFG-MALQWJOCSA-N 0 0 504.939 4.083 40 30 KIEBRN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000032507564 553868407 /nfs/dbraw/zinc/86/84/07/553868407.db2.gz LEHJHJOAKIPCFG-TUBZRUKKSA-N 0 0 504.939 4.083 40 30 KIEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2Cl)c1 ZINC000032507633 553868686 /nfs/dbraw/zinc/86/86/86/553868686.db2.gz GEWYCBYHWYANTC-QVYPKILJSA-N 0 0 513.866 4.255 40 30 KIEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2Cl)c1 ZINC000032507634 553868656 /nfs/dbraw/zinc/86/86/56/553868656.db2.gz GEWYCBYHWYANTC-PKBLUPHSSA-N 0 0 513.866 4.255 40 30 KIEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2Cl)c1 ZINC000032507635 553868654 /nfs/dbraw/zinc/86/86/54/553868654.db2.gz GEWYCBYHWYANTC-DZNXQGIDSA-N 0 0 513.866 4.255 40 30 KIEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2Cl)c1 ZINC000032507636 553868680 /nfs/dbraw/zinc/86/86/80/553868680.db2.gz GEWYCBYHWYANTC-OLRZEJHZSA-N 0 0 513.866 4.255 40 30 KIEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2Cl)cc1 ZINC000032507637 553868650 /nfs/dbraw/zinc/86/86/50/553868650.db2.gz RKIAFGUGPLXWPR-QVYPKILJSA-N 0 0 513.866 4.255 40 30 KIEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2Cl)cc1 ZINC000032507638 553868640 /nfs/dbraw/zinc/86/86/40/553868640.db2.gz RKIAFGUGPLXWPR-PKBLUPHSSA-N 0 0 513.866 4.255 40 30 KIEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2Cl)cc1 ZINC000032507639 553868663 /nfs/dbraw/zinc/86/86/63/553868663.db2.gz RKIAFGUGPLXWPR-DZNXQGIDSA-N 0 0 513.866 4.255 40 30 KIEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2Cl)cc1 ZINC000032507640 553868669 /nfs/dbraw/zinc/86/86/69/553868669.db2.gz RKIAFGUGPLXWPR-OLRZEJHZSA-N 0 0 513.866 4.255 40 30 KIEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032508002 553868682 /nfs/dbraw/zinc/86/86/82/553868682.db2.gz YOIXZPOIMVVFFM-SKVYUPKPSA-N 0 0 506.930 4.342 40 30 KIEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032508003 553868631 /nfs/dbraw/zinc/86/86/31/553868631.db2.gz YOIXZPOIMVVFFM-OOCKBWDGSA-N 0 0 506.930 4.342 40 30 KIEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032508004 553868675 /nfs/dbraw/zinc/86/86/75/553868675.db2.gz YOIXZPOIMVVFFM-AUGDDYMYSA-N 0 0 506.930 4.342 40 30 KIEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032508005 553868694 /nfs/dbraw/zinc/86/86/94/553868694.db2.gz YOIXZPOIMVVFFM-LWSZEUSRSA-N 0 0 506.930 4.342 40 30 KIEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000032508129 553869003 /nfs/dbraw/zinc/86/90/03/553869003.db2.gz OPJPOSZGWYNDGP-DKMLNRGDSA-N 0 0 522.648 4.118 40 30 KIEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000032508130 553868954 /nfs/dbraw/zinc/86/89/54/553868954.db2.gz OPJPOSZGWYNDGP-CRBNOVAWSA-N 0 0 522.648 4.118 40 30 KIEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000032508131 553868882 /nfs/dbraw/zinc/86/88/82/553868882.db2.gz OPJPOSZGWYNDGP-UEKNMVOQSA-N 0 0 522.648 4.118 40 30 KIEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000032508132 553868854 /nfs/dbraw/zinc/86/88/54/553868854.db2.gz OPJPOSZGWYNDGP-AHFSYRQFSA-N 0 0 522.648 4.118 40 30 KIEBRN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000032508165 553868875 /nfs/dbraw/zinc/86/88/75/553868875.db2.gz DNEHUJGXFVQKCA-DKMLNRGDSA-N 0 0 506.649 4.500 40 30 KIEBRN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000032508166 553868984 /nfs/dbraw/zinc/86/89/84/553868984.db2.gz DNEHUJGXFVQKCA-CRBNOVAWSA-N 0 0 506.649 4.500 40 30 KIEBRN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000032508167 553868977 /nfs/dbraw/zinc/86/89/77/553868977.db2.gz DNEHUJGXFVQKCA-UEKNMVOQSA-N 0 0 506.649 4.500 40 30 KIEBRN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000032508168 553868962 /nfs/dbraw/zinc/86/89/62/553868962.db2.gz DNEHUJGXFVQKCA-AHFSYRQFSA-N 0 0 506.649 4.500 40 30 KIEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OCc3ccccc3)cc2)c1 ZINC000032508177 553868842 /nfs/dbraw/zinc/86/88/42/553868842.db2.gz QGLLRIZXBVGURW-DKMLNRGDSA-N 0 0 506.649 4.418 40 30 KIEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OCc3ccccc3)cc2)c1 ZINC000032508178 553868968 /nfs/dbraw/zinc/86/89/68/553868968.db2.gz QGLLRIZXBVGURW-CRBNOVAWSA-N 0 0 506.649 4.418 40 30 KIEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OCc3ccccc3)cc2)c1 ZINC000032508179 553868938 /nfs/dbraw/zinc/86/89/38/553868938.db2.gz QGLLRIZXBVGURW-UEKNMVOQSA-N 0 0 506.649 4.418 40 30 KIEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OCc3ccccc3)cc2)c1 ZINC000032508180 553868912 /nfs/dbraw/zinc/86/89/12/553868912.db2.gz QGLLRIZXBVGURW-AHFSYRQFSA-N 0 0 506.649 4.418 40 30 KIEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000032508181 553868862 /nfs/dbraw/zinc/86/88/62/553868862.db2.gz QJUWVCJNXRIYBC-DKMLNRGDSA-N 0 0 506.649 4.418 40 30 KIEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000032508182 553868916 /nfs/dbraw/zinc/86/89/16/553868916.db2.gz QJUWVCJNXRIYBC-CRBNOVAWSA-N 0 0 506.649 4.418 40 30 KIEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000032508183 553868972 /nfs/dbraw/zinc/86/89/72/553868972.db2.gz QJUWVCJNXRIYBC-UEKNMVOQSA-N 0 0 506.649 4.418 40 30 KIEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OCc3ccccc3)cc2)cc1 ZINC000032508184 553868932 /nfs/dbraw/zinc/86/89/32/553868932.db2.gz QJUWVCJNXRIYBC-AHFSYRQFSA-N 0 0 506.649 4.418 40 30 KIEBRN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000032508189 553868998 /nfs/dbraw/zinc/86/89/98/553868998.db2.gz VXMVCDYGYWYSPE-TYWUXJISSA-N 0 0 522.648 4.118 40 30 KIEBRN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000032508190 553868923 /nfs/dbraw/zinc/86/89/23/553868923.db2.gz VXMVCDYGYWYSPE-WUGQUYCZSA-N 0 0 522.648 4.118 40 30 KIEBRN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000032508191 553868868 /nfs/dbraw/zinc/86/88/68/553868868.db2.gz VXMVCDYGYWYSPE-UYWIMUMHSA-N 0 0 522.648 4.118 40 30 KIEBRN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000032508192 553869005 /nfs/dbraw/zinc/86/90/05/553869005.db2.gz VXMVCDYGYWYSPE-SRJFDJEHSA-N 0 0 522.648 4.118 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl ZINC000032634692 553870847 /nfs/dbraw/zinc/87/08/47/553870847.db2.gz DBAHSWDGPOUKCV-LHUFXSHWSA-N 0 0 505.832 4.327 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl ZINC000032634693 553870819 /nfs/dbraw/zinc/87/08/19/553870819.db2.gz DBAHSWDGPOUKCV-XWFMMPOZSA-N 0 0 505.832 4.327 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl ZINC000032634694 553870823 /nfs/dbraw/zinc/87/08/23/553870823.db2.gz DBAHSWDGPOUKCV-ZKACAFABSA-N 0 0 505.832 4.327 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl ZINC000032634695 553870868 /nfs/dbraw/zinc/87/08/68/553870868.db2.gz DBAHSWDGPOUKCV-JLBSRVSVSA-N 0 0 505.832 4.327 40 30 KIEBRN O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000032634916 553870776 /nfs/dbraw/zinc/87/07/76/553870776.db2.gz HCIPAOYIGMVNMW-LKPYKVMKSA-N 0 0 504.939 4.039 40 30 KIEBRN O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000032634917 553870811 /nfs/dbraw/zinc/87/08/11/553870811.db2.gz HCIPAOYIGMVNMW-CFCAOHIFSA-N 0 0 504.939 4.039 40 30 KIEBRN O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000032634918 553871118 /nfs/dbraw/zinc/87/11/18/553871118.db2.gz HCIPAOYIGMVNMW-MALQWJOCSA-N 0 0 504.939 4.039 40 30 KIEBRN O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000032634919 553871160 /nfs/dbraw/zinc/87/11/60/553871160.db2.gz HCIPAOYIGMVNMW-TUBZRUKKSA-N 0 0 504.939 4.039 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000032635358 553871155 /nfs/dbraw/zinc/87/11/55/553871155.db2.gz AIRYRLCNRDRNGS-LHUFXSHWSA-N 0 0 505.832 4.327 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000032635359 553871138 /nfs/dbraw/zinc/87/11/38/553871138.db2.gz AIRYRLCNRDRNGS-XWFMMPOZSA-N 0 0 505.832 4.327 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000032635360 553871123 /nfs/dbraw/zinc/87/11/23/553871123.db2.gz AIRYRLCNRDRNGS-ZKACAFABSA-N 0 0 505.832 4.327 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000032635361 553871143 /nfs/dbraw/zinc/87/11/43/553871143.db2.gz AIRYRLCNRDRNGS-JLBSRVSVSA-N 0 0 505.832 4.327 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl ZINC000032639240 553871239 /nfs/dbraw/zinc/87/12/39/553871239.db2.gz LFZTZKZIXLTNKF-LHUFXSHWSA-N 0 0 505.832 4.327 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl ZINC000032639241 553871308 /nfs/dbraw/zinc/87/13/08/553871308.db2.gz LFZTZKZIXLTNKF-XWFMMPOZSA-N 0 0 505.832 4.327 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl ZINC000032639242 553871374 /nfs/dbraw/zinc/87/13/74/553871374.db2.gz LFZTZKZIXLTNKF-ZKACAFABSA-N 0 0 505.832 4.327 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl ZINC000032639243 553871292 /nfs/dbraw/zinc/87/12/92/553871292.db2.gz LFZTZKZIXLTNKF-JLBSRVSVSA-N 0 0 505.832 4.327 40 30 KIEBRN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl ZINC000032639312 553871682 /nfs/dbraw/zinc/87/16/82/553871682.db2.gz LBGDWQRUHFVNFY-OLRZEJHZSA-N 0 0 513.866 4.337 40 30 KIEBRN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl ZINC000032639313 553871662 /nfs/dbraw/zinc/87/16/62/553871662.db2.gz LBGDWQRUHFVNFY-PKBLUPHSSA-N 0 0 513.866 4.337 40 30 KIEBRN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl ZINC000032639314 553871623 /nfs/dbraw/zinc/87/16/23/553871623.db2.gz LBGDWQRUHFVNFY-DZNXQGIDSA-N 0 0 513.866 4.337 40 30 KIEBRN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl ZINC000032639315 553871666 /nfs/dbraw/zinc/87/16/66/553871666.db2.gz LBGDWQRUHFVNFY-QVYPKILJSA-N 0 0 513.866 4.337 40 30 KIEBRN O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032639424 553871657 /nfs/dbraw/zinc/87/16/57/553871657.db2.gz VDMRGEJTMRGFNX-LKPYKVMKSA-N 0 0 504.939 4.039 40 30 KIEBRN O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032639425 553871678 /nfs/dbraw/zinc/87/16/78/553871678.db2.gz VDMRGEJTMRGFNX-CFCAOHIFSA-N 0 0 504.939 4.039 40 30 KIEBRN O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032639426 553871701 /nfs/dbraw/zinc/87/17/01/553871701.db2.gz VDMRGEJTMRGFNX-MALQWJOCSA-N 0 0 504.939 4.039 40 30 KIEBRN O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032639427 553871712 /nfs/dbraw/zinc/87/17/12/553871712.db2.gz VDMRGEJTMRGFNX-TUBZRUKKSA-N 0 0 504.939 4.039 40 30 KIEBRN Cc1cc(C)c2c(c1)/C(=N\NC(=S)Nc1cc(S(=O)(=O)N3CCOCC3)ccc1Cl)CCC2 ZINC000033380225 553957870 /nfs/dbraw/zinc/95/78/70/553957870.db2.gz GKEAWQRPVUTZMX-QLYXXIJNSA-N 0 0 507.081 4.005 40 30 KIEBRN C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000033382511 553957861 /nfs/dbraw/zinc/95/78/61/553957861.db2.gz LADIJFMVBFWRCV-UHFFFAOYSA-N 0 0 520.442 4.483 40 30 KIEBRN C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl ZINC000033386206 553958125 /nfs/dbraw/zinc/95/81/25/553958125.db2.gz CFHYXWUUSCNVKV-UHFFFAOYSA-N 0 0 520.442 4.483 40 30 KIEBRN COc1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1 ZINC000033395458 553958418 /nfs/dbraw/zinc/95/84/18/553958418.db2.gz HCEYVZXVPLTYCH-CEUNXORHSA-N 0 0 511.586 4.485 40 30 KIEBRN COc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC(=O)c1ccco1 ZINC000033395671 553958456 /nfs/dbraw/zinc/95/84/56/553958456.db2.gz LJGHFPFKAMITLB-IMRQLAEWSA-N 0 0 505.579 4.119 40 30 KIEBRN N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C/c2ccc(Cl)c(Cl)c2)c(=O)n1-c1ccccc1 ZINC000033416974 553959466 /nfs/dbraw/zinc/95/94/66/553959466.db2.gz STZOCOQJLJUVKE-HSVWJNBRSA-N 0 0 508.434 4.075 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C ZINC000033423040 553959426 /nfs/dbraw/zinc/95/94/26/553959426.db2.gz DZMRHCBPRKVMLD-QFIPXVFZSA-N 0 0 524.603 4.239 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C ZINC000033423041 553959517 /nfs/dbraw/zinc/95/95/17/553959517.db2.gz DZMRHCBPRKVMLD-JOCHJYFZSA-N 0 0 524.603 4.239 40 30 KIEBRN C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C ZINC000033431452 553959863 /nfs/dbraw/zinc/95/98/63/553959863.db2.gz LCGMMMVGFHBXKW-UHFFFAOYSA-N 0 0 500.024 4.138 40 30 KIEBRN COc1ccc(C=c2sc(=C(C#N)C(=O)Nc3ccc(Cl)cc3)n(-c3ccc(OC)cc3)c2=O)cc1 ZINC000033497456 553961251 /nfs/dbraw/zinc/96/12/51/553961251.db2.gz MUHCOULZNUHXDN-AATFJMSOSA-N 0 0 517.994 4.361 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000033563551 553962918 /nfs/dbraw/zinc/96/29/18/553962918.db2.gz YPXOEAWSVXHLNV-UHFFFAOYSA-N 0 0 500.422 4.196 40 30 KIEBRN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OC(=NC1CCCCC1)NC1CCCCC1 ZINC000033575150 553963153 /nfs/dbraw/zinc/96/31/53/553963153.db2.gz QNWZESYDYYCPCQ-UHFFFAOYSA-N 0 0 503.640 4.034 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 ZINC000033602800 553964175 /nfs/dbraw/zinc/96/41/75/553964175.db2.gz ZDTKTDHNKGUBBF-GOSISDBHSA-N 0 0 509.632 4.022 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 ZINC000033602801 553964107 /nfs/dbraw/zinc/96/41/07/553964107.db2.gz ZDTKTDHNKGUBBF-SFHVURJKSA-N 0 0 509.632 4.022 40 30 KIEBRN C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Br)cc1 ZINC000033633205 553965250 /nfs/dbraw/zinc/96/52/50/553965250.db2.gz LEISMEWMIPCIET-UHFFFAOYSA-N 0 0 518.412 4.069 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C ZINC000033658725 553966521 /nfs/dbraw/zinc/96/65/21/553966521.db2.gz BJHLDKQKRLUSBO-QHCPKHFHSA-N 0 0 509.632 4.339 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C ZINC000033658726 553966513 /nfs/dbraw/zinc/96/65/13/553966513.db2.gz BJHLDKQKRLUSBO-HSZRJFAPSA-N 0 0 509.632 4.339 40 30 KIEBRN CC(=O)c1c(C)[nH]c(C(=O)C(C#N)=c2sc(=Cc3ccc(Cl)cc3)c(=O)n2-c2ccccc2)c1C ZINC000033679015 553967694 /nfs/dbraw/zinc/96/76/94/553967694.db2.gz CWJMHBSZCAVKIM-LQXYJZJNSA-N 0 0 501.995 4.086 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 ZINC000033711005 553969500 /nfs/dbraw/zinc/96/95/00/553969500.db2.gz GKQSAWFTPAZLDS-AWEZNQCLSA-N 0 0 503.987 4.487 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 ZINC000033711006 553969463 /nfs/dbraw/zinc/96/94/63/553969463.db2.gz GKQSAWFTPAZLDS-CQSZACIVSA-N 0 0 503.987 4.487 40 30 KIEBRN C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000033733385 553971025 /nfs/dbraw/zinc/97/10/25/553971025.db2.gz UXQWSYFERSQJSY-UHFFFAOYSA-N 0 0 519.549 4.195 40 30 KIEBRN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000033736621 553970999 /nfs/dbraw/zinc/97/09/99/553970999.db2.gz JWFKUHDEEGXJHF-CQSZACIVSA-N 0 0 512.636 4.471 40 30 KIEBRN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000033736622 553970991 /nfs/dbraw/zinc/97/09/91/553970991.db2.gz JWFKUHDEEGXJHF-AWEZNQCLSA-N 0 0 512.636 4.471 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc(CC)cc1 ZINC000033756760 553972186 /nfs/dbraw/zinc/97/21/86/553972186.db2.gz BNPSROQMWKHNFS-UHFFFAOYSA-N 0 0 514.449 4.450 40 30 KIEBRN C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc2ccccc21 ZINC000033758029 553972451 /nfs/dbraw/zinc/97/24/51/553972451.db2.gz UHVQPZDZPYZIDF-UHFFFAOYSA-N 0 0 501.612 4.329 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 ZINC000033758457 553972437 /nfs/dbraw/zinc/97/24/37/553972437.db2.gz LMNNQZCOAQEWLK-HNNXBMFYSA-N 0 0 516.023 4.357 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 ZINC000033758458 553972432 /nfs/dbraw/zinc/97/24/32/553972432.db2.gz LMNNQZCOAQEWLK-OAHLLOKOSA-N 0 0 516.023 4.357 40 30 KIEBRN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 ZINC000033782427 553973512 /nfs/dbraw/zinc/97/35/12/553973512.db2.gz HAPDKHASQLGNAO-OAHLLOKOSA-N 0 0 524.672 4.340 40 30 KIEBRN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 ZINC000033782428 553973496 /nfs/dbraw/zinc/97/34/96/553973496.db2.gz HAPDKHASQLGNAO-HNNXBMFYSA-N 0 0 524.672 4.340 40 30 KIEBRN C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C ZINC000033782545 553973528 /nfs/dbraw/zinc/97/35/28/553973528.db2.gz NIWPZKKUROTNET-UHFFFAOYSA-N 0 0 500.024 4.138 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 ZINC000033784269 553973491 /nfs/dbraw/zinc/97/34/91/553973491.db2.gz YLNRMHODYXFNAR-GOSISDBHSA-N 0 0 509.632 4.022 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 ZINC000033784270 553973500 /nfs/dbraw/zinc/97/35/00/553973500.db2.gz YLNRMHODYXFNAR-SFHVURJKSA-N 0 0 509.632 4.022 40 30 KIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000033834211 553974697 /nfs/dbraw/zinc/97/46/97/553974697.db2.gz FMAAISCTKGNZTE-IEFSCDDCSA-N 0 0 519.594 4.450 40 30 KIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000033834212 553974675 /nfs/dbraw/zinc/97/46/75/553974675.db2.gz FMAAISCTKGNZTE-JWFGRAFASA-N 0 0 519.594 4.450 40 30 KIEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Br)c1 ZINC000033834454 553974917 /nfs/dbraw/zinc/97/49/17/553974917.db2.gz GRRFGGOIFYRTMT-ORPRQENYSA-N 0 0 522.461 4.358 40 30 KIEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Br)c1 ZINC000033834455 553974862 /nfs/dbraw/zinc/97/48/62/553974862.db2.gz GRRFGGOIFYRTMT-MJWYBRSISA-N 0 0 522.461 4.358 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000033872547 553975746 /nfs/dbraw/zinc/97/57/46/553975746.db2.gz IVRWXKMDEJSNSY-ZDUSSCGKSA-N 0 0 518.958 4.387 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000033872549 553975808 /nfs/dbraw/zinc/97/58/08/553975808.db2.gz IVRWXKMDEJSNSY-CYBMUJFWSA-N 0 0 518.958 4.387 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 ZINC000033915764 553976269 /nfs/dbraw/zinc/97/62/69/553976269.db2.gz BJXYSKNGHPTGLN-LJQANCHMSA-N 0 0 507.660 4.494 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 ZINC000033915765 553976577 /nfs/dbraw/zinc/97/65/77/553976577.db2.gz BJXYSKNGHPTGLN-IBGZPJMESA-N 0 0 507.660 4.494 40 30 KIEBRN CCOc1ccccc1O[C@H](c1ccccc1)[C@H](COC(=O)c1ccc([N+](=O)[O-])cc1)OS(C)(=O)=O ZINC000034068545 553980634 /nfs/dbraw/zinc/98/06/34/553980634.db2.gz MKHNDUASQGQRFX-BJKOFHAPSA-N 0 0 515.540 4.315 40 30 in-vitro KIEBRN C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccccc1C ZINC000034702291 553993114 /nfs/dbraw/zinc/99/31/14/553993114.db2.gz UDFXDACDBKKFOJ-UHFFFAOYSA-N 0 0 500.422 4.196 40 30 KIEBRN CC(N=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1Cl ZINC000034706304 553993383 /nfs/dbraw/zinc/99/33/83/553993383.db2.gz QJNCLRBBYLNUES-JJFYIABZSA-N 0 0 507.783 4.412 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccccc1CC ZINC000034719937 553996126 /nfs/dbraw/zinc/99/61/26/553996126.db2.gz ILJSIRBSRJSELN-UHFFFAOYSA-N 0 0 514.449 4.450 40 30 KIEBRN C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 ZINC000034759282 554000964 /nfs/dbraw/zinc/00/09/64/554000964.db2.gz XVFSIGYOCISHQP-UHFFFAOYSA-N 0 0 501.612 4.329 40 30 KIEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC(C)C ZINC000034854312 554021542 /nfs/dbraw/zinc/02/15/42/554021542.db2.gz AGKOZJWDZZNKRL-XORNHQRDSA-N 0 0 501.645 4.383 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C ZINC000034890799 554023300 /nfs/dbraw/zinc/02/33/00/554023300.db2.gz WTBBARVYCQUXNT-LJQANCHMSA-N 0 0 500.650 4.096 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C ZINC000034890800 554023419 /nfs/dbraw/zinc/02/34/19/554023419.db2.gz WTBBARVYCQUXNT-IBGZPJMESA-N 0 0 500.650 4.096 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000035147598 554036214 /nfs/dbraw/zinc/03/62/14/554036214.db2.gz GHJIPQXUFLLREO-AWEZNQCLSA-N 0 0 503.987 4.487 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000035147600 554036201 /nfs/dbraw/zinc/03/62/01/554036201.db2.gz GHJIPQXUFLLREO-CQSZACIVSA-N 0 0 503.987 4.487 40 30 KIEBRN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000035163925 554036620 /nfs/dbraw/zinc/03/66/20/554036620.db2.gz PHDCYZJWGPXXPP-RUZDIDTESA-N 0 0 519.525 4.451 40 30 KIEBRN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000035163927 554036817 /nfs/dbraw/zinc/03/68/17/554036817.db2.gz PHDCYZJWGPXXPP-VWLOTQADSA-N 0 0 519.525 4.451 40 30 KIEBRN COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O ZINC000035163937 554036775 /nfs/dbraw/zinc/03/67/75/554036775.db2.gz NTWGKNKINAARMK-RUZDIDTESA-N 0 0 507.514 4.378 40 30 KIEBRN COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O ZINC000035163939 554036675 /nfs/dbraw/zinc/03/66/75/554036675.db2.gz NTWGKNKINAARMK-VWLOTQADSA-N 0 0 507.514 4.378 40 30 KIEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)[C@H]3c3cccnc3)c2c1 ZINC000035164021 554037055 /nfs/dbraw/zinc/03/70/55/554037055.db2.gz REUPYHVVUKIZJK-AREMUKBSSA-N 0 0 513.550 4.410 40 30 KIEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)[C@@H]3c3cccnc3)c2c1 ZINC000035164023 554037030 /nfs/dbraw/zinc/03/70/30/554037030.db2.gz REUPYHVVUKIZJK-SANMLTNESA-N 0 0 513.550 4.410 40 30 KIEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)[C@H]3c3ccccn3)c2c1 ZINC000035164025 554037043 /nfs/dbraw/zinc/03/70/43/554037043.db2.gz MPGRLIKAUKILAS-AREMUKBSSA-N 0 0 513.550 4.410 40 30 KIEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)[C@@H]3c3ccccn3)c2c1 ZINC000035164028 554036987 /nfs/dbraw/zinc/03/69/87/554036987.db2.gz MPGRLIKAUKILAS-SANMLTNESA-N 0 0 513.550 4.410 40 30 KIEBRN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000035164160 554037220 /nfs/dbraw/zinc/03/72/20/554037220.db2.gz VWFPNCATTRULQG-XMMPIXPASA-N 0 0 500.507 4.377 40 30 KIEBRN COC(=O)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000035164163 554037323 /nfs/dbraw/zinc/03/73/23/554037323.db2.gz VWFPNCATTRULQG-DEOSSOPVSA-N 0 0 500.507 4.377 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C ZINC000035352514 554043869 /nfs/dbraw/zinc/04/38/69/554043869.db2.gz GKBSAFGBTIZWIY-QHCPKHFHSA-N 0 0 509.632 4.339 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C ZINC000035352515 554043964 /nfs/dbraw/zinc/04/39/64/554043964.db2.gz GKBSAFGBTIZWIY-HSZRJFAPSA-N 0 0 509.632 4.339 40 30 KIEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O ZINC000035877229 554087829 /nfs/dbraw/zinc/08/78/29/554087829.db2.gz UNHASRZMNROZFB-LDLFBNOTSA-N 0 0 525.623 4.011 40 30 KIEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O ZINC000035877230 554087897 /nfs/dbraw/zinc/08/78/97/554087897.db2.gz UNHASRZMNROZFB-XFEVJDRUSA-N 0 0 525.623 4.011 40 30 KIEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Br)cc1 ZINC000035877265 554087809 /nfs/dbraw/zinc/08/78/09/554087809.db2.gz YWZBSYOYIOHGFV-ORPRQENYSA-N 0 0 522.461 4.358 40 30 KIEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Br)cc1 ZINC000035877266 554087878 /nfs/dbraw/zinc/08/78/78/554087878.db2.gz YWZBSYOYIOHGFV-MJWYBRSISA-N 0 0 522.461 4.358 40 30 KIEBRN C=CCOC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccccc1 ZINC000036553463 554225276 /nfs/dbraw/zinc/22/52/76/554225276.db2.gz AGRGVNONJPJBBF-PTYIDMFESA-N 0 0 535.637 4.103 40 30 KIEBRN C=CCOC(=O)C1=C(NCCc2ccc(OC)c(OC)c2)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccccc1 ZINC000036553465 554225256 /nfs/dbraw/zinc/22/52/56/554225256.db2.gz AGRGVNONJPJBBF-GGKDAACMSA-N 0 0 535.637 4.103 40 30 KIEBRN CN(C)CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S1(=O)=O ZINC000036612753 554226048 /nfs/dbraw/zinc/22/60/48/554226048.db2.gz HULBGMCYOOPZRG-UHFFFAOYSA-N 0 0 510.999 4.314 40 30 KIEBRN CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCN(c4cccc(Cl)c4)CC3)o2)cc1 ZINC000036627630 554227822 /nfs/dbraw/zinc/22/78/22/554227822.db2.gz QRMQUHCHORBCCS-UHFFFAOYSA-N 0 0 500.024 4.224 40 30 KIEBRN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000036627672 554227814 /nfs/dbraw/zinc/22/78/14/554227814.db2.gz KAFVEXUDNPKWIZ-UHFFFAOYSA-N 0 0 512.035 4.368 40 30 KIEBRN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1N1CCN(Cc2ccccc2)CC1 ZINC000036627762 554227904 /nfs/dbraw/zinc/22/79/04/554227904.db2.gz NQNJGDVRJGCGIQ-UHFFFAOYSA-N 0 0 505.644 4.100 40 30 KIEBRN COc1ccc(CCNc2oc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2C#N)cc1OC ZINC000036627769 554227846 /nfs/dbraw/zinc/22/78/46/554227846.db2.gz GQVYYGFPOOUOGH-UHFFFAOYSA-N 0 0 510.616 4.450 40 30 KIEBRN COc1ccc(CCNc2oc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc2C#N)cc1OC ZINC000036627816 554227871 /nfs/dbraw/zinc/22/78/71/554227871.db2.gz KYCSQSLVHANXTD-UHFFFAOYSA-N 0 0 510.616 4.306 40 30 KIEBRN COc1ccc(CCNc2oc(-c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc2C#N)cc1OC ZINC000036627898 554227818 /nfs/dbraw/zinc/22/78/18/554227818.db2.gz YGHNGCILWLMLAA-GOSISDBHSA-N 0 0 510.616 4.306 40 30 KIEBRN COc1ccc(CCNc2oc(-c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc2C#N)cc1OC ZINC000036627901 554227888 /nfs/dbraw/zinc/22/78/88/554227888.db2.gz YGHNGCILWLMLAA-SFHVURJKSA-N 0 0 510.616 4.306 40 30 KIEBRN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1N1CCN(c2ccccc2)CC1 ZINC000036628020 554227833 /nfs/dbraw/zinc/22/78/33/554227833.db2.gz IWQBJYRBTXPVEQ-UHFFFAOYSA-N 0 0 525.634 4.287 40 30 KIEBRN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1NCc1ccc2c(c1)OCO2 ZINC000036628054 554227919 /nfs/dbraw/zinc/22/79/19/554227919.db2.gz DDYINXJSQNNUAE-UHFFFAOYSA-N 0 0 514.563 4.301 40 30 KIEBRN CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1 ZINC000036628086 554227809 /nfs/dbraw/zinc/22/78/09/554227809.db2.gz XUNSSKGOONOAEP-UHFFFAOYSA-N 0 0 527.650 4.356 40 30 KIEBRN CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)cc1 ZINC000036628123 554228273 /nfs/dbraw/zinc/22/82/73/554228273.db2.gz JETJDMDNMUJAJK-UHFFFAOYSA-N 0 0 502.552 4.375 40 30 KIEBRN COc1cc(C(=O)N2CCN(c3oc(/C=C/c4ccc(Cl)cc4)nc3C#N)CC2)cc(OC)c1OC ZINC000036628691 554229482 /nfs/dbraw/zinc/22/94/82/554229482.db2.gz WFSJTELWRKFPSP-RMKNXTFCSA-N 0 0 508.962 4.358 40 30 KIEBRN COc1cc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4Cl)nc3C#N)CC2)cc(OC)c1OC ZINC000036628894 554229490 /nfs/dbraw/zinc/22/94/90/554229490.db2.gz QDGIJSAWWYHTCU-CMDGGOBGSA-N 0 0 508.962 4.358 40 30 KIEBRN CCCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(OC)c(OC)c4)nc3C#N)CC2)cc1 ZINC000036629002 554229564 /nfs/dbraw/zinc/22/95/64/554229564.db2.gz OIZWRLSHCGWJFB-WUXMJOGZSA-N 0 0 502.571 4.485 40 30 KIEBRN CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)CC3)o2)cc1 ZINC000036629187 554229554 /nfs/dbraw/zinc/22/95/54/554229554.db2.gz XXMKNWZRZFUTNO-DHZHZOJOSA-N 0 0 518.570 4.104 40 30 KIEBRN C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)ccc1OCC ZINC000038200269 554274146 /nfs/dbraw/zinc/27/41/46/554274146.db2.gz IQFZLJBFRIOZDP-ASSGYOTOSA-N 0 0 502.636 4.234 40 30 KIEBRN C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)ccc1OCC ZINC000038200270 554274158 /nfs/dbraw/zinc/27/41/58/554274158.db2.gz IQFZLJBFRIOZDP-OGRZUZBBSA-N 0 0 502.636 4.234 40 30 KIEBRN CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2C[C@@H]1CCCO1 ZINC000038204345 554274349 /nfs/dbraw/zinc/27/43/49/554274349.db2.gz XVCBDKZRYRLOJE-GPASJLMESA-N 0 0 516.594 4.068 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000038535153 554274888 /nfs/dbraw/zinc/27/48/88/554274888.db2.gz BUHXFLIYRPTKJG-HNNXBMFYSA-N 0 0 500.422 4.448 40 30 KIEBRN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000038535155 554274879 /nfs/dbraw/zinc/27/48/79/554274879.db2.gz BUHXFLIYRPTKJG-OAHLLOKOSA-N 0 0 500.422 4.448 40 30 KIEBRN CCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C ZINC000039290612 554278684 /nfs/dbraw/zinc/27/86/84/554278684.db2.gz KUVIULQEHSCUHY-SYVNMNFWSA-N 0 0 521.050 4.087 40 30 in-man KIEBRN C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C ZINC000039546189 554279607 /nfs/dbraw/zinc/27/96/07/554279607.db2.gz UPXWDKLFKOWXBH-VWLOTQADSA-N 0 0 518.687 4.032 40 30 KIEBRN C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C ZINC000039546190 554279704 /nfs/dbraw/zinc/27/97/04/554279704.db2.gz UPXWDKLFKOWXBH-RUZDIDTESA-N 0 0 518.687 4.032 40 30 KIEBRN C=C(C)[C@]1(O)CC[C@]2(C)[C@H](CC=C(C)[C@]23Oc2cc(-c4cccnc4)oc(=O)c2[C@@H]3O)[C@@]12CCC(=O)OC2 ZINC000040915180 291824398 /nfs/dbraw/zinc/82/43/98/291824398.db2.gz GADSICAILMLRQB-GVRUMSNVSA-N 0 0 519.594 4.263 40 30 biogenic,in-vitro KIEBRN 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554325390 /nfs/dbraw/zinc/32/53/90/554325390.db2.gz JIEFQQPPIBLUAL-CCMJGWDWSA-N 0 0 536.419 4.033 40 30 KIEBRN C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000058834341 554365910 /nfs/dbraw/zinc/36/59/10/554365910.db2.gz VISLPIDVWNBKBH-ACJNQYEBSA-N 0 0 504.611 4.339 40 30 KIEBRN C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000058834346 554365879 /nfs/dbraw/zinc/36/58/79/554365879.db2.gz VISLPIDVWNBKBH-HSUOJCLFSA-N 0 0 504.611 4.339 40 30 KIEBRN COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=Cc2ccc(OCC(=O)NCCc3ccccc3)cc2)C1=O ZINC000058882542 554371004 /nfs/dbraw/zinc/37/10/04/554371004.db2.gz GQHZEBNVXHSBSI-ITYLOYPMSA-N 0 0 514.553 4.441 40 30 KIEBRN COC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=Cc2ccc(OCC(=O)NC(C)C)cc2)C1=O ZINC000058882570 554371296 /nfs/dbraw/zinc/37/12/96/554371296.db2.gz GACFAABWGQCVFK-BKUYFWCQSA-N 0 0 513.388 4.230 40 30 KIEBRN C/N=C1/S/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C(=O)N1C ZINC000059104178 554379446 /nfs/dbraw/zinc/37/94/46/554379446.db2.gz IFYSSXFUDDESBK-PZDISWOBSA-N 0 0 509.325 4.310 40 30 KIEBRN C/N=C1/S/C(=C\c2cc(OC)c(OCC(=O)Nc3ccc(F)cc3)cc2Br)C(=O)N1C ZINC000059104802 554379972 /nfs/dbraw/zinc/37/99/72/554379972.db2.gz ODZHERZVNPCECC-YKHCWLLVSA-N 0 0 508.369 4.146 40 30 KIEBRN CCOC(=O)COc1c(Br)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC ZINC000059105921 554380579 /nfs/dbraw/zinc/38/05/79/554380579.db2.gz PQNFGXRGRQFROJ-LICLKQGHSA-N 0 0 509.353 4.430 40 30 KIEBRN C#CCOc1c(I)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC ZINC000059105926 554380646 /nfs/dbraw/zinc/38/06/46/554380646.db2.gz BFQFJXGBDOQXMB-GZTJUZNOSA-N 0 0 508.312 4.343 40 30 KIEBRN CCOC(=O)COc1cc(Br)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC ZINC000059105934 554380656 /nfs/dbraw/zinc/38/06/56/554380656.db2.gz CFAMGPMMNDCUCC-GIJQJNRQSA-N 0 0 509.353 4.430 40 30 KIEBRN CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1OCC(=O)OC ZINC000059106049 554380554 /nfs/dbraw/zinc/38/05/54/554380554.db2.gz ODQDTNASLYMVTL-LICLKQGHSA-N 0 0 509.353 4.430 40 30 KIEBRN CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(Br)cc1OCC(=O)OC ZINC000059106059 554380572 /nfs/dbraw/zinc/38/05/72/554380572.db2.gz UFBPRVNNRAOQHV-GIJQJNRQSA-N 0 0 509.353 4.430 40 30 KIEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccc(Br)cc1 ZINC000059139290 554383076 /nfs/dbraw/zinc/38/30/76/554383076.db2.gz SHCRQPMDTMBQCQ-UHFFFAOYSA-N 0 0 515.429 4.364 40 30 KIEBRN CN1C(=O)C(=Cc2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C(=O)N(C)C1=S ZINC000059139411 554383061 /nfs/dbraw/zinc/38/30/61/554383061.db2.gz MRXIEJSSNBXWPN-UHFFFAOYSA-N 0 0 504.793 4.152 40 30 KIEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1ccccc1F ZINC000059139909 554383394 /nfs/dbraw/zinc/38/33/94/554383394.db2.gz BKAIFDSBLUXWIS-UHFFFAOYSA-N 0 0 503.393 4.494 40 30 KIEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1cccc(F)c1 ZINC000059139911 554383404 /nfs/dbraw/zinc/38/34/04/554383404.db2.gz QRPCQNGKYAKENH-UHFFFAOYSA-N 0 0 503.393 4.494 40 30 KIEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1ccc(F)cc1 ZINC000059139913 554383425 /nfs/dbraw/zinc/38/34/25/554383425.db2.gz OOMWZXAYIWYULR-UHFFFAOYSA-N 0 0 503.393 4.494 40 30 KIEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1ccccc1C#N ZINC000059139917 554383450 /nfs/dbraw/zinc/38/34/50/554383450.db2.gz WANSDWODBFUSTH-UHFFFAOYSA-N 0 0 510.413 4.227 40 30 KIEBRN COc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)cc1 ZINC000059401651 554393182 /nfs/dbraw/zinc/39/31/82/554393182.db2.gz AKCMTBGXUKCLKA-ZVHZXABRSA-N 0 0 505.390 4.358 40 30 KIEBRN CCCCC[C@H](O)/C=C/[C@H]1CC/C(=N\O)[C@@H]1CCCCCCC(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-] ZINC000059409249 554393179 /nfs/dbraw/zinc/39/31/79/554393179.db2.gz JRHOQLWXJMCTOG-WDLQODDOSA-N 0 0 517.576 4.009 40 30 KIEBRN C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NC[C@H](O)c5ccc(C)nc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000059409971 554393189 /nfs/dbraw/zinc/39/31/89/554393189.db2.gz DOWDVINPHQCBPO-PNSUKIJOSA-N 0 0 519.686 4.239 40 30 KIEBRN C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NC[C@@H](O)c5ccc(C)nc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000059409975 554393267 /nfs/dbraw/zinc/39/32/67/554393267.db2.gz DOWDVINPHQCBPO-OKIHWNIZSA-N 0 0 519.686 4.239 40 30 KIEBRN COc1ccc(/C=N/N(CCOC(=O)c2cccc3ccccc32)C2=NS(=O)(=O)c3ccccc32)cc1 ZINC000059417252 193897068 /nfs/dbraw/zinc/89/70/68/193897068.db2.gz LSWCHEQDXDIPKV-VUTHCHCSSA-N 0 0 513.575 4.490 40 30 KIEBRN CCOC(=O)c1ccc(-c2ccc(CN=Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)o2)cc1 ZINC000059418335 554394055 /nfs/dbraw/zinc/39/40/55/554394055.db2.gz TUBNXRNNABLWHN-MTDXEUNCSA-N 0 0 513.558 4.335 40 30 KIEBRN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000059418480 554394535 /nfs/dbraw/zinc/39/45/35/554394535.db2.gz XDJQPWHJHIHUFI-DLBLZJNESA-N 0 0 525.026 4.025 40 30 KIEBRN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000059418481 554394568 /nfs/dbraw/zinc/39/45/68/554394568.db2.gz XDJQPWHJHIHUFI-FCKOQQNDSA-N 0 0 525.026 4.025 40 30 KIEBRN C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)c1 ZINC000059418506 554394557 /nfs/dbraw/zinc/39/45/57/554394557.db2.gz RVTRDVQIYWOQCX-FVIVVMBBSA-N 0 0 506.649 4.085 40 30 KIEBRN C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)c1 ZINC000059418507 193898178 /nfs/dbraw/zinc/89/81/78/193898178.db2.gz RVTRDVQIYWOQCX-FOOJEKODSA-N 0 0 506.649 4.085 40 30 KIEBRN C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(SC)cc1)C(C(=O)OCC)=C(C)N=2 ZINC000059418508 193898086 /nfs/dbraw/zinc/89/80/86/193898086.db2.gz PANUAQTXJQDEBW-FVIVVMBBSA-N 0 0 506.649 4.085 40 30 KIEBRN C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(SC)cc1)C(C(=O)OCC)=C(C)N=2 ZINC000059418509 193898164 /nfs/dbraw/zinc/89/81/64/193898164.db2.gz PANUAQTXJQDEBW-FOOJEKODSA-N 0 0 506.649 4.085 40 30 KIEBRN O=[N+]([O-])c1ccc(N=NCc2cc(Br)cc(I)c2O)c([N+](=O)[O-])c1 ZINC000059426241 554395194 /nfs/dbraw/zinc/39/51/94/554395194.db2.gz HSYSHTGQIMLYNC-OMCISZLKSA-N 0 0 507.038 4.022 40 30 KIEBRN CCOc1c(I)cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1OC ZINC000059433792 554395797 /nfs/dbraw/zinc/39/57/97/554395797.db2.gz VJCVNILSVAUEBP-AUEPDCJTSA-N 0 0 509.369 4.231 40 30 KIEBRN CCOc1cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c53)C2=O)CC4)cc(I)c1O ZINC000059474904 554397127 /nfs/dbraw/zinc/39/71/27/554397127.db2.gz ASGDVNIDZFTFIT-OPEKNORGSA-N 0 0 512.303 4.277 40 30 KIEBRN COc1cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c53)C2=O)CC4)cc(I)c1OC ZINC000059474906 554397125 /nfs/dbraw/zinc/39/71/25/554397125.db2.gz OPEBOGJJJKONRB-OPEKNORGSA-N 0 0 512.303 4.190 40 30 KIEBRN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1 ZINC000059475513 193900611 /nfs/dbraw/zinc/90/06/11/193900611.db2.gz WNHMNMJDOHEUSH-UHFFFAOYSA-N 0 0 506.369 4.379 40 30 KIEBRN CCOc1cc(/C=N/N2C(=O)c3cccc4cccc(c43)C2=O)cc(I)c1OC ZINC000059484481 554397656 /nfs/dbraw/zinc/39/76/56/554397656.db2.gz ADTRMROIJZBVKH-WYMPLXKRSA-N 0 0 500.292 4.482 40 30 KIEBRN CCOc1c(I)cc(/C=N/N2C(=O)c3cccc4cccc(c43)C2=O)cc1OC ZINC000059484483 554397657 /nfs/dbraw/zinc/39/76/57/554397657.db2.gz UJOVGJVAZWVRGE-WYMPLXKRSA-N 0 0 500.292 4.482 40 30 KIEBRN C=CCOc1c(I)cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC ZINC000059484748 193901341 /nfs/dbraw/zinc/90/13/41/193901341.db2.gz ISVUAFHTNRWKFN-ZVHZXABRSA-N 0 0 503.340 4.413 40 30 KIEBRN CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/n2cnnc2SCc2ccccc2)C1 ZINC000059489955 554398671 /nfs/dbraw/zinc/39/86/71/554398671.db2.gz IYROQLHUMHLNSM-NDPRVOFDSA-N 0 0 521.647 4.446 40 30 KIEBRN CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/n2cnnc2SCc2ccccc2)C1 ZINC000059489956 554398764 /nfs/dbraw/zinc/39/87/64/554398764.db2.gz IYROQLHUMHLNSM-KQBIVOJMSA-N 0 0 521.647 4.446 40 30 KIEBRN C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000059513158 554400720 /nfs/dbraw/zinc/40/07/20/554400720.db2.gz FFBVNUNSELVACV-ACJNQYEBSA-N 0 0 504.611 4.339 40 30 KIEBRN C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000059513159 554400840 /nfs/dbraw/zinc/40/08/40/554400840.db2.gz FFBVNUNSELVACV-HSUOJCLFSA-N 0 0 504.611 4.339 40 30 KIEBRN CCOc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OC(=O)c1ccccc1 ZINC000059514492 554401519 /nfs/dbraw/zinc/40/15/19/554401519.db2.gz VLSWTDVTTMEXDN-TURZUDJPSA-N 0 0 501.591 4.136 40 30 KIEBRN O=[N+]([O-])c1ccc(Oc2ccccc2CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c([N+](=O)[O-])c1 ZINC000059514604 554401556 /nfs/dbraw/zinc/40/15/56/554401556.db2.gz WGAUWKHKHAAGIS-PCLIKHOPSA-N 0 0 519.522 4.127 40 30 KIEBRN COc1cc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)ccc1OS(=O)(=O)c1ccc(F)cc1 ZINC000059597008 554409105 /nfs/dbraw/zinc/40/91/05/554409105.db2.gz NUMQMBMRKMYAJC-UHFFFAOYSA-N 0 0 513.510 4.395 40 30 KIEBRN COc1cc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)ccc1OC(=O)N(C)C ZINC000059639102 554416728 /nfs/dbraw/zinc/41/67/28/554416728.db2.gz XHTMYAIIIFAWQM-JVWAILMASA-N 0 0 508.558 4.260 40 30 KIEBRN C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)ccc1O ZINC000059677861 554424010 /nfs/dbraw/zinc/42/40/10/554424010.db2.gz WBGXDFIGJKNDTC-OCEWKHMESA-N 0 0 502.636 4.356 40 30 KIEBRN C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)ccc1O ZINC000059677863 554424105 /nfs/dbraw/zinc/42/41/05/554424105.db2.gz WBGXDFIGJKNDTC-MKWGYRPRSA-N 0 0 502.636 4.356 40 30 KIEBRN C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c1 ZINC000059677980 554423970 /nfs/dbraw/zinc/42/39/70/554423970.db2.gz OVIYOOMKIOFLLB-KDSDTBODSA-N 0 0 502.636 4.487 40 30 KIEBRN C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c1 ZINC000059677981 554424100 /nfs/dbraw/zinc/42/41/00/554424100.db2.gz OVIYOOMKIOFLLB-FCYPAOMHSA-N 0 0 502.636 4.487 40 30 KIEBRN C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000059678094 554424007 /nfs/dbraw/zinc/42/40/07/554424007.db2.gz VECMZUJRODHKTL-RGFRMHDHSA-N 0 0 519.582 4.239 40 30 KIEBRN C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000059678096 554424014 /nfs/dbraw/zinc/42/40/14/554424014.db2.gz VECMZUJRODHKTL-XQNWCSQWSA-N 0 0 519.582 4.239 40 30 KIEBRN Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(Cl)cc4Cl)n(C[C@@H]4CCCO4)c3nc12 ZINC000062700645 554507998 /nfs/dbraw/zinc/50/79/98/554507998.db2.gz ASSBAXKPJOADOS-VMRBLXROSA-N 0 0 508.365 4.056 40 30 KIEBRN Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(Cl)cc4Cl)n(C[C@H]4CCCO4)c3nc12 ZINC000062700646 554508014 /nfs/dbraw/zinc/50/80/14/554508014.db2.gz ASSBAXKPJOADOS-XKXFLAFKSA-N 0 0 508.365 4.056 40 30 KIEBRN N#Cc1ccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccc(C(F)(F)F)cc3)cc2)cc1 ZINC000067896799 554534956 /nfs/dbraw/zinc/53/49/56/554534956.db2.gz DXBQUDNSAKCZMI-ILBGXUMGSA-N 0 0 509.484 4.290 40 30 biogenic,in-vitro KIEBRN COc1ccc(CNC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4ccc(C#N)cc4)[C@@H](C)[C@@H]3[C@H]2O)cc1 ZINC000067898901 291844301 /nfs/dbraw/zinc/84/43/01/291844301.db2.gz HKIOXWZXRPBGDJ-BYVDQUEZSA-N 0 0 517.670 4.441 40 30 biogenic,in-vitro KIEBRN COc1ccc(CNC(=O)[C@@H](C)[C@H]2CC[C@@]3(C)CC[C@H](NC(=O)c4ccc(C#N)cc4)[C@@H](C)[C@@H]3[C@H]2O)cc1 ZINC000067898902 291844296 /nfs/dbraw/zinc/84/42/96/291844296.db2.gz HKIOXWZXRPBGDJ-WGNHHVHESA-N 0 0 517.670 4.441 40 30 biogenic,in-vitro KIEBRN C[C@H](C(=O)N(C)Cc1cccnc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000067898909 291847533 /nfs/dbraw/zinc/84/75/33/291847533.db2.gz VNSQSQJYLLRVJN-OGAHGUBHSA-N 0 0 502.659 4.170 40 30 biogenic,in-vitro KIEBRN C[C@H](C(=O)N(C)Cc1cccnc1)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000067898910 291846288 /nfs/dbraw/zinc/84/62/88/291846288.db2.gz VNSQSQJYLLRVJN-YJXDZBRCSA-N 0 0 502.659 4.170 40 30 biogenic,in-vitro KIEBRN C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3c(F)cccc3F)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]12C ZINC000067902176 554535513 /nfs/dbraw/zinc/53/55/13/554535513.db2.gz QIDPBKLVKNTSHV-VEGUFWICSA-N 0 0 533.641 4.124 40 30 biogenic,in-vitro KIEBRN 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656.573 4.206 40 30 KIEBRN COc1cc(C=c2sc(=C(C#N)C(=O)Nc3ccc(C)c(C)c3)n(-c3cccc(S(=O)(=O)N(C)C)c3)c2=O)cc(Br)c1O ZINC000097981696 553996574 /nfs/dbraw/zinc/99/65/74/553996574.db2.gz WPZZLXUKYMJNMZ-JJQKOFMXSA-N 0 0 683.606 4.034 40 30 KIEBRN CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=c2/s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2-c2cccc(Cl)c2C)c1C ZINC000097981702 553996652 /nfs/dbraw/zinc/99/66/52/553996652.db2.gz GBMISVKBKWLIOE-KJKUCSNISA-N 0 0 636.126 4.394 40 30 KIEBRN CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=c2/s/c(=C\c3ccccc3OCC)c(=O)n2-c2cc(C)ccc2C)c1C ZINC000097981726 553996588 /nfs/dbraw/zinc/99/65/88/553996588.db2.gz WBKYXOKPZQSVKA-HBXOUYLNSA-N 0 0 569.683 4.422 40 30 KIEBRN Cc1cc(/C=c2\s/c(=C(\C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000097981740 553996602 /nfs/dbraw/zinc/99/66/02/553996602.db2.gz PABGIQZWZLUTJH-HLRVVDGKSA-N 0 0 529.065 4.085 40 30 KIEBRN N#C/C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C\c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 ZINC000097981743 553996641 /nfs/dbraw/zinc/99/66/41/553996641.db2.gz XCNNQRHGVWDNCS-IMPKUPCNSA-N 0 0 627.726 4.244 40 30 KIEBRN COc1ccc(NC(=O)C(C#N)=c2sc(=Cc3ccc(OC(F)F)cc3)c(=O)n2-c2ccccc2)cc1OC ZINC000097981744 553996563 /nfs/dbraw/zinc/99/65/63/553996563.db2.gz KHMHVKMWZIBVAW-QVJLQZFISA-N 0 0 549.555 4.309 40 30 KIEBRN COc1cccc(NC(=O)C(C#N)=c2sc(=Cc3ccc(OC(F)F)cc3)c(=O)n2-c2ccccc2)c1 ZINC000097981747 553996570 /nfs/dbraw/zinc/99/65/70/553996570.db2.gz AUOQTHPAAWZCIA-MSZHNCGESA-N 0 0 519.529 4.300 40 30 KIEBRN CC(C)(C)C(=O)/C(C#N)=c1/s/c(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1-c1ccc(F)cc1 ZINC000097981755 553996582 /nfs/dbraw/zinc/99/65/82/553996582.db2.gz AGPSQDKBDHTSMT-IKTXLDKTSA-N 0 0 561.620 4.006 40 30 KIEBRN COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(-c3ccc(F)cc3)c2=O)cc1 ZINC000097981760 553996935 /nfs/dbraw/zinc/99/69/35/553996935.db2.gz XBPFYLBSASWQBE-OWDQCQQASA-N 0 0 658.755 4.262 40 30 KIEBRN COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)c3c(C)[nH]c4ccccc43)n(Cc3ccccc3)c2=O)c(OC)c1 ZINC000097981769 553996892 /nfs/dbraw/zinc/99/68/92/553996892.db2.gz ZDFXDGRLYAVXFB-WTVGUAHUSA-N 0 0 535.625 4.151 40 30 KIEBRN N#C/C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)=c1\s/c(=C\c2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccccc1 ZINC000097981770 553996981 /nfs/dbraw/zinc/99/69/81/553996981.db2.gz NIMZUTCUTKBIGG-OGTMMPSQSA-N 0 0 641.753 4.303 40 30 KIEBRN COc1ccc(OC)c(/C=c2\s/c(=C(/C#N)C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(Cc3ccccc3)c2=O)c1 ZINC000097981771 553996887 /nfs/dbraw/zinc/99/68/87/553996887.db2.gz FCSUPCZVXJHSPU-MTDJRTQLSA-N 0 0 656.808 4.412 40 30 KIEBRN Cc1ccc(-n2c(=O)c(=Cc3ccc([N+](=O)[O-])cc3)sc2=C(C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 ZINC000097981775 553997012 /nfs/dbraw/zinc/99/70/12/553997012.db2.gz HWTAIDRVADQURK-VNLDAXEMSA-N 0 0 629.720 4.082 40 30 KIEBRN CCc1ccc(-n2c(=O)c(=Cc3ccc(OC)c(OC)c3OC)sc2=C(C#N)C(=O)Nc2cccc(OC)c2)cc1 ZINC000097981784 553996881 /nfs/dbraw/zinc/99/68/81/553996881.db2.gz KFRFRAPJWCEVRV-SKKUDDIRSA-N 0 0 571.655 4.287 40 30 KIEBRN CCc1ccc(-n2c(=O)c(=Cc3ccc(OC)c(OC)c3OC)sc2=C(C#N)C(=O)Nc2cccc(OC)c2)cc1 ZINC000097981785 553997017 /nfs/dbraw/zinc/99/70/17/553997017.db2.gz KFRFRAPJWCEVRV-CDYUNDJJSA-N 0 0 571.655 4.287 40 30 KIEBRN COc1ccc(-n2c(=O)c(=Cc3ccc(OC)c(OC)c3)sc2=C(C#N)C(=O)Nc2ccccc2C)cc1 ZINC000097981799 553997326 /nfs/dbraw/zinc/99/73/26/553997326.db2.gz HIDKSPPZQZQXFL-GQMRVQKDSA-N 0 0 527.602 4.025 40 30 KIEBRN COc1ccc(C=c2sc(=C(C#N)C(=O)Nc3cccc(C(F)(F)F)c3)n(Cc3ccco3)c2=O)c(OC)c1OC ZINC000097981805 553997295 /nfs/dbraw/zinc/99/72/95/553997295.db2.gz KBDRHTPUCFGMQT-ZVPVIKHOSA-N 0 0 585.560 4.387 40 30 KIEBRN CCN(CC)S(=O)(=O)c1ccc(-c2ccc(/C=c3/s/c(=C(\C#N)C(=O)C(C)(C)C)n(Cc4ccc5c(c4)OCO5)c3=O)o2)cc1 ZINC000097981817 553997261 /nfs/dbraw/zinc/99/72/61/553997261.db2.gz WFLAIFBMGRBQOD-HOEVLCKYSA-N 0 0 647.775 4.096 40 30 KIEBRN CC(C)(C)C(=O)/C(C#N)=c1/s/c(=C\c2cccc(NC(=O)c3ccc(Cl)cc3)c2)c(=O)n1C[C@@H]1CCCO1 ZINC000097981831 553997272 /nfs/dbraw/zinc/99/72/72/553997272.db2.gz VXNWZYKPVVHMBX-QLDOPZKHSA-N 0 0 550.080 4.113 40 30 KIEBRN CC(C)(C)C(=O)/C(C#N)=c1/s/c(=C\c2cccc(NC(=O)c3ccc(Cl)cc3)c2)c(=O)n1C[C@H]1CCCO1 ZINC000097981832 553997275 /nfs/dbraw/zinc/99/72/75/553997275.db2.gz VXNWZYKPVVHMBX-JGLPZHBLSA-N 0 0 550.080 4.113 40 30 KIEBRN N#C/C(C(=O)N1CCCCC1)=c1\s/c(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1C(F)(F)F ZINC000097981863 553997671 /nfs/dbraw/zinc/99/76/71/553997671.db2.gz FBDNCNYSIXJESE-QCKIJXMVSA-N 0 0 638.653 4.283 40 30 KIEBRN COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(-c3ccccc3F)c2=O)cc1 ZINC000097981926 553998255 /nfs/dbraw/zinc/99/82/55/553998255.db2.gz PGHSCTJJBISHLH-FKRHDSKQSA-N 0 0 658.755 4.262 40 30 KIEBRN CC(C)CC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000097982129 554000069 /nfs/dbraw/zinc/00/00/69/554000069.db2.gz RAFORNYXYDPQNO-YXUUDNDMSA-N 0 0 572.753 4.493 40 30 KIEBRN CC(C)CC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000097982130 554000048 /nfs/dbraw/zinc/00/00/48/554000048.db2.gz RAFORNYXYDPQNO-LOTPGWCESA-N 0 0 572.753 4.493 40 30 KIEBRN CC(C)CC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000097982131 554000042 /nfs/dbraw/zinc/00/00/42/554000042.db2.gz RAFORNYXYDPQNO-WFGORPKRSA-N 0 0 572.753 4.493 40 30 KIEBRN CC(C)CC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000097982132 554000106 /nfs/dbraw/zinc/00/01/06/554000106.db2.gz RAFORNYXYDPQNO-OXMZUIPBSA-N 0 0 572.753 4.493 40 30 KIEBRN COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccccc3F)S/C2=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000097982141 553999996 /nfs/dbraw/zinc/99/99/96/553999996.db2.gz RDXYLDIMMMMZHT-MOWOTRKXSA-N 0 0 626.732 4.058 40 30 KIEBRN COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccccc3F)S/C2=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000097982142 554000102 /nfs/dbraw/zinc/00/01/02/554000102.db2.gz RDXYLDIMMMMZHT-FKMACVBZSA-N 0 0 626.732 4.058 40 30 KIEBRN COc1cc(CN=Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc(OC)c1OC(C)=O ZINC000097982384 554001873 /nfs/dbraw/zinc/00/18/73/554001873.db2.gz IEHUXFXBVGIUCN-DHRITJCHSA-N 0 0 548.961 4.438 40 30 KIEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2Cl)cc(OC)c1OC(C)=O ZINC000097982385 554001944 /nfs/dbraw/zinc/00/19/44/554001944.db2.gz QAFKBNMAUGCARL-DHRITJCHSA-N 0 0 548.961 4.438 40 30 KIEBRN COc1cc(CN=Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])cc(OC)c1OC(C)=O ZINC000097982386 554001932 /nfs/dbraw/zinc/00/19/32/554001932.db2.gz VIKQZNGINQPUKD-VULFUBBASA-N 0 0 542.570 4.401 40 30 KIEBRN CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(N=Nc3c(C)nn(-c4nc5ccccc5[nH]4)c3N)c2)cc1 ZINC000097982648 554004379 /nfs/dbraw/zinc/00/43/79/554004379.db2.gz SDROENQCYHPICW-KWSKBAKGSA-N 0 0 546.613 4.412 40 30 KIEBRN CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(N=Nc2c(C)nn(-c3nc4ccccc4[nH]3)c2N)c1 ZINC000097982649 554004274 /nfs/dbraw/zinc/00/42/74/554004274.db2.gz IDROAUSOLSVGHN-KWSKBAKGSA-N 0 0 530.614 4.428 40 30 KIEBRN CC[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)NC1=O ZINC000097983686 554011030 /nfs/dbraw/zinc/01/10/30/554011030.db2.gz PIXBHKPEFIQJEL-SBUZPKSBSA-N 0 0 561.277 4.311 40 30 KIEBRN O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000097983869 554012356 /nfs/dbraw/zinc/01/23/56/554012356.db2.gz ABNYBUOGCHWFSO-NFFVHWSESA-N 0 0 622.872 4.008 40 30 KIEBRN O=c1c(C=NNc2ncc(C(F)(F)F)cc2Cl)c(Sc2nnnn2-c2ccccc2)nc2ccccn12 ZINC000097983876 554012830 /nfs/dbraw/zinc/01/28/30/554012830.db2.gz BZHKSJNWCFQGIK-KVSWJAHQSA-N 0 0 543.922 4.335 40 30 KIEBRN O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000097984406 554016578 /nfs/dbraw/zinc/01/65/78/554016578.db2.gz WMDNQPBBGDGSDS-CNDSNSFTSA-N 0 0 559.873 4.487 40 30 KIEBRN N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000097984729 554018205 /nfs/dbraw/zinc/01/82/05/554018205.db2.gz PGZQZFJJIANMNK-CDSHQWRTSA-N 0 0 559.586 4.209 40 30 KIEBRN CC(N=Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccc2c(c1)NC(=O)CO2 ZINC000097997521 554040308 /nfs/dbraw/zinc/04/03/08/554040308.db2.gz MWYIFEJGLQOQGF-DHRITJCHSA-N 0 0 515.935 4.216 40 30 KIEBRN CC1=C[C@@H](C)C/C=C/[C@@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)CCC(=O)C1=O ZINC000100006376 554178319 /nfs/dbraw/zinc/17/83/19/554178319.db2.gz RIZAHVBYKWUPHQ-RHELHZRFSA-N 0 0 528.649 4.265 40 30 in-vitro KIEBRN CC1=C[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)CCC(=O)C1=O ZINC000100006378 554178283 /nfs/dbraw/zinc/17/82/83/554178283.db2.gz RIZAHVBYKWUPHQ-QOEKROCASA-N 0 0 528.649 4.265 40 30 in-vitro KIEBRN C=CCCCO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 ZINC000100025229 554183325 /nfs/dbraw/zinc/18/33/25/554183325.db2.gz LVHVFVLYUFCEBW-JABZFZETSA-N 0 0 560.599 4.363 40 30 KIEBRN C=CCCCO[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 ZINC000100025230 554183298 /nfs/dbraw/zinc/18/32/98/554183298.db2.gz LVHVFVLYUFCEBW-KJSPXZFKSA-N 0 0 560.599 4.363 40 30 KIEBRN CN1CCN(c2nc(N=NC=C(Br)Cc3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000100028319 554184129 /nfs/dbraw/zinc/18/41/29/554184129.db2.gz MBMZTKMVOJTWFP-XJKQNTHASA-N 0 0 538.410 4.109 40 30 KIEBRN CCOC(=O)c1c(NC(=O)/C(C#N)=c2\s/c(=C\c3ccc(C)o3)c(=O)n2-c2ccc(C)cc2)sc2c1CCCC2 ZINC000100028785 554184178 /nfs/dbraw/zinc/18/41/78/554184178.db2.gz AWZOESRFRAVCBX-QOGWZGNGSA-N 0 0 573.696 4.368 40 30 KIEBRN COc1cc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1N(CCO)CCC#N ZINC000100050142 554194314 /nfs/dbraw/zinc/19/43/14/554194314.db2.gz WECQKZZOBBSHPK-OCOZRVBESA-N 0 0 505.875 4.251 40 30 KIEBRN COC(=O)COc1c(I)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OC ZINC000100061449 554198725 /nfs/dbraw/zinc/19/87/25/554198725.db2.gz OWOKKIWKZKZQSI-GZIVZEMBSA-N 0 0 523.154 4.282 40 30 KIEBRN O=C1C(N2CCOCC2)=C(Cl)/C(=N/S(=O)(=O)c2ccc(Cl)cc2)C(Cl)(Cl)C1(Cl)Cl ZINC000100072353 554202090 /nfs/dbraw/zinc/20/20/90/554202090.db2.gz BFHNPLQZUXSPSD-QRVIBDJDSA-N 0 0 541.067 4.183 40 30 KIEBRN Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNCCO)C(=O)C(=O)C3C(C)C)C(=CNCCO)C(=O)C(=O)C2C(C)C ZINC000100080673 291849295 /nfs/dbraw/zinc/84/92/95/291849295.db2.gz MTQWHAXTXSEPHK-JZTLMNBPSA-N 0 0 604.700 4.243 40 30 KIEBRN CC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000100084541 554208148 /nfs/dbraw/zinc/20/81/48/554208148.db2.gz JXDPAMPFHQIHPY-NDZAJKAJSA-N 0 0 587.743 4.321 40 30 KIEBRN CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100116537 554223832 /nfs/dbraw/zinc/22/38/32/554223832.db2.gz PLGACQRCZCVKGK-UHFFFAOYSA-N 0 0 557.222 4.207 40 30 KIEBRN Cc1cc(C)nc(N=C(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)Nc2ccccc2F)n1 ZINC000100120154 554224091 /nfs/dbraw/zinc/22/40/91/554224091.db2.gz VDWHKJGOAVYBHA-WRALFONMSA-N 0 0 542.615 4.426 40 30 KIEBRN CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)Cc3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@H](CC[C@@]13CO3)C2(C)C ZINC000100125800 554225090 /nfs/dbraw/zinc/22/50/90/554225090.db2.gz SDGDWRYYHQOQOJ-XXMLZKCSSA-N 0 0 552.664 4.381 40 30 KIEBRN CC(C)(C)OC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1nnc2cccc(O)c21 ZINC000100129337 554225497 /nfs/dbraw/zinc/22/54/97/554225497.db2.gz GVIHTTUDGOKSAO-ILBGXUMGSA-N 0 0 516.554 4.241 40 30 KIEBRN COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000100135144 554226708 /nfs/dbraw/zinc/22/67/08/554226708.db2.gz OPQNCARIZFLNLF-SRIYNNHBSA-N 0 0 635.154 4.324 40 30 in-vitro KIEBRN CC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)CC1 ZINC000100153117 554232208 /nfs/dbraw/zinc/23/22/08/554232208.db2.gz MVKLVMOKQYHQQJ-MFKUBSTISA-N 0 0 559.630 4.254 40 30 KIEBRN CCCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1ccc(Sc2nccn2C)c([N+](=O)[O-])c1 ZINC000100175524 554240623 /nfs/dbraw/zinc/24/06/23/554240623.db2.gz ZKAYESNNCTVBQL-BUVRLJJBSA-N 0 0 547.619 4.254 40 30 KIEBRN CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)C1 ZINC000100187216 554243323 /nfs/dbraw/zinc/24/33/23/554243323.db2.gz MAJKVYADOSBLIS-LJISFOLRSA-N 0 0 640.807 4.441 40 30 KIEBRN CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)C1 ZINC000100187223 554243339 /nfs/dbraw/zinc/24/33/39/554243339.db2.gz MAJKVYADOSBLIS-IGKMFZNPSA-N 0 0 640.807 4.441 40 30 KIEBRN CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCCCC3)c2)C1 ZINC000100187232 554243316 /nfs/dbraw/zinc/24/33/16/554243316.db2.gz LPBDXPBGPARSTL-LJISFOLRSA-N 0 0 640.807 4.441 40 30 KIEBRN CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCCCC3)c2)C1 ZINC000100187240 554243353 /nfs/dbraw/zinc/24/33/53/554243353.db2.gz LPBDXPBGPARSTL-IGKMFZNPSA-N 0 0 640.807 4.441 40 30 KIEBRN CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000100187485 554243394 /nfs/dbraw/zinc/24/33/94/554243394.db2.gz BAMDUKNYAZSMDL-NHFJDJAPSA-N 0 0 529.663 4.203 40 30 KIEBRN CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCOCC2)c(S(=O)(=O)N2CCCCC2)c1 ZINC000100187491 554243307 /nfs/dbraw/zinc/24/33/07/554243307.db2.gz CLAFQYMEFGKGEU-NHFJDJAPSA-N 0 0 529.663 4.203 40 30 KIEBRN COc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100188049 554243345 /nfs/dbraw/zinc/24/33/45/554243345.db2.gz AFSAOJBTQIPZRD-RAWMCFOBSA-N 0 0 592.338 4.278 40 30 KIEBRN CCOc1ccc2[nH]c(SCC(=NS(=O)(=O)c3ccc(C)cc3)N3CCN(S(=O)(=O)c4ccc(C)cc4)C3)nc2c1 ZINC000100189908 554244193 /nfs/dbraw/zinc/24/41/93/554244193.db2.gz WRUHNSLLENPEKV-QVTSOHHYSA-N 0 0 613.787 4.422 40 30 KIEBRN CCN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc2c(c1)OCO2 ZINC000100196455 554246191 /nfs/dbraw/zinc/24/61/91/554246191.db2.gz KKLLGKQEXSOYID-HLGQQVFSSA-N 0 0 523.352 4.000 40 30 KIEBRN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc2c(c1)OCO2 ZINC000100196462 554246181 /nfs/dbraw/zinc/24/61/81/554246181.db2.gz KKLLGKQEXSOYID-DVCONVQISA-N 0 0 523.352 4.000 40 30 KIEBRN C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 ZINC000100216082 554250413 /nfs/dbraw/zinc/25/04/13/554250413.db2.gz CCCCHJIIKHRHSE-PDUUCECCSA-N 0 0 538.600 4.087 40 30 KIEBRN C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2 ZINC000100216086 554250288 /nfs/dbraw/zinc/25/02/88/554250288.db2.gz CCCCHJIIKHRHSE-KJANZVAVSA-N 0 0 538.600 4.087 40 30 KIEBRN CCOc1c(I)cc(I)cc1CN=Nc1nc(C)cc(COC)c1C#N ZINC000100221969 554252015 /nfs/dbraw/zinc/25/20/15/554252015.db2.gz ZHBHACHZKOWHFJ-AFPJDJCSSA-N 0 0 576.176 4.462 40 30 KIEBRN CCOc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1F ZINC000100226960 554253471 /nfs/dbraw/zinc/25/34/71/554253471.db2.gz VVKPCFYMHWQKGR-NDZAJKAJSA-N 0 0 535.624 4.261 40 30 KIEBRN CCOc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc(F)cc1 ZINC000100228126 554253960 /nfs/dbraw/zinc/25/39/60/554253960.db2.gz WTHOJGIIBZPKMA-NDZAJKAJSA-N 0 0 535.624 4.261 40 30 KIEBRN Cc1ccc(S(=O)(=O)N/N=C2\C[C@@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@H](c3ccccc3)[C@@H]2C(=O)OC(C)(C)C)cc1 ZINC000100236638 554258501 /nfs/dbraw/zinc/25/85/01/554258501.db2.gz YDQFEAJMPQODHM-JVKFKPKGSA-N 0 0 572.724 4.484 40 30 KIEBRN Cc1ccc(S(=O)(=O)N/N=C2\C[C@@](C)(O)[C@@H](C(=O)OC(C)(C)C)[C@H](c3ccccc3)[C@@H]2C(=O)OC(C)(C)C)cc1 ZINC000100236640 554258634 /nfs/dbraw/zinc/25/86/34/554258634.db2.gz YDQFEAJMPQODHM-LWZHHKJOSA-N 0 0 572.724 4.484 40 30 KIEBRN Cc1ccc(S(=O)(=O)N/N=C2\C[C@](C)(O)[C@@H](C(=O)OC(C)(C)C)[C@H](c3ccccc3)[C@@H]2C(=O)OC(C)(C)C)cc1 ZINC000100236642 554258525 /nfs/dbraw/zinc/25/85/25/554258525.db2.gz YDQFEAJMPQODHM-CAJVWPIWSA-N 0 0 572.724 4.484 40 30 KIEBRN Cc1ccc(S(=O)(=O)N/N=C2\C[C@@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)OC(C)(C)C)cc1 ZINC000100236657 554258617 /nfs/dbraw/zinc/25/86/17/554258617.db2.gz DOXZXPPIXLMYEL-JVKFKPKGSA-N 0 0 617.721 4.392 40 30 KIEBRN Cc1ccc(S(=O)(=O)N/N=C2\C[C@@](C)(O)[C@@H](C(=O)OC(C)(C)C)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)OC(C)(C)C)cc1 ZINC000100236663 554258947 /nfs/dbraw/zinc/25/89/47/554258947.db2.gz DOXZXPPIXLMYEL-LWZHHKJOSA-N 0 0 617.721 4.392 40 30 KIEBRN Cc1ccc(S(=O)(=O)N/N=C2\C[C@](C)(O)[C@@H](C(=O)OC(C)(C)C)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)OC(C)(C)C)cc1 ZINC000100236666 554258912 /nfs/dbraw/zinc/25/89/12/554258912.db2.gz DOXZXPPIXLMYEL-CAJVWPIWSA-N 0 0 617.721 4.392 40 30 KIEBRN Cc1c(C=[NH+][N-]c2nnc([N-][NH+]=Cc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C ZINC000100245768 554261308 /nfs/dbraw/zinc/26/13/08/554261308.db2.gz KLYRMTOMIBUROV-SMVCDFMASA-N 0 0 586.660 4.117 40 30 KIEBRN C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000100250839 554262390 /nfs/dbraw/zinc/26/23/90/554262390.db2.gz MVHJVOAHOTZEGM-GTWFGUSFSA-N 0 0 581.090 4.260 40 30 KIEBRN C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000100250845 554262347 /nfs/dbraw/zinc/26/23/47/554262347.db2.gz MVHJVOAHOTZEGM-SJJVXOANSA-N 0 0 581.090 4.260 40 30 KIEBRN C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O ZINC000100250898 554262630 /nfs/dbraw/zinc/26/26/30/554262630.db2.gz CSBJNHCLVNIQHU-CMISJSSVSA-N 0 0 562.688 4.418 40 30 KIEBRN C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O ZINC000100250900 554262625 /nfs/dbraw/zinc/26/26/25/554262625.db2.gz CSBJNHCLVNIQHU-DBXPASCUSA-N 0 0 562.688 4.418 40 30 KIEBRN COc1cc(C#N)cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100253210 554263709 /nfs/dbraw/zinc/26/37/09/554263709.db2.gz GUQZLYIWWPZTMO-UHFFFAOYSA-N 0 0 552.536 4.090 40 30 KIEBRN Cn1ccnc1Sc1ccc(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] ZINC000100269159 554268671 /nfs/dbraw/zinc/26/86/71/554268671.db2.gz VBYCGNKNLKVLOO-BUVRLJJBSA-N 0 0 545.603 4.008 40 30 KIEBRN Cn1ccnc1Sc1ccc(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000100269172 554268583 /nfs/dbraw/zinc/26/85/83/554268583.db2.gz STXFZDQXOQJUON-VUTHCHCSSA-N 0 0 622.689 4.345 40 30 KIEBRN CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)CC1 ZINC000100270071 554268768 /nfs/dbraw/zinc/26/87/68/554268768.db2.gz RVHYGIWKPRHIRN-QUPMIFSKSA-N 0 0 554.717 4.262 40 30 KIEBRN COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=Cc2ccc(OCC(=O)NCc3ccco3)cc2)C1=O ZINC000100274968 554271625 /nfs/dbraw/zinc/27/16/25/554271625.db2.gz YGIIXHNHKKBQIY-MYYYXRDXSA-N 0 0 500.551 4.469 40 30 KIEBRN COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(=Cc2ccc(OCC(=O)NCc3ccco3)cc2)C1=O ZINC000100274969 554271618 /nfs/dbraw/zinc/27/16/18/554271618.db2.gz IDJWSUMOEAIGEU-MYYYXRDXSA-N 0 0 500.551 4.469 40 30 KIEBRN COC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=Cc2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)C1=O ZINC000100274999 554271678 /nfs/dbraw/zinc/27/16/78/554271678.db2.gz QWFQQAPSXWMXNH-MQXJPVLKSA-N 0 0 555.425 4.000 40 30 KIEBRN COC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=Cc2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)C1=O ZINC000100275005 554271601 /nfs/dbraw/zinc/27/16/01/554271601.db2.gz QWFQQAPSXWMXNH-QPHMKDBKSA-N 0 0 555.425 4.000 40 30 KIEBRN C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2 ZINC000100303458 554292157 /nfs/dbraw/zinc/29/21/57/554292157.db2.gz AJUUZJSAXGRNLW-XKGHIZKOSA-N 0 0 523.589 4.025 40 30 KIEBRN C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2 ZINC000100303462 554292241 /nfs/dbraw/zinc/29/22/41/554292241.db2.gz AJUUZJSAXGRNLW-NTWBUQQASA-N 0 0 523.589 4.025 40 30 KIEBRN C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2 ZINC000100305356 554293604 /nfs/dbraw/zinc/29/36/04/554293604.db2.gz PRRCKZVJBVZWLG-ABBNRAPFSA-N 0 0 526.589 4.103 40 30 KIEBRN C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2 ZINC000100305361 554293645 /nfs/dbraw/zinc/29/36/45/554293645.db2.gz PRRCKZVJBVZWLG-CSJROMOCSA-N 0 0 526.589 4.103 40 30 KIEBRN C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Br)cc1)C(C(=O)OCC)=C(C)N=2 ZINC000100308083 554296362 /nfs/dbraw/zinc/29/63/62/554296362.db2.gz UOMIVCQZZRPURP-LJJBLSSYSA-N 0 0 616.331 4.335 40 30 KIEBRN C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(Br)cc1)C(C(=O)OCC)=C(C)N=2 ZINC000100308091 554296326 /nfs/dbraw/zinc/29/63/26/554296326.db2.gz UOMIVCQZZRPURP-CVGPFBNFSA-N 0 0 616.331 4.335 40 30 KIEBRN COc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1OCc1ccc(Cl)cc1 ZINC000100312821 554301506 /nfs/dbraw/zinc/30/15/06/554301506.db2.gz HTNSQWXATPPCLM-RDRPBHBLSA-N 0 0 538.052 4.386 40 30 KIEBRN CNc1nc(N=NCc2cc(Br)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)ncc1F ZINC000100319033 554303911 /nfs/dbraw/zinc/30/39/11/554303911.db2.gz BWIVBSOYMHZOCW-GYRAYZOKSA-N 0 0 536.274 4.483 40 30 KIEBRN COc1cc(/C=N/N2C(=O)CN(Cc3ccccc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000100325330 554309491 /nfs/dbraw/zinc/30/94/91/554309491.db2.gz GTVISJUQJQFJCM-PTRPMWTQSA-N 0 0 535.597 4.115 40 30 KIEBRN COc1cc(/C=N/N2C(=O)CN(Cc3ccccc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000100325335 554309454 /nfs/dbraw/zinc/30/94/54/554309454.db2.gz GTVISJUQJQFJCM-HPFKMPKOSA-N 0 0 535.597 4.115 40 30 KIEBRN COc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OC)c1 ZINC000100332813 554315428 /nfs/dbraw/zinc/31/54/28/554315428.db2.gz YAKURMMJVDGLTR-LQKURTRISA-N 0 0 504.543 4.414 40 30 KIEBRN C#CCOc1c(I)cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc1OC ZINC000100338978 554323520 /nfs/dbraw/zinc/32/35/20/554323520.db2.gz UXLBGPYBXCOBJL-WOJGMQOQSA-N 0 0 550.330 4.457 40 30 KIEBRN COc1ccc(/C=N/N(CCOC(=O)c2ccccc2Br)C2=NS(=O)(=O)c3ccccc32)cc1 ZINC000100354504 554334001 /nfs/dbraw/zinc/33/40/01/554334001.db2.gz LGQUXBMAWWOBCL-WGOQTCKBSA-N 0 0 542.411 4.100 40 30 KIEBRN C#CCOc1c(I)cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000100362539 554346566 /nfs/dbraw/zinc/34/65/66/554346566.db2.gz BBBLTSKCCRPDTB-WOJGMQOQSA-N 0 0 550.330 4.457 40 30 KIEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(=O)OCc2ccccc2Br)cc1)C(=O)ON1C(=O)CCC1=O ZINC000100362574 554346584 /nfs/dbraw/zinc/34/65/84/554346584.db2.gz IWIURCHJKNNSHJ-FQEVSTJZSA-N 0 0 591.411 4.208 40 30 KIEBRN Fc1ccccc1COc1ccc(Br)cc1CN=Nc1nc(N2CCCC2)nc(N2CCOCC2)n1 ZINC000100410533 554375220 /nfs/dbraw/zinc/37/52/20/554375220.db2.gz XYJMRPHSAYAHGG-LQKURTRISA-N 0 0 556.440 4.235 40 30 KIEBRN Fc1ccc(COc2ccc(Br)cc2CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1 ZINC000100415476 554381552 /nfs/dbraw/zinc/38/15/52/554381552.db2.gz BQUICAMYEUXOPV-LQKURTRISA-N 0 0 556.440 4.235 40 30 KIEBRN O=[N+]([O-])c1cc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)ccc1N1CCOCC1 ZINC000100473136 554399783 /nfs/dbraw/zinc/39/97/83/554399783.db2.gz JQMYIXXBKYJIHF-SGWCAAJKSA-N 0 0 541.674 4.347 40 30 KIEBRN O=C(CSc1nc2ccc(/N=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2s1)NC[C@@H]1CCCO1 ZINC000100473246 554400111 /nfs/dbraw/zinc/40/01/11/554400111.db2.gz SAHYYDQQSQXACF-FOGHPNEFSA-N 0 0 541.655 4.179 40 30 KIEBRN O=C(CSc1nc2ccc(/N=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2s1)NC[C@H]1CCCO1 ZINC000100473251 554400156 /nfs/dbraw/zinc/40/01/56/554400156.db2.gz SAHYYDQQSQXACF-YMSFFTPVSA-N 0 0 541.655 4.179 40 30 KIEBRN O=[N+]([O-])c1cc(/C=N/n2cnnc2SCc2ccccc2)ccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000100473320 554400170 /nfs/dbraw/zinc/40/01/70/554400170.db2.gz XXGDWFMAZJHVGK-OKCVXOCRSA-N 0 0 557.636 4.412 40 30 KIEBRN O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)c1 ZINC000100475811 554400673 /nfs/dbraw/zinc/40/06/73/554400673.db2.gz XCIKPRWWUMXDDE-SGWCAAJKSA-N 0 0 541.674 4.347 40 30 KIEBRN O=[N+]([O-])c1ccc(N2CCCCC2)c(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)c1 ZINC000100475820 554400885 /nfs/dbraw/zinc/40/08/85/554400885.db2.gz ASBPIGMCKRUNQV-SGWCAAJKSA-N 0 0 541.674 4.347 40 30 KIEBRN O=[N+]([O-])c1ccc(N2CCCCC2)c(/C=N/c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCCCC3)c2)c1 ZINC000100475846 554400836 /nfs/dbraw/zinc/40/08/36/554400836.db2.gz YOYYRPWXBPJRLL-SGWCAAJKSA-N 0 0 541.674 4.347 40 30 KIEBRN [NH3+]CCNc1ccc2ccccc2c1S(=O)(=O)OC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000100497577 554404926 /nfs/dbraw/zinc/40/49/26/554404926.db2.gz LAMCCZWFXXIQQU-NDEPHWFRSA-N 0 0 617.680 4.214 40 30 KIEBRN CCCCCCCCCCCC(=O)N[C@H](NC(=S)N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl ZINC000100498023 554404914 /nfs/dbraw/zinc/40/49/14/554404914.db2.gz SVKREBKHKOCTIE-NVXWUHKLSA-N 0 0 522.992 4.371 40 30 KIEBRN CCCCCCCCCCCC(=O)N[C@@H](NC(=S)N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl ZINC000100498026 554404944 /nfs/dbraw/zinc/40/49/44/554404944.db2.gz SVKREBKHKOCTIE-WBVHZDCISA-N 0 0 522.992 4.371 40 30 KIEBRN CCCCCCCCCCCC(=O)N[C@H](NC(=S)N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl ZINC000100498030 554404879 /nfs/dbraw/zinc/40/48/79/554404879.db2.gz SVKREBKHKOCTIE-DOTOQJQBSA-N 0 0 522.992 4.371 40 30 KIEBRN CCCCCCCCCCCC(=O)N[C@@H](NC(=S)N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl ZINC000100498033 554404848 /nfs/dbraw/zinc/40/48/48/554404848.db2.gz SVKREBKHKOCTIE-RDJZCZTQSA-N 0 0 522.992 4.371 40 30 KIEBRN C=CCn1c(=O)c(=C2SC(C)=C(C)N2CC)sc1=C1C(=O)N(c2ccccc2)N=C1Nc1ccccc1 ZINC000100500045 554405492 /nfs/dbraw/zinc/40/54/92/554405492.db2.gz LHWKQRMNYWJLRZ-YJZCZVOBSA-N 0 0 529.691 4.105 40 30 KIEBRN C=CCn1c(=O)c(=C2Sc3ccc(OC)cc3N2C)sc1=C1C(=O)N(c2ccccc2)N=C1Nc1ccccc1 ZINC000100500429 554405437 /nfs/dbraw/zinc/40/54/37/554405437.db2.gz HXSARSBDAXIQMV-CHGLVIDESA-N 0 0 567.696 4.035 40 30 KIEBRN O=C(CN1c2ccccc2C(=NNc2nc3ccccc3c(=O)n2-c2ccccc2)C1=O)Nc1ccccc1 ZINC000100511553 554408683 /nfs/dbraw/zinc/40/86/83/554408683.db2.gz RZTLLEZISVWUDW-MUGXBBEHSA-N 0 0 514.545 4.187 40 30 KIEBRN C=CCN1C(=O)C(=NNc2nc3ccccc3c(=O)n2-c2ccccc2)c2cc(Br)ccc21 ZINC000100511556 554408679 /nfs/dbraw/zinc/40/86/79/554408679.db2.gz DOQZWLPXCCWCBM-XAYXJRQQSA-N 0 0 500.356 4.497 40 30 KIEBRN CCCCCCCCCCn1c(NN=C2C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)[nH]c(=O)n2C ZINC000100517320 554409044 /nfs/dbraw/zinc/40/90/44/554409044.db2.gz MBCCYAKLEFXZSB-UHFFFAOYSA-N 0 0 544.454 4.095 40 30 KIEBRN C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@@H](CC(C)=O)[C@H]21 ZINC000100549831 554414332 /nfs/dbraw/zinc/41/43/32/554414332.db2.gz IUZHRBIHCJAQQJ-DMGSRSGVSA-N 0 0 550.692 4.072 40 30 KIEBRN C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@@H](CC(C)=O)[C@H]21 ZINC000100549834 554414361 /nfs/dbraw/zinc/41/43/61/554414361.db2.gz IUZHRBIHCJAQQJ-AEFJGXGESA-N 0 0 550.692 4.072 40 30 KIEBRN C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@@H](CC(C)=O)[C@H]21 ZINC000100549835 554414415 /nfs/dbraw/zinc/41/44/15/554414415.db2.gz IUZHRBIHCJAQQJ-XIOIADPYSA-N 0 0 550.692 4.072 40 30 KIEBRN C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@@H](CC(C)=O)[C@H]21 ZINC000100549837 554414318 /nfs/dbraw/zinc/41/43/18/554414318.db2.gz IUZHRBIHCJAQQJ-QXCLKFGLSA-N 0 0 550.692 4.072 40 30 KIEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000100588184 554427648 /nfs/dbraw/zinc/42/76/48/554427648.db2.gz ASTNAYUUNCKMEF-DCFHFQCYSA-N 0 0 536.581 4.472 40 30 KIEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000100588186 554427630 /nfs/dbraw/zinc/42/76/30/554427630.db2.gz ASTNAYUUNCKMEF-CCLHPLFOSA-N 0 0 536.581 4.472 40 30 KIEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000100588189 554427655 /nfs/dbraw/zinc/42/76/55/554427655.db2.gz ASTNAYUUNCKMEF-HRFSGMKKSA-N 0 0 536.581 4.472 40 30 KIEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000100588191 554427680 /nfs/dbraw/zinc/42/76/80/554427680.db2.gz ASTNAYUUNCKMEF-NFQMXDRXSA-N 0 0 536.581 4.472 40 30 KIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000100732353 554460200 /nfs/dbraw/zinc/46/02/00/554460200.db2.gz GRONDKXZLNZDSA-LZYPDUGYSA-N 0 0 535.593 4.123 40 30 KIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000100732366 554460225 /nfs/dbraw/zinc/46/02/25/554460225.db2.gz GRONDKXZLNZDSA-VANUSSGQSA-N 0 0 535.593 4.123 40 30 KIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000100732634 554460607 /nfs/dbraw/zinc/46/06/07/554460607.db2.gz LUZKFCDCVPGMPP-AMDXRBSFSA-N 0 0 534.565 4.317 40 30 KIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000100732639 554460669 /nfs/dbraw/zinc/46/06/69/554460669.db2.gz LUZKFCDCVPGMPP-ZPZUNKDASA-N 0 0 534.565 4.317 40 30 KIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000100732657 554460555 /nfs/dbraw/zinc/46/05/55/554460555.db2.gz MVNNASVEPQRXNG-GPUOULLFSA-N 0 0 534.565 4.317 40 30 KIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000100732667 554460560 /nfs/dbraw/zinc/46/05/60/554460560.db2.gz MVNNASVEPQRXNG-SDUSCBPUSA-N 0 0 534.565 4.317 40 30 KIEBRN O=C(CC1S/C(=N/N=C2\C(=O)Nc3ccccc32)N(c2ccc(O)cc2)C1=O)Nc1ccc(Br)cc1 ZINC000100844161 554490865 /nfs/dbraw/zinc/49/08/65/554490865.db2.gz LJPZZANOQBKRAS-FHRUIIQFSA-N 0 0 564.421 4.344 40 30 KIEBRN O=C(CC1S/C(=N/N=C2\C(=O)Nc3ccccc32)N(c2ccc(O)cc2)C1=O)Nc1ccc(Br)cc1 ZINC000100844162 554490882 /nfs/dbraw/zinc/49/08/82/554490882.db2.gz LJPZZANOQBKRAS-BGPWEIADSA-N 0 0 564.421 4.344 40 30 KIEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000100849797 554492292 /nfs/dbraw/zinc/49/22/92/554492292.db2.gz KKEJLDWRJCQVQK-PJKLNKOBSA-N 0 0 554.470 4.393 40 30 KIEBRN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000100849801 554492347 /nfs/dbraw/zinc/49/23/47/554492347.db2.gz KKEJLDWRJCQVQK-IKRTZVAJSA-N 0 0 554.470 4.393 40 30 KIEBRN NS(=O)(=O)c1ccc(NC(=O)C(N=Nc2ccc(Cl)c(C(F)(F)F)c2)C(=O)c2ccccc2)cc1 ZINC000100890481 554512042 /nfs/dbraw/zinc/51/20/42/554512042.db2.gz OZCOBDYEAZQKSA-NDZAJKAJSA-N 0 0 524.908 4.296 40 30 KIEBRN CCCCCCCCn1c(N=NCc2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C ZINC000100896112 554514039 /nfs/dbraw/zinc/51/40/39/554514039.db2.gz SYQYLVKLFPFKMV-OYKKKHCWSA-N 0 0 505.417 4.001 40 30 KIEBRN COc1ccc(NC(=O)CC2S/C(=N\S(=O)(=O)c3ccc(C)cc3)N(c3ccccc3)C2=O)cc1 ZINC000100918722 554520525 /nfs/dbraw/zinc/52/05/25/554520525.db2.gz MINCAPYYYLZMMK-YMVPSHTBSA-N 0 0 509.609 4.226 40 30 KIEBRN COc1ccc(NC(=O)CC2S/C(=N\S(=O)(=O)c3ccc(C)cc3)N(c3ccccc3)C2=O)cc1 ZINC000100918727 554520554 /nfs/dbraw/zinc/52/05/54/554520554.db2.gz MINCAPYYYLZMMK-MCMRFMRISA-N 0 0 509.609 4.226 40 30 KIEBRN COc1cccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccc(C)cc3)N(c3ccccc3)C2=O)c1 ZINC000100918732 554520557 /nfs/dbraw/zinc/52/05/57/554520557.db2.gz YVTSQPYWBHZMJJ-GOTSBPSXSA-N 0 0 509.609 4.226 40 30 KIEBRN COc1cccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccc(C)cc3)N(c3ccccc3)C2=O)c1 ZINC000100918735 554520501 /nfs/dbraw/zinc/52/05/01/554520501.db2.gz YVTSQPYWBHZMJJ-SIHNDCSESA-N 0 0 509.609 4.226 40 30 KIEBRN O=C1N/C(=N\c2ccccc2)S/C1=C/c1cc(I)cc(I)c1O ZINC000100931105 554527529 /nfs/dbraw/zinc/52/75/29/554527529.db2.gz HKEARWWZJGWMJQ-NTUHNPAUSA-N 0 0 548.143 4.493 40 30 KIEBRN COc1cc(Br)c(C=Nn2cnnc2N=NCc2cc(OC)c(OC)cc2Br)cc1OC ZINC000100936211 554530050 /nfs/dbraw/zinc/53/00/50/554530050.db2.gz NCCVRKDMNYTLFA-FRBMZFMISA-N 0 0 568.226 4.166 40 30 KIEBRN CCOc1cc(C=Nn2cnnc2N=NCc2cc(Br)c(O)c(OCC)c2)cc(Br)c1O ZINC000100941960 554532735 /nfs/dbraw/zinc/53/27/35/554532735.db2.gz RHJHGCSDZZYEDI-IUUWICKGSA-N 0 0 568.226 4.340 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 ZINC000100961712 554542463 /nfs/dbraw/zinc/54/24/63/554542463.db2.gz YOVGAKYEESWYGC-UHFFFAOYSA-N 0 0 550.666 4.266 40 30 KIEBRN O=C(CC1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000100972724 554544501 /nfs/dbraw/zinc/54/45/01/554544501.db2.gz LEUVSZJPXNKDSH-LGADCTONSA-N 0 0 501.536 4.187 40 30 KIEBRN O=C(CC1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000100972726 554544492 /nfs/dbraw/zinc/54/44/92/554544492.db2.gz LEUVSZJPXNKDSH-NUIVBQGBSA-N 0 0 501.536 4.187 40 30 KIEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 ZINC000100972788 554544664 /nfs/dbraw/zinc/54/46/64/554544664.db2.gz YUVNHTLVEDYLNS-OVJLLXBISA-N 0 0 542.864 4.306 40 30 KIEBRN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 ZINC000100972791 554544709 /nfs/dbraw/zinc/54/47/09/554544709.db2.gz YUVNHTLVEDYLNS-OCLJWFPGSA-N 0 0 542.864 4.306 40 30 KIEBRN CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 ZINC000100972852 554544698 /nfs/dbraw/zinc/54/46/98/554544698.db2.gz UYIRKQAMIXMCNS-CULCSUMMSA-N 0 0 530.853 4.140 40 30 KIEBRN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 ZINC000100972854 554544696 /nfs/dbraw/zinc/54/46/96/554544696.db2.gz UYIRKQAMIXMCNS-IHIJCHFRSA-N 0 0 530.853 4.140 40 30 KIEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 ZINC000100973306 554545013 /nfs/dbraw/zinc/54/50/13/554545013.db2.gz ARXYQKJIGIPWLM-SRHUDTFWSA-N 0 0 504.442 4.258 40 30 KIEBRN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 ZINC000100973310 554545004 /nfs/dbraw/zinc/54/50/04/554545004.db2.gz ARXYQKJIGIPWLM-OFLRGPKASA-N 0 0 504.442 4.258 40 30 KIEBRN C=CCN1C(=O)/C(=C/c2cccc(I)c2F)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100973380 554544957 /nfs/dbraw/zinc/54/49/57/554544957.db2.gz RYNLLVWESAXYLR-ADXGTRPZSA-N 0 0 528.368 4.278 40 30 KIEBRN CCN1C(=O)/C(=C/c2cccc(I)c2F)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100973467 554545129 /nfs/dbraw/zinc/54/51/29/554545129.db2.gz LDCUSOGQWBSHHS-ZTFLGGKRSA-N 0 0 516.357 4.111 40 30 KIEBRN CCN1C(=O)/C(=C/c2cccc(I)c2F)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000100973584 554545122 /nfs/dbraw/zinc/54/51/22/554545122.db2.gz HIYWDOWFSOBAFA-OOFJHGLJSA-N 0 0 530.384 4.420 40 30 KIEBRN C=CCN1C(=O)/C(=C/c2cccc(I)c2F)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100973662 554545430 /nfs/dbraw/zinc/54/54/30/554545430.db2.gz ZCNDHTTWRLLIKE-RFTHPBJJSA-N 0 0 546.358 4.417 40 30 KIEBRN CCN1C(=O)/C(=C/c2cccc(I)c2F)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100973755 554545452 /nfs/dbraw/zinc/54/54/52/554545452.db2.gz YTOQDEWYTBUCLQ-AAFZZKJISA-N 0 0 534.347 4.251 40 30 KIEBRN C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 ZINC000100974011 554545576 /nfs/dbraw/zinc/54/55/76/554545576.db2.gz FHKXSUAAGNPJMD-XMFNYGHISA-N 0 0 523.430 4.314 40 30 KIEBRN C=CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1ccc(Br)cc1 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/nfs/dbraw/zinc/54/59/62/554545962.db2.gz PTCZWKUTKQRXHW-FTGJVFTCSA-N 0 0 534.397 4.339 40 30 KIEBRN CCN1C(=O)/C(=C/c2cccc(I)c2F)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100974493 554546302 /nfs/dbraw/zinc/54/63/02/554546302.db2.gz XGSOGFGZRWGMPL-LNRKMFJESA-N 0 0 522.386 4.173 40 30 KIEBRN COCCCN1C(=O)/C(=C/c2cccc(I)c2F)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100974624 554546494 /nfs/dbraw/zinc/54/64/94/554546494.db2.gz YPCWMPZSHWKNEW-LVSMMNITSA-N 0 0 560.410 4.128 40 30 KIEBRN N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C/c2ccc(-c3ccccc3Cl)o2)c(=O)n1-c1ccccc1 ZINC000100988721 554549375 /nfs/dbraw/zinc/54/93/75/554549375.db2.gz FOAINMAEWQWCNI-XSUALKIPSA-N 0 0 527.989 4.225 40 30 KIEBRN CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1)[C@@H](c1ccc(N(C)C)cc1)Nc1n[nH]c(C)c12 ZINC000100998581 554551477 /nfs/dbraw/zinc/55/14/77/554551477.db2.gz ZAWCTHSPVNCNTQ-UICHKGEESA-N 0 0 542.636 4.430 40 30 KIEBRN CCOC(=O)[C@@H]1C(=O)C2=C(c3c(C)[nH]nc3N[C@@H]2c2ccc(N(C)C)cc2)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1 ZINC000100998583 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CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1)[C@@H](c1ccc(N(C)C)cc1)Nc1c2c(C)nn1C ZINC000100998612 554551507 /nfs/dbraw/zinc/55/15/07/554551507.db2.gz YPLDYNWYPGTXBW-HWGYZFRUSA-N 0 0 556.663 4.440 40 30 KIEBRN CCOC(=O)[C@@H]1C(=O)C2=C(c3c(C)nn(C)c3N[C@@H]2c2ccc(N(C)C)cc2)[C@@H](C(=O)OCC)[C@H]1c1ccccc1 ZINC000100998614 554551470 /nfs/dbraw/zinc/55/14/70/554551470.db2.gz YPLDYNWYPGTXBW-CJLVWDJLSA-N 0 0 556.663 4.440 40 30 KIEBRN N#C/C(C(=O)Nc1ccccc1)=c1\s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1 ZINC000101025303 554563388 /nfs/dbraw/zinc/56/33/88/554563388.db2.gz QVTRNXSLUJFKJP-WIVSVQHBSA-N 0 0 534.553 4.209 40 30 KIEBRN FC(F)(F)c1cc(-c2ccc(C=NN=c3nc(N4CCOCC4)[nH]c(N4CCOCC4)n3)o2)cc(C(F)(F)F)c1 ZINC000101087862 554580943 /nfs/dbraw/zinc/58/09/43/554580943.db2.gz IGUODNGMYNJPSL-XAZZYMPDSA-N 0 0 571.482 4.288 40 30 KIEBRN CO[C@H]1O[C@@H]2CC[C@H](c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000101133312 554650723 /nfs/dbraw/zinc/65/07/23/554650723.db2.gz UZBDQNWGGGMJJG-LQZPZKLRSA-N 0 0 588.700 4.443 40 30 KIEBRN CO[C@H]1O[C@H]2CC[C@H](c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000101133324 554650667 /nfs/dbraw/zinc/65/06/67/554650667.db2.gz UZBDQNWGGGMJJG-YOHLAYOSSA-N 0 0 588.700 4.443 40 30 KIEBRN C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C=CC(=O)C(OC(C)=O)=C(C)C[C@@H](C)C/C=C/[C@H]3[C@@H]1O ZINC000101137610 290676992 /nfs/dbraw/zinc/67/69/92/290676992.db2.gz YLUDCJQWXLSNNQ-NWJVICLCSA-N 0 0 570.686 4.163 40 30 biogenic,in-vitro KIEBRN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1N1CCN(Cc2ccccc2)CC1 ZINC000101215143 554680943 /nfs/dbraw/zinc/68/09/43/554680943.db2.gz PCBKJHLFKDZTAC-UHFFFAOYSA-N 0 0 539.661 4.282 40 30 KIEBRN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1Br ZINC000101220767 554686877 /nfs/dbraw/zinc/68/68/77/554686877.db2.gz VCVCBLFBVKPWFA-VJBWXMMDSA-N 0 0 504.340 4.380 40 30 KIEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000101299426 554712713 /nfs/dbraw/zinc/71/27/13/554712713.db2.gz YLLJLCPFKOEIGM-IRSBPMFBSA-N 0 0 550.102 4.077 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000101299428 554712738 /nfs/dbraw/zinc/71/27/38/554712738.db2.gz YLLJLCPFKOEIGM-VYUAJBKOSA-N 0 0 550.102 4.077 40 30 KIEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000101299433 554712735 /nfs/dbraw/zinc/71/27/35/554712735.db2.gz YLLJLCPFKOEIGM-LDSPSNANSA-N 0 0 550.102 4.077 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000101299436 554712736 /nfs/dbraw/zinc/71/27/36/554712736.db2.gz YLLJLCPFKOEIGM-ISBWALCUSA-N 0 0 550.102 4.077 40 30 KIEBRN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1)C1CC1 ZINC000101299605 554713084 /nfs/dbraw/zinc/71/30/84/554713084.db2.gz QFYLPNWKFGJNPN-AHFSYRQFSA-N 0 0 509.697 4.157 40 30 KIEBRN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1)C1CC1 ZINC000101299609 554713126 /nfs/dbraw/zinc/71/31/26/554713126.db2.gz QFYLPNWKFGJNPN-CRBNOVAWSA-N 0 0 509.697 4.157 40 30 KIEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1)C1CC1 ZINC000101299615 554712980 /nfs/dbraw/zinc/71/29/80/554712980.db2.gz QFYLPNWKFGJNPN-UEKNMVOQSA-N 0 0 509.697 4.157 40 30 KIEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1)C1CC1 ZINC000101299619 554713073 /nfs/dbraw/zinc/71/30/73/554713073.db2.gz QFYLPNWKFGJNPN-DKMLNRGDSA-N 0 0 509.697 4.157 40 30 KIEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299828 554713554 /nfs/dbraw/zinc/71/35/54/554713554.db2.gz DHBNXRYDIGNJQF-LTBLMGLVSA-N 0 0 598.791 4.272 40 30 KIEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299832 554713548 /nfs/dbraw/zinc/71/35/48/554713548.db2.gz DHBNXRYDIGNJQF-IOGOCWGRSA-N 0 0 598.791 4.272 40 30 KIEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299835 554713534 /nfs/dbraw/zinc/71/35/34/554713534.db2.gz DHBNXRYDIGNJQF-GVHIZKQLSA-N 0 0 598.791 4.272 40 30 KIEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 ZINC000101299837 554713562 /nfs/dbraw/zinc/71/35/62/554713562.db2.gz DHBNXRYDIGNJQF-AMCGRDLQSA-N 0 0 598.791 4.272 40 30 KIEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000101301190 554713543 /nfs/dbraw/zinc/71/35/43/554713543.db2.gz BFLOKJRZUWQEFT-QHFRQTJGSA-N 0 0 550.102 4.077 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000101301191 554713567 /nfs/dbraw/zinc/71/35/67/554713567.db2.gz BFLOKJRZUWQEFT-FYTHJPPQSA-N 0 0 550.102 4.077 40 30 KIEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000101301193 554713564 /nfs/dbraw/zinc/71/35/64/554713564.db2.gz BFLOKJRZUWQEFT-AVNHHJFPSA-N 0 0 550.102 4.077 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000101301195 554713538 /nfs/dbraw/zinc/71/35/38/554713538.db2.gz BFLOKJRZUWQEFT-JREIPVMGSA-N 0 0 550.102 4.077 40 30 KIEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301605 554713817 /nfs/dbraw/zinc/71/38/17/554713817.db2.gz ZIXXGUMNSDGNAQ-RCXMOHGGSA-N 0 0 586.780 4.270 40 30 KIEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301606 554713853 /nfs/dbraw/zinc/71/38/53/554713853.db2.gz ZIXXGUMNSDGNAQ-FZSURXGZSA-N 0 0 586.780 4.270 40 30 KIEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301607 554713862 /nfs/dbraw/zinc/71/38/62/554713862.db2.gz ZIXXGUMNSDGNAQ-KUWYHFEWSA-N 0 0 586.780 4.270 40 30 KIEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301610 554713829 /nfs/dbraw/zinc/71/38/29/554713829.db2.gz ZIXXGUMNSDGNAQ-FUQDXDRDSA-N 0 0 586.780 4.270 40 30 KIEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000101303199 554714007 /nfs/dbraw/zinc/71/40/07/554714007.db2.gz BKYQGFHWOFERDK-SKVRXYAYSA-N 0 0 564.129 4.073 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000101303203 554714003 /nfs/dbraw/zinc/71/40/03/554714003.db2.gz BKYQGFHWOFERDK-XYWJIMBVSA-N 0 0 564.129 4.073 40 30 KIEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000101303206 554713965 /nfs/dbraw/zinc/71/39/65/554713965.db2.gz BKYQGFHWOFERDK-KLCSEFQFSA-N 0 0 564.129 4.073 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000101303209 554714006 /nfs/dbraw/zinc/71/40/06/554714006.db2.gz BKYQGFHWOFERDK-QSFANIELSA-N 0 0 564.129 4.073 40 30 KIEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101303604 554713967 /nfs/dbraw/zinc/71/39/67/554713967.db2.gz PKYKWJSORXAJKI-HOURNZRESA-N 0 0 564.129 4.386 40 30 KIEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101303607 554714001 /nfs/dbraw/zinc/71/40/01/554714001.db2.gz PKYKWJSORXAJKI-BRNCCYLVSA-N 0 0 564.129 4.386 40 30 KIEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101303612 554713973 /nfs/dbraw/zinc/71/39/73/554713973.db2.gz PKYKWJSORXAJKI-IWLNQQTBSA-N 0 0 564.129 4.386 40 30 KIEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101303614 554713980 /nfs/dbraw/zinc/71/39/80/554713980.db2.gz PKYKWJSORXAJKI-GJVYHPQESA-N 0 0 564.129 4.386 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl ZINC000101303698 554713996 /nfs/dbraw/zinc/71/39/96/554713996.db2.gz OISHDQCPFDADPO-KONZYGLOSA-N 0 0 505.832 4.327 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000101303701 554713991 /nfs/dbraw/zinc/71/39/91/554713991.db2.gz OISHDQCPFDADPO-GSXJYVHKSA-N 0 0 505.832 4.327 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl ZINC000101303703 554713975 /nfs/dbraw/zinc/71/39/75/554713975.db2.gz OISHDQCPFDADPO-VRVOZCJNSA-N 0 0 505.832 4.327 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000101303705 554713989 /nfs/dbraw/zinc/71/39/89/554713989.db2.gz OISHDQCPFDADPO-MGKMZIABSA-N 0 0 505.832 4.327 40 30 KIEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000101304313 554714243 /nfs/dbraw/zinc/71/42/43/554714243.db2.gz QSTSVKQDVFYMAS-SKVRXYAYSA-N 0 0 564.129 4.073 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000101304314 554714269 /nfs/dbraw/zinc/71/42/69/554714269.db2.gz QSTSVKQDVFYMAS-XYWJIMBVSA-N 0 0 564.129 4.073 40 30 KIEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000101304320 554714298 /nfs/dbraw/zinc/71/42/98/554714298.db2.gz QSTSVKQDVFYMAS-KLCSEFQFSA-N 0 0 564.129 4.073 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000101304327 554714262 /nfs/dbraw/zinc/71/42/62/554714262.db2.gz QSTSVKQDVFYMAS-QSFANIELSA-N 0 0 564.129 4.073 40 30 KIEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Oc3ccccc3)cc2)cc1OC ZINC000101305092 554714906 /nfs/dbraw/zinc/71/49/06/554714906.db2.gz HKHWSWAUEVQPJV-BWJYGZMJSA-N 0 0 538.647 4.340 40 30 KIEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Oc3ccccc3)cc2)cc1OC ZINC000101305096 554714862 /nfs/dbraw/zinc/71/48/62/554714862.db2.gz HKHWSWAUEVQPJV-JUHMFTLGSA-N 0 0 538.647 4.340 40 30 KIEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Oc3ccccc3)cc2)cc1OC ZINC000101305099 554714879 /nfs/dbraw/zinc/71/48/79/554714879.db2.gz HKHWSWAUEVQPJV-AVRDLCAKSA-N 0 0 538.647 4.340 40 30 KIEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Oc3ccccc3)cc2)cc1OC ZINC000101305103 554714801 /nfs/dbraw/zinc/71/48/01/554714801.db2.gz HKHWSWAUEVQPJV-HEUMIENKSA-N 0 0 538.647 4.340 40 30 KIEBRN COc1ccc(Cl)cc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101307631 554715303 /nfs/dbraw/zinc/71/53/03/554715303.db2.gz LKCGTIWRCYNPNR-XOQSFTMLSA-N 0 0 580.128 4.086 40 30 KIEBRN COc1ccc(Cl)cc1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101307637 554715314 /nfs/dbraw/zinc/71/53/14/554715314.db2.gz LKCGTIWRCYNPNR-LSBPCROLSA-N 0 0 580.128 4.086 40 30 KIEBRN COc1ccc(Cl)cc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101307643 554715320 /nfs/dbraw/zinc/71/53/20/554715320.db2.gz LKCGTIWRCYNPNR-FMMWEVBFSA-N 0 0 580.128 4.086 40 30 KIEBRN COc1ccc(Cl)cc1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101307645 554715287 /nfs/dbraw/zinc/71/52/87/554715287.db2.gz LKCGTIWRCYNPNR-BHIAPFDXSA-N 0 0 580.128 4.086 40 30 KIEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 ZINC000101307946 554715557 /nfs/dbraw/zinc/71/55/57/554715557.db2.gz YXSLYWPIYKCFRQ-QHFRQTJGSA-N 0 0 594.553 4.187 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 ZINC000101307952 554715545 /nfs/dbraw/zinc/71/55/45/554715545.db2.gz YXSLYWPIYKCFRQ-FYTHJPPQSA-N 0 0 594.553 4.187 40 30 KIEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 ZINC000101307958 554715558 /nfs/dbraw/zinc/71/55/58/554715558.db2.gz YXSLYWPIYKCFRQ-AVNHHJFPSA-N 0 0 594.553 4.187 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 ZINC000101307962 554715534 /nfs/dbraw/zinc/71/55/34/554715534.db2.gz YXSLYWPIYKCFRQ-JREIPVMGSA-N 0 0 594.553 4.187 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F ZINC000101308410 554716571 /nfs/dbraw/zinc/71/65/71/554716571.db2.gz BAWWYSRITVRDRV-LKPYKVMKSA-N 0 0 504.939 4.039 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000101308414 554716598 /nfs/dbraw/zinc/71/65/98/554716598.db2.gz BAWWYSRITVRDRV-CFCAOHIFSA-N 0 0 504.939 4.039 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F ZINC000101308418 554716579 /nfs/dbraw/zinc/71/65/79/554716579.db2.gz BAWWYSRITVRDRV-MALQWJOCSA-N 0 0 504.939 4.039 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000101308420 554716552 /nfs/dbraw/zinc/71/65/52/554716552.db2.gz BAWWYSRITVRDRV-TUBZRUKKSA-N 0 0 504.939 4.039 40 30 KIEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F ZINC000101308615 554716601 /nfs/dbraw/zinc/71/66/01/554716601.db2.gz DNXZAJGVJWRRRA-BMYAMNOPSA-N 0 0 583.654 4.443 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F ZINC000101308621 554716574 /nfs/dbraw/zinc/71/65/74/554716574.db2.gz DNXZAJGVJWRRRA-SPDZBJPFSA-N 0 0 583.654 4.443 40 30 KIEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000101308625 554716543 /nfs/dbraw/zinc/71/65/43/554716543.db2.gz DNXZAJGVJWRRRA-QRSAMWPLSA-N 0 0 583.654 4.443 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000101308626 554716515 /nfs/dbraw/zinc/71/65/15/554716515.db2.gz DNXZAJGVJWRRRA-AYQRBTQJSA-N 0 0 583.654 4.443 40 30 KIEBRN Cc1cc(C)cc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101309479 554716794 /nfs/dbraw/zinc/71/67/94/554716794.db2.gz JKYQBOICYNIBNA-KHALBCJQSA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1cc(C)cc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101309481 554716743 /nfs/dbraw/zinc/71/67/43/554716743.db2.gz JKYQBOICYNIBNA-SSBBOGBISA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1cc(C)cc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101309482 554716772 /nfs/dbraw/zinc/71/67/72/554716772.db2.gz JKYQBOICYNIBNA-FLAZSQQCSA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1cc(C)cc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101309483 554716805 /nfs/dbraw/zinc/71/68/05/554716805.db2.gz JKYQBOICYNIBNA-KLAQZQFJSA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1cccc(C)c1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101310057 554717051 /nfs/dbraw/zinc/71/70/51/554717051.db2.gz HGABQRYPHXDGDI-DEPWVTDASA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1cccc(C)c1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101310061 554717100 /nfs/dbraw/zinc/71/71/00/554717100.db2.gz HGABQRYPHXDGDI-YLKSPQFCSA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1cccc(C)c1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101310063 554717045 /nfs/dbraw/zinc/71/70/45/554717045.db2.gz HGABQRYPHXDGDI-GRVOZBODSA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1cccc(C)c1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101310065 554717066 /nfs/dbraw/zinc/71/70/66/554717066.db2.gz HGABQRYPHXDGDI-AVVDOGEYSA-N 0 0 543.711 4.041 40 30 KIEBRN COc1cc(OC)c(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000101310304 554717654 /nfs/dbraw/zinc/71/76/54/554717654.db2.gz FYHGROIWJDFOFD-ISRUFXJRSA-N 0 0 610.154 4.095 40 30 KIEBRN COc1cc(OC)c(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000101310308 554717681 /nfs/dbraw/zinc/71/76/81/554717681.db2.gz FYHGROIWJDFOFD-APGKXFRPSA-N 0 0 610.154 4.095 40 30 KIEBRN COc1cc(OC)c(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000101310312 554717626 /nfs/dbraw/zinc/71/76/26/554717626.db2.gz FYHGROIWJDFOFD-NZXNAABISA-N 0 0 610.154 4.095 40 30 KIEBRN COc1cc(OC)c(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000101310314 554717652 /nfs/dbraw/zinc/71/76/52/554717652.db2.gz FYHGROIWJDFOFD-SNWSGVOOSA-N 0 0 610.154 4.095 40 30 KIEBRN CCCCOc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101310430 554717890 /nfs/dbraw/zinc/71/78/90/554717890.db2.gz KXNIKFUGHBLJRN-VFVLKVLPSA-N 0 0 509.049 4.199 40 30 KIEBRN CCCCOc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101310434 554718161 /nfs/dbraw/zinc/71/81/61/554718161.db2.gz KXNIKFUGHBLJRN-ZILRHYJXSA-N 0 0 509.049 4.199 40 30 KIEBRN CCCCOc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101310437 554718169 /nfs/dbraw/zinc/71/81/69/554718169.db2.gz KXNIKFUGHBLJRN-LDSXRLKVSA-N 0 0 509.049 4.199 40 30 KIEBRN CCCCOc1cccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101310442 554718098 /nfs/dbraw/zinc/71/80/98/554718098.db2.gz KXNIKFUGHBLJRN-UIJGKTELSA-N 0 0 509.049 4.199 40 30 KIEBRN Cc1cccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1C ZINC000101310812 554718563 /nfs/dbraw/zinc/71/85/63/554718563.db2.gz JJFZFRFDAZSSMV-JGCNPFCHSA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1cccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C ZINC000101310814 554718522 /nfs/dbraw/zinc/71/85/22/554718522.db2.gz JJFZFRFDAZSSMV-ZUZOSDLZSA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1cccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C ZINC000101310817 554718529 /nfs/dbraw/zinc/71/85/29/554718529.db2.gz JJFZFRFDAZSSMV-CSBSACIISA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1cccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C ZINC000101310819 554718546 /nfs/dbraw/zinc/71/85/46/554718546.db2.gz JJFZFRFDAZSSMV-UORHDSMHSA-N 0 0 543.711 4.041 40 30 KIEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000101310987 554718550 /nfs/dbraw/zinc/71/85/50/554718550.db2.gz YWSRGIDNWZCIIW-BEGJPEKJSA-N 0 0 518.966 4.212 40 30 KIEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000101310989 554718538 /nfs/dbraw/zinc/71/85/38/554718538.db2.gz YWSRGIDNWZCIIW-SIZOGPLSSA-N 0 0 518.966 4.212 40 30 KIEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000101310990 554718583 /nfs/dbraw/zinc/71/85/83/554718583.db2.gz YWSRGIDNWZCIIW-UNNKNQQXSA-N 0 0 518.966 4.212 40 30 KIEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000101310991 554718592 /nfs/dbraw/zinc/71/85/92/554718592.db2.gz YWSRGIDNWZCIIW-JUPIIPBASA-N 0 0 518.966 4.212 40 30 KIEBRN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000101311089 554718542 /nfs/dbraw/zinc/71/85/42/554718542.db2.gz WKIKTHZBFIZFFM-OQGYQGFJSA-N 0 0 518.966 4.212 40 30 KIEBRN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000101311091 554718595 /nfs/dbraw/zinc/71/85/95/554718595.db2.gz WKIKTHZBFIZFFM-HMANYKETSA-N 0 0 518.966 4.212 40 30 KIEBRN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000101311093 554718584 /nfs/dbraw/zinc/71/85/84/554718584.db2.gz WKIKTHZBFIZFFM-ZIUIFVFQSA-N 0 0 518.966 4.212 40 30 KIEBRN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000101311095 554718856 /nfs/dbraw/zinc/71/88/56/554718856.db2.gz WKIKTHZBFIZFFM-FTSIUXGHSA-N 0 0 518.966 4.212 40 30 KIEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1OC ZINC000101311096 554718841 /nfs/dbraw/zinc/71/88/41/554718841.db2.gz AIMUWVSSQOUQAN-FIOPNPCLSA-N 0 0 548.992 4.220 40 30 KIEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1OC ZINC000101311100 554718803 /nfs/dbraw/zinc/71/88/03/554718803.db2.gz AIMUWVSSQOUQAN-NSNCSVBSSA-N 0 0 548.992 4.220 40 30 KIEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1OC ZINC000101311104 554718853 /nfs/dbraw/zinc/71/88/53/554718853.db2.gz AIMUWVSSQOUQAN-VKKRYKKDSA-N 0 0 548.992 4.220 40 30 KIEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C(F)(F)F)ccc2Cl)cc1OC ZINC000101311106 554718799 /nfs/dbraw/zinc/71/87/99/554718799.db2.gz AIMUWVSSQOUQAN-PFQUQDLLSA-N 0 0 548.992 4.220 40 30 KIEBRN CCOc1cc(Br)c(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311130 554718849 /nfs/dbraw/zinc/71/88/49/554718849.db2.gz LNYZCBZWJCRODX-RPPHORKFSA-N 0 0 539.473 4.162 40 30 KIEBRN CCOc1cc(Br)c(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311132 554718822 /nfs/dbraw/zinc/71/88/22/554718822.db2.gz LNYZCBZWJCRODX-LBINKXCOSA-N 0 0 539.473 4.162 40 30 KIEBRN CCOc1cc(Br)c(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311134 554718832 /nfs/dbraw/zinc/71/88/32/554718832.db2.gz LNYZCBZWJCRODX-QSXARVNPSA-N 0 0 539.473 4.162 40 30 KIEBRN CCOc1cc(Br)c(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311137 554718845 /nfs/dbraw/zinc/71/88/45/554718845.db2.gz LNYZCBZWJCRODX-AFNQKOGSSA-N 0 0 539.473 4.162 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311138 554718835 /nfs/dbraw/zinc/71/88/35/554718835.db2.gz OEWNNBYSZARVCT-SJMAMNNKSA-N 0 0 553.500 4.091 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311140 554718851 /nfs/dbraw/zinc/71/88/51/554718851.db2.gz OEWNNBYSZARVCT-HGMSKCIOSA-N 0 0 553.500 4.091 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311141 554718825 /nfs/dbraw/zinc/71/88/25/554718825.db2.gz OEWNNBYSZARVCT-MAKRWFMKSA-N 0 0 553.500 4.091 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311144 554718810 /nfs/dbraw/zinc/71/88/10/554718810.db2.gz OEWNNBYSZARVCT-KJUJXBPXSA-N 0 0 553.500 4.091 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311145 554718828 /nfs/dbraw/zinc/71/88/28/554718828.db2.gz ZTSYUZFIHJQXFE-MTANOCOASA-N 0 0 583.526 4.099 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311147 554718837 /nfs/dbraw/zinc/71/88/37/554718837.db2.gz ZTSYUZFIHJQXFE-YRHWURMHSA-N 0 0 583.526 4.099 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311148 554718805 /nfs/dbraw/zinc/71/88/05/554718805.db2.gz ZTSYUZFIHJQXFE-AUVATAAUSA-N 0 0 583.526 4.099 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311151 554718816 /nfs/dbraw/zinc/71/88/16/554718816.db2.gz ZTSYUZFIHJQXFE-FOJVISAISA-N 0 0 583.526 4.099 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311231 554719235 /nfs/dbraw/zinc/71/92/35/554719235.db2.gz KMJSVRVZBUFHAU-WHSSRWCZSA-N 0 0 571.490 4.230 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311234 554719264 /nfs/dbraw/zinc/71/92/64/554719264.db2.gz KMJSVRVZBUFHAU-AZIFDFPHSA-N 0 0 571.490 4.230 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311236 554719269 /nfs/dbraw/zinc/71/92/69/554719269.db2.gz KMJSVRVZBUFHAU-LPCYUVBSSA-N 0 0 571.490 4.230 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311237 554719276 /nfs/dbraw/zinc/71/92/76/554719276.db2.gz KMJSVRVZBUFHAU-UOWHPNHJSA-N 0 0 571.490 4.230 40 30 KIEBRN CCOc1cc(Br)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311240 554719233 /nfs/dbraw/zinc/71/92/33/554719233.db2.gz APLBMARHVPRVKB-MTANOCOASA-N 0 0 567.527 4.481 40 30 KIEBRN CCOc1cc(Br)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311246 554719241 /nfs/dbraw/zinc/71/92/41/554719241.db2.gz APLBMARHVPRVKB-YRHWURMHSA-N 0 0 567.527 4.481 40 30 KIEBRN CCOc1cc(Br)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311248 554719220 /nfs/dbraw/zinc/71/92/20/554719220.db2.gz APLBMARHVPRVKB-AUVATAAUSA-N 0 0 567.527 4.481 40 30 KIEBRN CCOc1cc(Br)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311250 554719271 /nfs/dbraw/zinc/71/92/71/554719271.db2.gz APLBMARHVPRVKB-FOJVISAISA-N 0 0 567.527 4.481 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311265 554719474 /nfs/dbraw/zinc/71/94/74/554719474.db2.gz FHMFRVAGQPMABU-MTANOCOASA-N 0 0 567.527 4.399 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311266 554719461 /nfs/dbraw/zinc/71/94/61/554719461.db2.gz FHMFRVAGQPMABU-YRHWURMHSA-N 0 0 567.527 4.399 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311267 554719396 /nfs/dbraw/zinc/71/93/96/554719396.db2.gz FHMFRVAGQPMABU-AUVATAAUSA-N 0 0 567.527 4.399 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311268 554719415 /nfs/dbraw/zinc/71/94/15/554719415.db2.gz FHMFRVAGQPMABU-FOJVISAISA-N 0 0 567.527 4.399 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311269 554719442 /nfs/dbraw/zinc/71/94/42/554719442.db2.gz NZXSNJXPXDGQLR-MTANOCOASA-N 0 0 567.527 4.399 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311270 554719470 /nfs/dbraw/zinc/71/94/70/554719470.db2.gz NZXSNJXPXDGQLR-YRHWURMHSA-N 0 0 567.527 4.399 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311271 554719447 /nfs/dbraw/zinc/71/94/47/554719447.db2.gz NZXSNJXPXDGQLR-AUVATAAUSA-N 0 0 567.527 4.399 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311272 554719476 /nfs/dbraw/zinc/71/94/76/554719476.db2.gz NZXSNJXPXDGQLR-FOJVISAISA-N 0 0 567.527 4.399 40 30 KIEBRN CCOc1cc(Br)c(N2/C(=N\C(=O)C(CC)CC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311302 554719389 /nfs/dbraw/zinc/71/93/89/554719389.db2.gz FEICXOWJEDULOR-JFHYSVCESA-N 0 0 533.510 4.284 40 30 KIEBRN CCOc1cc(Br)c(N2/C(=N\C(=O)C(CC)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311305 554719457 /nfs/dbraw/zinc/71/94/57/554719457.db2.gz FEICXOWJEDULOR-PTOKGBLOSA-N 0 0 533.510 4.284 40 30 KIEBRN CCOc1cc(Br)c(N2/C(=N\C(=O)C(CC)CC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311308 554719486 /nfs/dbraw/zinc/71/94/86/554719486.db2.gz FEICXOWJEDULOR-JITNXMJGSA-N 0 0 533.510 4.284 40 30 KIEBRN CCOc1cc(Br)c(N2/C(=N\C(=O)C(CC)CC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311311 554719439 /nfs/dbraw/zinc/71/94/39/554719439.db2.gz FEICXOWJEDULOR-FCKOFNPBSA-N 0 0 533.510 4.284 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311312 554719651 /nfs/dbraw/zinc/71/96/51/554719651.db2.gz RKKRWCVJRBIGPZ-FYGAMUBJSA-N 0 0 583.526 4.099 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311314 554719618 /nfs/dbraw/zinc/71/96/18/554719618.db2.gz RKKRWCVJRBIGPZ-GNWWKZMVSA-N 0 0 583.526 4.099 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311316 554719621 /nfs/dbraw/zinc/71/96/21/554719621.db2.gz RKKRWCVJRBIGPZ-TWESJDFESA-N 0 0 583.526 4.099 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311319 554719617 /nfs/dbraw/zinc/71/96/17/554719617.db2.gz RKKRWCVJRBIGPZ-AHWFLYHDSA-N 0 0 583.526 4.099 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311321 554719637 /nfs/dbraw/zinc/71/96/37/554719637.db2.gz AXNIOSFJDVUMRJ-VOEFUOKZSA-N 0 0 613.552 4.108 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311323 554719644 /nfs/dbraw/zinc/71/96/44/554719644.db2.gz AXNIOSFJDVUMRJ-KCRZCSGZSA-N 0 0 613.552 4.108 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC ZINC000101311324 554719647 /nfs/dbraw/zinc/71/96/47/554719647.db2.gz AXNIOSFJDVUMRJ-ZZNXBDIWSA-N 0 0 613.552 4.108 40 30 KIEBRN CCOc1cc(Br)c(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC ZINC000101311325 554719614 /nfs/dbraw/zinc/71/96/14/554719614.db2.gz AXNIOSFJDVUMRJ-WBUQLNPZSA-N 0 0 613.552 4.108 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000101311404 554719897 /nfs/dbraw/zinc/71/98/97/554719897.db2.gz HBLHONRIEKOWRK-LKPYKVMKSA-N 0 0 504.939 4.039 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000101311406 554719879 /nfs/dbraw/zinc/71/98/79/554719879.db2.gz HBLHONRIEKOWRK-CFCAOHIFSA-N 0 0 504.939 4.039 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000101311407 554719832 /nfs/dbraw/zinc/71/98/32/554719832.db2.gz HBLHONRIEKOWRK-MALQWJOCSA-N 0 0 504.939 4.039 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000101311412 554719851 /nfs/dbraw/zinc/71/98/51/554719851.db2.gz HBLHONRIEKOWRK-TUBZRUKKSA-N 0 0 504.939 4.039 40 30 KIEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000101311539 554719825 /nfs/dbraw/zinc/71/98/25/554719825.db2.gz JVVJQPNFZFQHEU-ANDCKZICSA-N 0 0 583.654 4.443 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000101311540 554719822 /nfs/dbraw/zinc/71/98/22/554719822.db2.gz JVVJQPNFZFQHEU-SLUDSCIMSA-N 0 0 583.654 4.443 40 30 KIEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000101311542 554719857 /nfs/dbraw/zinc/71/98/57/554719857.db2.gz JVVJQPNFZFQHEU-NHFLFORASA-N 0 0 583.654 4.443 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000101311544 554719874 /nfs/dbraw/zinc/71/98/74/554719874.db2.gz JVVJQPNFZFQHEU-PUBMHDCRSA-N 0 0 583.654 4.443 40 30 KIEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F ZINC000101311602 554719886 /nfs/dbraw/zinc/71/98/86/554719886.db2.gz SKQQWZRODFLGQZ-JLBSRVSVSA-N 0 0 517.829 4.086 40 30 KIEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F ZINC000101311603 554719863 /nfs/dbraw/zinc/71/98/63/554719863.db2.gz SKQQWZRODFLGQZ-XWFMMPOZSA-N 0 0 517.829 4.086 40 30 KIEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F ZINC000101311604 554719818 /nfs/dbraw/zinc/71/98/18/554719818.db2.gz SKQQWZRODFLGQZ-ZKACAFABSA-N 0 0 517.829 4.086 40 30 KIEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F ZINC000101311606 554719888 /nfs/dbraw/zinc/71/98/88/554719888.db2.gz SKQQWZRODFLGQZ-LHUFXSHWSA-N 0 0 517.829 4.086 40 30 KIEBRN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F ZINC000101311610 554720013 /nfs/dbraw/zinc/72/00/13/554720013.db2.gz MOEURQOTKPFEOG-JLBSRVSVSA-N 0 0 517.829 4.086 40 30 KIEBRN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F ZINC000101311611 554720027 /nfs/dbraw/zinc/72/00/27/554720027.db2.gz MOEURQOTKPFEOG-XWFMMPOZSA-N 0 0 517.829 4.086 40 30 KIEBRN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F ZINC000101311613 554720023 /nfs/dbraw/zinc/72/00/23/554720023.db2.gz MOEURQOTKPFEOG-ZKACAFABSA-N 0 0 517.829 4.086 40 30 KIEBRN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F ZINC000101311616 554720004 /nfs/dbraw/zinc/72/00/04/554720004.db2.gz MOEURQOTKPFEOG-LHUFXSHWSA-N 0 0 517.829 4.086 40 30 KIEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F ZINC000101311687 554720019 /nfs/dbraw/zinc/72/00/19/554720019.db2.gz ODTIBGXNJRXUOK-JYCKYRCOSA-N 0 0 612.543 4.326 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F ZINC000101311691 554720048 /nfs/dbraw/zinc/72/00/48/554720048.db2.gz ODTIBGXNJRXUOK-OGABMLMYSA-N 0 0 612.543 4.326 40 30 KIEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F ZINC000101311692 554720021 /nfs/dbraw/zinc/72/00/21/554720021.db2.gz ODTIBGXNJRXUOK-PITQIPGUSA-N 0 0 612.543 4.326 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F ZINC000101311696 554720046 /nfs/dbraw/zinc/72/00/46/554720046.db2.gz ODTIBGXNJRXUOK-UXXJNNTFSA-N 0 0 612.543 4.326 40 30 KIEBRN O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000101311726 554720243 /nfs/dbraw/zinc/72/02/43/554720243.db2.gz SCQARKXMIHMBAO-FGCSILAJSA-N 0 0 538.491 4.405 40 30 KIEBRN O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000101311727 554720287 /nfs/dbraw/zinc/72/02/87/554720287.db2.gz SCQARKXMIHMBAO-JUCSSZCSSA-N 0 0 538.491 4.405 40 30 KIEBRN O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000101311728 554720270 /nfs/dbraw/zinc/72/02/70/554720270.db2.gz SCQARKXMIHMBAO-FBBZVCMGSA-N 0 0 538.491 4.405 40 30 KIEBRN O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000101311729 554720268 /nfs/dbraw/zinc/72/02/68/554720268.db2.gz SCQARKXMIHMBAO-HZVGBVKNSA-N 0 0 538.491 4.405 40 30 KIEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000101311853 554720422 /nfs/dbraw/zinc/72/04/22/554720422.db2.gz JBBJZNUKSXQUHE-MFYLZIOCSA-N 0 0 575.553 4.240 40 30 KIEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000101311854 554720415 /nfs/dbraw/zinc/72/04/15/554720415.db2.gz JBBJZNUKSXQUHE-ZGPGXDPJSA-N 0 0 575.553 4.240 40 30 KIEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000101311855 554720405 /nfs/dbraw/zinc/72/04/05/554720405.db2.gz JBBJZNUKSXQUHE-DGJRVEGVSA-N 0 0 575.553 4.240 40 30 KIEBRN CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000101311856 554720456 /nfs/dbraw/zinc/72/04/56/554720456.db2.gz JBBJZNUKSXQUHE-FHWDKCBKSA-N 0 0 575.553 4.240 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000101311900 554720448 /nfs/dbraw/zinc/72/04/48/554720448.db2.gz KGRHFVNYCHFSQE-KONZYGLOSA-N 0 0 505.832 4.327 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000101311901 554720442 /nfs/dbraw/zinc/72/04/42/554720442.db2.gz KGRHFVNYCHFSQE-GSXJYVHKSA-N 0 0 505.832 4.327 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000101311902 554720411 /nfs/dbraw/zinc/72/04/11/554720411.db2.gz KGRHFVNYCHFSQE-VRVOZCJNSA-N 0 0 505.832 4.327 40 30 KIEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000101311903 554720436 /nfs/dbraw/zinc/72/04/36/554720436.db2.gz KGRHFVNYCHFSQE-MGKMZIABSA-N 0 0 505.832 4.327 40 30 KIEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 ZINC000101312325 554720616 /nfs/dbraw/zinc/72/06/16/554720616.db2.gz NPZVQTIBWLMENX-QHFRQTJGSA-N 0 0 594.553 4.187 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 ZINC000101312326 554720605 /nfs/dbraw/zinc/72/06/05/554720605.db2.gz NPZVQTIBWLMENX-FYTHJPPQSA-N 0 0 594.553 4.187 40 30 KIEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 ZINC000101312327 554720665 /nfs/dbraw/zinc/72/06/65/554720665.db2.gz NPZVQTIBWLMENX-AVNHHJFPSA-N 0 0 594.553 4.187 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 ZINC000101312328 554720675 /nfs/dbraw/zinc/72/06/75/554720675.db2.gz NPZVQTIBWLMENX-JREIPVMGSA-N 0 0 594.553 4.187 40 30 KIEBRN Cc1ccc(C)c(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101313093 554721343 /nfs/dbraw/zinc/72/13/43/554721343.db2.gz XBOCRAIWFRMMAC-JGCNPFCHSA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1ccc(C)c(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101313094 554721406 /nfs/dbraw/zinc/72/14/06/554721406.db2.gz XBOCRAIWFRMMAC-ZUZOSDLZSA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1ccc(C)c(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101313095 554721431 /nfs/dbraw/zinc/72/14/31/554721431.db2.gz XBOCRAIWFRMMAC-CSBSACIISA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1ccc(C)c(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101313096 554721362 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543.711 4.041 40 30 KIEBRN Cc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000101318332 554725476 /nfs/dbraw/zinc/72/54/76/554725476.db2.gz JJRMZFLTMJJAGP-FLAZSQQCSA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000101318334 554725411 /nfs/dbraw/zinc/72/54/11/554725411.db2.gz JJRMZFLTMJJAGP-KLAQZQFJSA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(Cl)cc23)NC(=O)CN2CCN(Cc3ccccc3)CC2)n1 ZINC000101318876 554726253 /nfs/dbraw/zinc/72/62/53/554726253.db2.gz XNKSEWMAIPQESD-UHFFFAOYSA-N 0 0 559.118 4.173 40 30 KIEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319203 554726702 /nfs/dbraw/zinc/72/67/02/554726702.db2.gz QOWZEHADAJPSNM-YAVRCDHUSA-N 0 0 522.092 4.175 40 30 KIEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319206 554726666 /nfs/dbraw/zinc/72/66/66/554726666.db2.gz QOWZEHADAJPSNM-VMSKGAARSA-N 0 0 522.092 4.175 40 30 KIEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319209 554726690 /nfs/dbraw/zinc/72/66/90/554726690.db2.gz QOWZEHADAJPSNM-SGZVCAFASA-N 0 0 522.092 4.175 40 30 KIEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319211 554726654 /nfs/dbraw/zinc/72/66/54/554726654.db2.gz QOWZEHADAJPSNM-NEWRJPHWSA-N 0 0 522.092 4.175 40 30 KIEBRN CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319226 554726632 /nfs/dbraw/zinc/72/66/32/554726632.db2.gz PQBPMKJSGCIDMX-YAVRCDHUSA-N 0 0 506.093 4.339 40 30 KIEBRN CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319227 554727005 /nfs/dbraw/zinc/72/70/05/554727005.db2.gz PQBPMKJSGCIDMX-VMSKGAARSA-N 0 0 506.093 4.339 40 30 KIEBRN CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319229 554726887 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/nfs/dbraw/zinc/72/69/01/554726901.db2.gz JWAFMNSQDRSCAC-NEWRJPHWSA-N 0 0 506.093 4.339 40 30 KIEBRN C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2 ZINC000101528653 554794508 /nfs/dbraw/zinc/79/45/08/554794508.db2.gz HQGLFJJGACNYQF-JUNLCRQGSA-N 0 0 565.695 4.277 40 30 KIEBRN C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2 ZINC000101528661 554794574 /nfs/dbraw/zinc/79/45/74/554794574.db2.gz HQGLFJJGACNYQF-RMNLPTLGSA-N 0 0 565.695 4.277 40 30 KIEBRN COc1cc(C=NN2C(=O)CSC2=S)cc(I)c1OCc1ccccc1F ZINC000101565535 554797355 /nfs/dbraw/zinc/79/73/55/554797355.db2.gz LGKVFCNMTCQCOE-WNFQYIGGSA-N 0 0 516.357 4.212 40 30 KIEBRN COc1cc(/C=N/n2cnc3ccccc3c2=O)cc(I)c1OC(=O)c1ccccc1 ZINC000101571951 554797820 /nfs/dbraw/zinc/79/78/20/554797820.db2.gz UUILABJFMNIYHR-LGJNPRDNSA-N 0 0 525.302 4.111 40 30 KIEBRN CCOC(=O)CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S1(=O)=O ZINC000101572431 554798147 /nfs/dbraw/zinc/79/81/47/554798147.db2.gz RZMUYONWCXVPIS-UHFFFAOYSA-N 0 0 525.966 4.316 40 30 KIEBRN COC(=O)c1ccccc1NC(=O)COc1ccc(/C=C2\C(C)=NN(c3ccc(C#N)cc3)C2=O)cc1OC ZINC000101574515 554798556 /nfs/dbraw/zinc/79/85/56/554798556.db2.gz CCIIJKOPFYSTDF-OEAKJJBVSA-N 0 0 524.533 4.177 40 30 KIEBRN CCOc1cc(C=NN2C(=O)CSC2=S)c(Br)cc1OCC(=O)Nc1ccc(C)cc1 ZINC000101602442 554804299 /nfs/dbraw/zinc/80/42/99/554804299.db2.gz FKKNXZCUNURJLL-AUEPDCJTSA-N 0 0 522.446 4.368 40 30 KIEBRN CCOC(=O)COc1c(I)cc(/C=C2\C(C)=NN(c3ccc(C#N)cc3)C2=O)cc1OCC ZINC000101602467 554804253 /nfs/dbraw/zinc/80/42/53/554804253.db2.gz KZUOTSIEYUNULV-VXLYETTFSA-N 0 0 559.360 4.310 40 30 KIEBRN CCOc1cc(/C=C2/S/C(=N\c3ccc([N+](=O)[O-])cc3OC)NC2=O)cc(I)c1OCC(=O)OC ZINC000101602797 554804481 /nfs/dbraw/zinc/80/44/81/554804481.db2.gz LUCVOXFRNNNQOZ-GIJQJNRQSA-N 0 0 613.386 4.050 40 30 KIEBRN COc1ccccc1NC(=O)COc1c(Br)cc(/C=C2/SC(=S)N(NCCC#N)C2=O)cc1OC ZINC000101603138 554804867 /nfs/dbraw/zinc/80/48/67/554804867.db2.gz FZZRSHRKTLDKRE-XDHOZWIPSA-N 0 0 577.482 4.103 40 30 KIEBRN COCCN1C(=O)/C(=C/c2cc(I)c(O)c(OC)c2)S/C1=N/c1ccccc1 ZINC000101634111 554812413 /nfs/dbraw/zinc/81/24/13/554812413.db2.gz WPICIHHIHLWOSP-RORPNGENSA-N 0 0 510.353 4.256 40 30 KIEBRN C=CCNc1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C/C=C(\C)C(=O)N2 ZINC000101773919 554837559 /nfs/dbraw/zinc/83/75/59/554837559.db2.gz OAKGNIRUXAZDQF-HTLBVUBBSA-N 0 0 587.714 4.156 40 30 in-man KIEBRN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(Cl)cc23)NC(=O)CSc2nnnn2-c2ccccc2)n1 ZINC000101992336 554864148 /nfs/dbraw/zinc/86/41/48/554864148.db2.gz ZXFMUOGISAINOM-UHFFFAOYSA-N 0 0 561.075 4.123 40 30 KIEBRN COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCC(C(N)=O)CC2)cc(OC)c1OC ZINC000101993704 554864185 /nfs/dbraw/zinc/86/41/85/554864185.db2.gz BNTHKZPDLMPHHD-LJAQVGFWSA-N 0 0 576.694 4.053 40 30 KIEBRN COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCC(C(N)=O)CC2)cc(OC)c1OC ZINC000101993707 554864377 /nfs/dbraw/zinc/86/43/77/554864377.db2.gz BNTHKZPDLMPHHD-GDLZYMKVSA-N 0 0 576.694 4.053 40 30 KIEBRN N#Cc1c2c(sc1N1C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C1=O)CCCC2 ZINC000102184442 554893760 /nfs/dbraw/zinc/89/37/60/554893760.db2.gz NGCTWBZWYZCEQF-VABKMULXSA-N 0 0 500.536 4.458 40 30 KIEBRN CCCCCCCC/C=C\CCCCCCCC(=O)OCCOC[C@H](OCCO)[C@@H]1OC[C@H](OCCO)[C@@H]1OCCO ZINC000102240635 554902796 /nfs/dbraw/zinc/90/27/96/554902796.db2.gz HDTIFOGXOGLRCB-ZVYFIGAISA-N 0 0 604.822 4.115 40 30 KIEBRN COc1cc(C=NN=c2cc(N3CCOCC3)[nH]c(N3CCOCC3)n2)ccc1OCc1cccc2ccccc21 ZINC000102466798 554935934 /nfs/dbraw/zinc/93/59/34/554935934.db2.gz IOKCWLKXUXYAOI-RUMWWMSVSA-N 0 0 554.651 4.337 40 30 KIEBRN Cc1c(NC2=CC(=NS(=O)(=O)c3ccc(C)cc3)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C ZINC000102629408 554989102 /nfs/dbraw/zinc/98/91/02/554989102.db2.gz HLDKHBYPTRWTAX-KRUMMXJUSA-N 0 0 512.591 4.163 40 30 KIEBRN CCOC(=O)c1ccc(NC2=CC(=NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3C2=O)cc1 ZINC000102629412 554988943 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/nfs/dbraw/zinc/14/94/73/555149473.db2.gz QLSVHDFSZKBBMY-MDIMHLADSA-N 0 0 552.616 4.166 40 30 KIEBRN Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=N/c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000102927661 555152426 /nfs/dbraw/zinc/15/24/26/555152426.db2.gz NRMGKXBHVGQGLS-OGLMXYFKSA-N 0 0 564.495 4.096 40 30 KIEBRN CCN(CC)S(=O)(=O)c1cccc(N2Cc3ccccc3/C2=N\C(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)c1 ZINC000102928051 555153219 /nfs/dbraw/zinc/15/32/19/555153219.db2.gz XBNQNUGNISMXLD-AZPGRJICSA-N 0 0 550.593 4.019 40 30 KIEBRN COC(=O)c1cc(C(=O)/N=C2\c3ccccc3CN2c2cccc(S(=O)(=O)N3CCCCC3)c2)cc([N+](=O)[O-])c1 ZINC000102928322 555153712 /nfs/dbraw/zinc/15/37/12/555153712.db2.gz CWDHGFIEMKXKNY-PBBVDAKRSA-N 0 0 562.604 4.163 40 30 KIEBRN CCN(CC)S(=O)(=O)c1cccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc3c(c2)OCCO3)c1 ZINC000102928360 555153732 /nfs/dbraw/zinc/15/37/32/555153732.db2.gz JQUDEAYEQSOIHF-BYCLXTJYSA-N 0 0 505.596 4.096 40 30 KIEBRN CCC(CC)N1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 ZINC000102930444 555156993 /nfs/dbraw/zinc/15/69/93/555156993.db2.gz UJLGOCDYUSDKDH-PSCYQSDVSA-N 0 0 577.685 4.003 40 30 KIEBRN CCC(CC)N1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 ZINC000102930450 555156983 /nfs/dbraw/zinc/15/69/83/555156983.db2.gz UJLGOCDYUSDKDH-FPEJUQHSSA-N 0 0 577.685 4.003 40 30 KIEBRN O=C(/N=C1\c2ccccc2CN1c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000102932171 555159742 /nfs/dbraw/zinc/15/97/42/555159742.db2.gz VHAGASWJZUFYSK-OWWNRXNESA-N 0 0 592.743 4.253 40 30 KIEBRN COc1ccc(Br)cc1/C=N/NC(=S)N=P(N1CCOCC1)(N1CCOCC1)C(C)(C)C ZINC000102934681 555161834 /nfs/dbraw/zinc/16/18/34/555161834.db2.gz ZXFRJSLWZKRRCJ-XQNSMLJCSA-N 0 0 546.472 4.160 40 30 KIEBRN NS(=O)(=O)c1cccc(NC(=O)c2ccc(/N=C3\c4ccccc4N(Cc4ccccc4)C3=O)cc2)c1 ZINC000102937434 555165489 /nfs/dbraw/zinc/16/54/89/555165489.db2.gz ZBPOYNCACHIGHJ-URGPHPNLSA-N 0 0 510.575 4.254 40 30 KIEBRN CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1/N=C/c1c(C)nn(-c2ccccc2)c1Cl ZINC000102938861 555167483 /nfs/dbraw/zinc/16/74/83/555167483.db2.gz OJNUGWNAFTYJOR-OVVQPSECSA-N 0 0 516.067 4.452 40 30 KIEBRN Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)/N=C2\N=C3C=CC(I)=CN3Cc3ccccc32)cc1 ZINC000102941868 555170345 /nfs/dbraw/zinc/17/03/45/555170345.db2.gz RBZWNROXHVDBEU-RVROXKIYSA-N 0 0 586.455 4.182 40 30 KIEBRN O=c1c(/C=N/c2ccc(OC(F)(F)F)cc2)c(Sc2nnnn2-c2ccccc2)nc2ccccn21 ZINC000102941879 555170410 /nfs/dbraw/zinc/17/04/10/555170410.db2.gz SALWMTFJTPBRNX-MZJWZYIUSA-N 0 0 509.473 4.471 40 30 KIEBRN COc1cc(C(=O)/N=C2\N=C3C=CC(I)=CN3Cc3ccccc32)cc(OC)c1OC ZINC000102942020 555170286 /nfs/dbraw/zinc/17/02/86/555170286.db2.gz PSZLFTJZWCLICJ-ROMGYVFFSA-N 0 0 529.334 4.360 40 30 KIEBRN CCOc1ccc(/N=C(\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)N2CCN(c3nc(C)cc(C)n3)CC2)cc1 ZINC000102942066 555170394 /nfs/dbraw/zinc/17/03/94/555170394.db2.gz WSCZAOJVPFJRLX-ZZIIXHQDSA-N 0 0 505.535 4.209 40 30 KIEBRN O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000102942551 555170507 /nfs/dbraw/zinc/17/05/07/555170507.db2.gz JCMMKNPYZHZPEU-RNDJKCMBSA-N 0 0 515.422 4.331 40 30 KIEBRN O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000102942554 555170531 /nfs/dbraw/zinc/17/05/31/555170531.db2.gz JCMMKNPYZHZPEU-CNDSNSFTSA-N 0 0 515.422 4.331 40 30 KIEBRN CCOC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 ZINC000102943150 555170824 /nfs/dbraw/zinc/17/08/24/555170824.db2.gz BFUBWTQXNNBBIZ-PBBVDAKRSA-N 0 0 514.538 4.215 40 30 KIEBRN O=C(/N=C1\N=C2C=CC(I)=CN2Cc2ccccc21)c1cc2ccccc2oc1=O ZINC000102943278 555170779 /nfs/dbraw/zinc/17/07/79/555170779.db2.gz HVVAVBFUDFLZRC-QLYXXIJNSA-N 0 0 507.287 4.440 40 30 KIEBRN [O-]c1c(I)cc(I)cc1/C=N/c1ccc2c(c1)OCCO2 ZINC000102946889 555171917 /nfs/dbraw/zinc/17/19/17/555171917.db2.gz ONMLOOXGMMMUNZ-QGMBQPNBSA-N 0 0 507.065 4.123 40 30 KIEBRN CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=C2\N=C3C=CC(Br)=CN3Cc3ccccc32)cc1 ZINC000102947593 555172170 /nfs/dbraw/zinc/17/21/70/555172170.db2.gz HUEBZTISWLKEMR-VYIQYICTSA-N 0 0 527.444 4.324 40 30 KIEBRN CCN(CC)S(=O)(=O)c1cccc(C(=O)/N=C2\N=C3C=CC(Br)=CN3Cc3ccccc32)c1 ZINC000102947616 555172141 /nfs/dbraw/zinc/17/21/41/555172141.db2.gz ZBWYIBGEUONKPA-VYIQYICTSA-N 0 0 527.444 4.324 40 30 KIEBRN CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(N=Nc2c(C)nn(-c3nc4ccccc4[nH]3)c2N)c1 ZINC000102949437 555172424 /nfs/dbraw/zinc/17/24/24/555172424.db2.gz IDROAUSOLSVGHN-SUXJYBTHSA-N 0 0 530.614 4.428 40 30 KIEBRN COC(=O)C(=NNc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OC)c1nc2ccccc2[nH]1 ZINC000102949453 555172410 /nfs/dbraw/zinc/17/24/10/555172410.db2.gz DCFMTYBECUXRLC-HFTWOUSFSA-N 0 0 513.963 4.015 40 30 KIEBRN CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(N=Nc3c(C)nn(-c4nc5ccccc5[nH]4)c3N)c2)cc1 ZINC000102949456 555172421 /nfs/dbraw/zinc/17/24/21/555172421.db2.gz SDROENQCYHPICW-SUXJYBTHSA-N 0 0 546.613 4.412 40 30 KIEBRN C=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@@H](O)c1ccc([C@@H](O)C(=O)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 ZINC000102953582 555173466 /nfs/dbraw/zinc/17/34/66/555173466.db2.gz BQTSHKGFVYSUCO-DNQXCXABSA-N 0 0 549.370 4.130 40 30 KIEBRN O=S(=O)(c1cc(/N=C/c2cn(-c3ccccc3)nc2-c2cccnc2)ccc1Cl)N1CCOCC1 ZINC000102957302 555174180 /nfs/dbraw/zinc/17/41/80/555174180.db2.gz OVKOEKPKRKRYNC-OGLMXYFKSA-N 0 0 508.003 4.359 40 30 KIEBRN Cc1ccccc1/C=N/n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1cccc(S(=O)(=O)N(C)C)c1 ZINC000102959903 555175365 /nfs/dbraw/zinc/17/53/65/555175365.db2.gz UFBRBJMGLJRPAU-OUJPWSEASA-N 0 0 547.662 4.221 40 30 KIEBRN CN(C)S(=O)(=O)c1cccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2/N=C/c2cccc(F)c2)c1 ZINC000102959916 555175440 /nfs/dbraw/zinc/17/54/40/555175440.db2.gz BLGUYIIQBPMDOD-IGNUBMMTSA-N 0 0 551.625 4.052 40 30 KIEBRN CN(C)S(=O)(=O)c1cccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2/N=C/c2ccccc2F)c1 ZINC000102959927 555175428 /nfs/dbraw/zinc/17/54/28/555175428.db2.gz IBNNCSAVQMFJBI-IGNUBMMTSA-N 0 0 551.625 4.052 40 30 KIEBRN C/N=c1/scc(-c2cc(OC)c(OC)c(OC)c2)n1/N=C/c1ccccc1I ZINC000102960366 555175925 /nfs/dbraw/zinc/17/59/25/555175925.db2.gz YIPJOGPMRAZABJ-ZCMVEBIOSA-N 0 0 509.369 4.260 40 30 KIEBRN CCCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cc(Br)c(O)c(OC)c1 ZINC000102960394 555175891 /nfs/dbraw/zinc/17/58/91/555175891.db2.gz LONNXKNJJWMZFW-ASJNRMFGSA-N 0 0 519.421 4.081 40 30 KIEBRN COCCCN1C(=O)[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S/C1=N\c1ccc(C)c(C)c1 ZINC000102961058 555176446 /nfs/dbraw/zinc/17/64/46/555176446.db2.gz DGZVKZSHFYLSAC-VHAJSEAWSA-N 0 0 500.577 4.217 40 30 KIEBRN COCCCN1C(=O)[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S/C1=N\c1ccc(C)c(C)c1 ZINC000102961060 555176339 /nfs/dbraw/zinc/17/63/39/555176339.db2.gz DGZVKZSHFYLSAC-AGHKFTSRSA-N 0 0 500.577 4.217 40 30 KIEBRN COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccccc3F)S/C2=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000102961161 555176610 /nfs/dbraw/zinc/17/66/10/555176610.db2.gz RDXYLDIMMMMZHT-ACGBPZOYSA-N 0 0 626.732 4.058 40 30 KIEBRN COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccccc3F)S/C2=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000102961163 555176636 /nfs/dbraw/zinc/17/66/36/555176636.db2.gz RDXYLDIMMMMZHT-UPZCGWIOSA-N 0 0 626.732 4.058 40 30 KIEBRN COC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(Cl)cc1 ZINC000102961722 555177552 /nfs/dbraw/zinc/17/75/52/555177552.db2.gz LYTDABXKTBYOOJ-NCJDRBFGSA-N 0 0 506.968 4.252 40 30 KIEBRN COC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(Cl)cc1 ZINC000102961725 555177601 /nfs/dbraw/zinc/17/76/01/555177601.db2.gz LYTDABXKTBYOOJ-MFGGBOIGSA-N 0 0 506.968 4.252 40 30 KIEBRN COCCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccccc1C(C)C ZINC000102962045 555178294 /nfs/dbraw/zinc/17/82/94/555178294.db2.gz STQWTTUWPUEBAR-TYGLDRHGSA-N 0 0 500.577 4.334 40 30 KIEBRN COCCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccccc1C(C)C ZINC000102962048 555178280 /nfs/dbraw/zinc/17/82/80/555178280.db2.gz STQWTTUWPUEBAR-MONKAWABSA-N 0 0 500.577 4.334 40 30 KIEBRN CCC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 ZINC000102962537 555178872 /nfs/dbraw/zinc/17/88/72/555178872.db2.gz NINGDUWKKWJKIU-ZMAMKNHISA-N 0 0 502.662 4.086 40 30 KIEBRN CCC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1 ZINC000102962540 555178927 /nfs/dbraw/zinc/17/89/27/555178927.db2.gz NINGDUWKKWJKIU-UIRXZSOGSA-N 0 0 502.662 4.086 40 30 KIEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N/c1cccc(S(=O)(=O)N(C)C)c1 ZINC000102962564 555178934 /nfs/dbraw/zinc/17/89/34/555178934.db2.gz JIGPYNFINRPTMC-GYRUEZOASA-N 0 0 522.652 4.236 40 30 KIEBRN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc3ccccc3c2)S/C1=N/c1cccc(S(=O)(=O)N(C)C)c1 ZINC000102962566 555178967 /nfs/dbraw/zinc/17/89/67/555178967.db2.gz JIGPYNFINRPTMC-ZKZPFDSASA-N 0 0 522.652 4.236 40 30 KIEBRN Cc1ccc(-n2c(=O)/c(=C\c3ccccn3)s/c2=C(/C#N)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C ZINC000102962905 555179142 /nfs/dbraw/zinc/17/91/42/555179142.db2.gz AYTRXTYRBUHNIN-WODHCLQPSA-N 0 0 611.771 4.348 40 30 KIEBRN COc1ccc(/C=c2\s/c(=C(/C#N)C(=O)Nc3cccc(C(F)(F)F)c3)n(-c3ccccc3C)c2=O)c(OC)c1OC ZINC000102962971 555179104 /nfs/dbraw/zinc/17/91/04/555179104.db2.gz YEWXSPDTBJAGQE-TUJAHADPSA-N 0 0 595.599 4.394 40 30 KIEBRN CCOc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C/c2ccc(C(F)(F)F)cc2)c(=O)n1-c1ccc(OC)cc1 ZINC000102963451 555179358 /nfs/dbraw/zinc/17/93/58/555179358.db2.gz NJIGRAKJIYIJAF-SQLIVYMWSA-N 0 0 565.573 4.467 40 30 KIEBRN CCOC(=O)c1c(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccc(C)cc2)sc2c1CCCC2 ZINC000102963574 555179592 /nfs/dbraw/zinc/17/95/92/555179592.db2.gz HGANSNYHKHIOSG-AFACRMQTSA-N 0 0 614.705 4.374 40 30 KIEBRN COc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc(OC)c(OC)c3OC)c(=O)n2-c2ccc(Cl)cc2)cc1Cl ZINC000102963623 555179512 /nfs/dbraw/zinc/17/95/12/555179512.db2.gz PQNGQIWSQSCQDZ-PBHUFMQGSA-N 0 0 612.491 4.382 40 30 KIEBRN CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1-c1ccc(F)cc1 ZINC000102963749 555179487 /nfs/dbraw/zinc/17/94/87/555179487.db2.gz AGPSQDKBDHTSMT-XQWBXMLZSA-N 0 0 561.620 4.006 40 30 KIEBRN N#C/C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 ZINC000102963805 555179720 /nfs/dbraw/zinc/17/97/20/555179720.db2.gz XCNNQRHGVWDNCS-BCGXRFRNSA-N 0 0 627.726 4.244 40 30 KIEBRN Cc1cc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000102963832 555179765 /nfs/dbraw/zinc/17/97/65/555179765.db2.gz PABGIQZWZLUTJH-QENNLLAESA-N 0 0 529.065 4.085 40 30 KIEBRN N#C/C(c1nnc2n1CCCCC2)=c1\s/c(=C/c2ccc(Cl)c(Cl)c2)c(=O)n1-c1ccccc1 ZINC000102963904 555179773 /nfs/dbraw/zinc/17/97/73/555179773.db2.gz STZOCOQJLJUVKE-KJLWTOSRSA-N 0 0 508.434 4.075 40 30 KIEBRN CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=c2\s/c(=C/c3ccccc3OCC)c(=O)n2-c2cc(C)ccc2C)c1C ZINC000102963950 555179744 /nfs/dbraw/zinc/17/97/44/555179744.db2.gz WBKYXOKPZQSVKA-HQBGMUKQSA-N 0 0 569.683 4.422 40 30 KIEBRN C/C(=N\NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)c(Cl)c1Cl ZINC000102977235 555186531 /nfs/dbraw/zinc/18/65/31/555186531.db2.gz OVCJRVVMZAOJGA-WYMPLXKRSA-N 0 0 521.879 4.378 40 30 KIEBRN O=[N+]([O-])c1ccc(NN=C2CCS(=O)(=O)c3ccc(F)cc32)c(S(=O)(=O)Nc2ccccc2Cl)c1 ZINC000102982774 555188959 /nfs/dbraw/zinc/18/89/59/555188959.db2.gz FMKZTVJRUYPIBF-ULJHMMPZSA-N 0 0 538.966 4.182 40 30 KIEBRN O=[N+]([O-])c1ccc(NN=C2CCS(=O)(=O)c3ccc(F)cc32)c(S(=O)(=O)Nc2ccccc2Cl)c1 ZINC000102982776 555188932 /nfs/dbraw/zinc/18/89/32/555188932.db2.gz FMKZTVJRUYPIBF-JJIBRWJFSA-N 0 0 538.966 4.182 40 30 KIEBRN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(OCc2ccc(C(=O)OC)cc2)cc1 ZINC000102982985 555188970 /nfs/dbraw/zinc/18/89/70/555188970.db2.gz QLVXLFHQXNBBPR-WPWMEQJKSA-N 0 0 540.598 4.437 40 30 KIEBRN CCN(CC)S(=O)(=O)c1ccc([N-][NH+]=Cc2sc(N3CCOCC3)nc2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000102983398 555189228 /nfs/dbraw/zinc/18/92/28/555189228.db2.gz UDLPJQAOLARMML-KOEQRZSOSA-N 0 0 544.659 4.031 40 30 KIEBRN CC(N=Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000102983476 555189242 /nfs/dbraw/zinc/18/92/42/555189242.db2.gz KEWPUTRGSAZOEL-XIEYBQDHSA-N 0 0 543.627 4.016 40 30 KIEBRN COc1cc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc(Br)c1O ZINC000102983533 555189511 /nfs/dbraw/zinc/18/95/11/555189511.db2.gz TYYWDLYJFQMMIO-WSDLNYQXSA-N 0 0 521.349 4.318 40 30 KIEBRN O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1CN=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000102983741 555189707 /nfs/dbraw/zinc/18/97/07/555189707.db2.gz KEAJXEQBLKCWEM-UXHLAJHPSA-N 0 0 600.613 4.021 40 30 KIEBRN Cc1cc(CN=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(C)n1-c1ccc(I)cc1 ZINC000102983757 555189717 /nfs/dbraw/zinc/18/97/17/555189717.db2.gz PESUNJPVRLAHKT-MFKUBSTISA-N 0 0 609.446 4.074 40 30 KIEBRN O=[N+]([O-])c1cc(S(=O)(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)ccc1Cl ZINC000102984584 555190453 /nfs/dbraw/zinc/19/04/53/555190453.db2.gz WQJRFGSBDOCPHJ-VULFUBBASA-N 0 0 539.957 4.185 40 30 KIEBRN COc1ccc(NS(=O)(=O)c2ccc(N=NC(C)c3cc(OC)c(OC)c(OC)c3)c([N+](=O)[O-])c2)cc1 ZINC000102985419 555190412 /nfs/dbraw/zinc/19/04/12/555190412.db2.gz APWCUDXTDVNRLT-MFKUBSTISA-N 0 0 530.559 4.266 40 30 KIEBRN COc1cc(OC)cc(C(=O)Oc2ccc(CN=Nc3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])cc2OC)c1 ZINC000102985493 555190735 /nfs/dbraw/zinc/19/07/35/555190735.db2.gz OAVUVAGQCADQHI-OGLMXYFKSA-N 0 0 584.607 4.070 40 30 KIEBRN CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2cccc(NC(=O)c3ccc(Cl)cc3)c2)c(=O)n1C[C@H]1CCCO1 ZINC000103003125 555201849 /nfs/dbraw/zinc/20/18/49/555201849.db2.gz VXNWZYKPVVHMBX-IUWMTZJRSA-N 0 0 550.080 4.113 40 30 KIEBRN N#C/C(C(=O)Nc1ccccc1)=c1/s/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)n1-c1ccccc1 ZINC000103100001 555277751 /nfs/dbraw/zinc/27/77/51/555277751.db2.gz UKRHYLVLFHDPOI-LBHQOOBVSA-N 0 0 534.553 4.209 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)c1ccc(Br)cc1 ZINC000103250902 555344200 /nfs/dbraw/zinc/34/42/00/555344200.db2.gz JVDXDJCABBRGFV-UHFFFAOYSA-N 0 0 531.432 4.149 40 30 KIEBRN C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000103518398 555423480 /nfs/dbraw/zinc/42/34/80/555423480.db2.gz MVHJVOAHOTZEGM-OCEWKHMESA-N 0 0 581.090 4.260 40 30 KIEBRN C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000103518400 555423496 /nfs/dbraw/zinc/42/34/96/555423496.db2.gz MVHJVOAHOTZEGM-MKWGYRPRSA-N 0 0 581.090 4.260 40 30 KIEBRN O=C(C1=C2C(O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=C(C(=O)c3ccccc3)C=CN12)c1ccc(Cl)cc1 ZINC000103548035 555442014 /nfs/dbraw/zinc/44/20/14/555442014.db2.gz KADHBVQSMPDVFG-DRZCSJLFSA-N 0 0 552.970 4.447 40 30 KIEBRN O=C(C1=C2C(O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2C=C(C(=O)c3ccccc3)C=CN12)c1ccc(Cl)cc1 ZINC000103548038 555442042 /nfs/dbraw/zinc/44/20/42/555442042.db2.gz KADHBVQSMPDVFG-VCWDAVCJSA-N 0 0 552.970 4.447 40 30 KIEBRN O=C(C1=C2C(O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2C=C(C(=O)c3ccccc3)C=CN12)c1ccc(Cl)cc1 ZINC000103548048 555442040 /nfs/dbraw/zinc/44/20/40/555442040.db2.gz KADHBVQSMPDVFG-DQTXXJETSA-N 0 0 552.970 4.447 40 30 KIEBRN O=C(C1=C2C(O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2C=C(C(=O)c3ccccc3)C=CN12)c1ccc(Cl)cc1 ZINC000103549956 555443063 /nfs/dbraw/zinc/44/30/63/555443063.db2.gz VUSMFJZPRSWYPA-NNTQFHGGSA-N 0 0 566.997 4.489 40 30 KIEBRN O=C(C1=C2C(O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2C=C(C(=O)c3ccccc3)C=CN12)c1ccc(Cl)cc1 ZINC000103549959 555443072 /nfs/dbraw/zinc/44/30/72/555443072.db2.gz VUSMFJZPRSWYPA-NXKWUFEUSA-N 0 0 566.997 4.489 40 30 KIEBRN O=C(C1=C2C(O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@@H]2C=C(C(=O)c3ccccc3)C=CN12)c1ccc(Cl)cc1 ZINC000103549966 555443134 /nfs/dbraw/zinc/44/31/34/555443134.db2.gz VUSMFJZPRSWYPA-QWMXJGQVSA-N 0 0 566.997 4.489 40 30 KIEBRN CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000103556575 555446151 /nfs/dbraw/zinc/44/61/51/555446151.db2.gz GJAKKBZVICYGHI-ZVHZXABRSA-N 0 0 598.453 4.145 40 30 KIEBRN Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000103556584 555446611 /nfs/dbraw/zinc/44/66/11/555446611.db2.gz ULCJCBLAVSLAME-OEAKJJBVSA-N 0 0 523.430 4.146 40 30 KIEBRN O=C(CSc1nnc(NN=Cc2ccco2)[nH]1)Nc1nnc(SCc2cccc(Br)c2)s1 ZINC000103564159 555450223 /nfs/dbraw/zinc/45/02/23/555450223.db2.gz LQQYKJVJNQUVNY-DNTJNYDQSA-N 0 0 551.477 4.481 40 30 KIEBRN CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3ccccc3Cl)[nH]2)cc1 ZINC000103598175 555453950 /nfs/dbraw/zinc/45/39/50/555453950.db2.gz CSYBTVPOCOXQIX-MFKUBSTISA-N 0 0 550.110 4.494 40 30 KIEBRN CCOC(=O)c1nn(-c2ccc(Br)cc2)c(=O)c2c(NC(=O)CC#N)sc(Br)c21 ZINC000103631586 555459810 /nfs/dbraw/zinc/45/98/10/555459810.db2.gz MPLCKKWEPIELQA-UHFFFAOYSA-N 0 0 540.193 4.001 40 30 KIEBRN CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O ZINC000103645714 555460682 /nfs/dbraw/zinc/46/06/82/555460682.db2.gz HONZVSWDWBWWMH-XMMPIXPASA-N 0 0 565.623 4.196 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 ZINC000103722759 555465131 /nfs/dbraw/zinc/46/51/31/555465131.db2.gz RNYWTDWZOTYQJS-UHFFFAOYSA-N 0 0 560.474 4.213 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000103722969 555464983 /nfs/dbraw/zinc/46/49/83/555464983.db2.gz GHFBGHGGWUPLPE-UHFFFAOYSA-N 0 0 535.548 4.161 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000103723019 555465062 /nfs/dbraw/zinc/46/50/62/555465062.db2.gz BXLOIRNLGVMACT-UHFFFAOYSA-N 0 0 536.441 4.449 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl ZINC000103723137 555464990 /nfs/dbraw/zinc/46/49/90/555464990.db2.gz IRPFIMDFQXDXNJ-UHFFFAOYSA-N 0 0 536.441 4.449 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl ZINC000103723280 555465082 /nfs/dbraw/zinc/46/50/82/555465082.db2.gz RLXZSPNPZNTNPP-UHFFFAOYSA-N 0 0 536.441 4.449 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br ZINC000103723709 555465052 /nfs/dbraw/zinc/46/50/52/555465052.db2.gz BWLDTMSXGSRERT-UHFFFAOYSA-N 0 0 582.427 4.183 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1c(C)cc(I)cc1C ZINC000103723713 555465114 /nfs/dbraw/zinc/46/51/14/555465114.db2.gz IRMHCKXRHZTHRR-UHFFFAOYSA-N 0 0 621.501 4.364 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(Br)cc1C ZINC000103723748 555465282 /nfs/dbraw/zinc/46/52/82/555465282.db2.gz VJRYCHISBFVFPH-UHFFFAOYSA-N 0 0 560.474 4.213 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl ZINC000103724170 555465361 /nfs/dbraw/zinc/46/53/61/555465361.db2.gz UIMKQIVSVFKIDZ-UHFFFAOYSA-N 0 0 536.441 4.449 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000103724293 555465355 /nfs/dbraw/zinc/46/53/55/555465355.db2.gz GCQRIXFAXDJPQF-UHFFFAOYSA-N 0 0 536.441 4.449 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(Br)cc1F ZINC000103724519 555465369 /nfs/dbraw/zinc/46/53/69/555465369.db2.gz GZNMLIJSUMXVOQ-UHFFFAOYSA-N 0 0 564.437 4.044 40 30 KIEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(I)cc1C ZINC000103724545 555465298 /nfs/dbraw/zinc/46/52/98/555465298.db2.gz JGTNMFCWZRKSCO-UHFFFAOYSA-N 0 0 607.474 4.055 40 30 KIEBRN O=C(Oc1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1)c1cccc([N+](=O)[O-])c1 ZINC000103755698 555469663 /nfs/dbraw/zinc/46/96/63/555469663.db2.gz ZSOYGMDTQGMBQL-TURZUDJPSA-N 0 0 530.589 4.426 40 30 KIEBRN Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)n(-c2ccccc2)n1C ZINC000103763333 555471854 /nfs/dbraw/zinc/47/18/54/555471854.db2.gz YNDRBQCGMUKMHW-FDAWAROLSA-N 0 0 554.607 4.194 40 30 KIEBRN CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2cc([N+](=O)[O-])ccc2N(CC)CC)C1 ZINC000103764016 555472109 /nfs/dbraw/zinc/47/21/09/555472109.db2.gz SZTGQXFLAKPSIR-FNVGFWRISA-N 0 0 603.702 4.064 40 30 KIEBRN CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2cc([N+](=O)[O-])ccc2N(CC)CC)C1 ZINC000103764021 555472155 /nfs/dbraw/zinc/47/21/55/555472155.db2.gz SZTGQXFLAKPSIR-CLCAUBNZSA-N 0 0 603.702 4.064 40 30 KIEBRN CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCCCC2)C1 ZINC000103764027 555472219 /nfs/dbraw/zinc/47/22/19/555472219.db2.gz HZFZYVQXBCZTPV-LBGKPPMZSA-N 0 0 615.713 4.208 40 30 KIEBRN CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCCCC2)C1 ZINC000103764030 555472483 /nfs/dbraw/zinc/47/24/83/555472483.db2.gz HZFZYVQXBCZTPV-JCJHSNGYSA-N 0 0 615.713 4.208 40 30 KIEBRN NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1 ZINC000103764074 555472424 /nfs/dbraw/zinc/47/24/24/555472424.db2.gz CAAOCFQUCRQTEI-SSDVNMTOSA-N 0 0 530.569 4.357 40 30 KIEBRN Cn1ccnc1Sc1ccc(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-] ZINC000103767067 555473747 /nfs/dbraw/zinc/47/37/47/555473747.db2.gz DJEDVDNKYZESLG-PCLIKHOPSA-N 0 0 559.630 4.398 40 30 KIEBRN C=CCN(CC=C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1ccc(Sc2nccn2C)c([N+](=O)[O-])c1 ZINC000103767116 555473706 /nfs/dbraw/zinc/47/37/06/555473706.db2.gz JQGRHQWKBSEMAL-PCLIKHOPSA-N 0 0 557.614 4.196 40 30 KIEBRN C#CCOc1c(I)cc(C=NN=c2nc3[nH]onc-3nc2Nc2cccc(Cl)c2)cc1OC ZINC000103782655 555476561 /nfs/dbraw/zinc/47/65/61/555476561.db2.gz RIVSDQGWIPSQBX-BHGWPJFGSA-N 0 0 575.754 4.481 40 30 KIEBRN C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000103785018 555477191 /nfs/dbraw/zinc/47/71/91/555477191.db2.gz DNAJYPPZLMZBCX-LJJBLSSYSA-N 0 0 587.467 4.273 40 30 KIEBRN C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000103785023 555477210 /nfs/dbraw/zinc/47/72/10/555477210.db2.gz DNAJYPPZLMZBCX-CVGPFBNFSA-N 0 0 587.467 4.273 40 30 KIEBRN Fc1ccc(Nc2nc(N=NCc3ccc(-c4ccc(-n5cnnn5)cc4)o3)nc(N3CCCCC3)n2)cc1 ZINC000103785560 555477515 /nfs/dbraw/zinc/47/75/15/555477515.db2.gz MQYSONOSDIKCHN-LQKURTRISA-N 0 0 525.552 4.426 40 30 KIEBRN Cc1ccccc1Cn1c(N=NCc2ccc(OC(=O)c3cc(F)c(F)cc3Cl)c(O)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000103785954 555477738 /nfs/dbraw/zinc/47/77/38/555477738.db2.gz UHONTDHKSAXKOS-IIHBXENTSA-N 0 0 608.989 4.093 40 30 KIEBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000103788066 555478393 /nfs/dbraw/zinc/47/83/93/555478393.db2.gz ZOXULYLKDFZOSE-GWRYVSOYSA-N 0 0 625.703 4.275 40 30 KIEBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000103788073 555478441 /nfs/dbraw/zinc/47/84/41/555478441.db2.gz ZOXULYLKDFZOSE-XSTKMXAKSA-N 0 0 625.703 4.275 40 30 KIEBRN C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C(F)(F)F)N=2 ZINC000103788748 555478406 /nfs/dbraw/zinc/47/84/06/555478406.db2.gz MZHYFHHDOMTKMW-LUDQZLGDSA-N 0 0 546.954 4.006 40 30 KIEBRN C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C(F)(F)F)N=2 ZINC000103788752 555478436 /nfs/dbraw/zinc/47/84/36/555478436.db2.gz MZHYFHHDOMTKMW-PHJXOXRPSA-N 0 0 546.954 4.006 40 30 KIEBRN C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)c1 ZINC000103788862 555478579 /nfs/dbraw/zinc/47/85/79/555478579.db2.gz DHJXPDNVVLUSGV-LUDQZLGDSA-N 0 0 546.954 4.006 40 30 KIEBRN C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C(F)(F)F)N=3)c1 ZINC000103788866 555478664 /nfs/dbraw/zinc/47/86/64/555478664.db2.gz DHJXPDNVVLUSGV-PHJXOXRPSA-N 0 0 546.954 4.006 40 30 KIEBRN CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000103789077 555478896 /nfs/dbraw/zinc/47/88/96/555478896.db2.gz FRVZOOJARGRYSJ-PZHBDVNGSA-N 0 0 591.995 4.295 40 30 KIEBRN CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000103789080 555478871 /nfs/dbraw/zinc/47/88/71/555478871.db2.gz FRVZOOJARGRYSJ-FBHQFGEZSA-N 0 0 591.995 4.295 40 30 KIEBRN CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000103789132 555479096 /nfs/dbraw/zinc/47/90/96/555479096.db2.gz 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/nfs/dbraw/zinc/47/98/27/555479827.db2.gz BNGYZXRALLKCBD-CMISJSSVSA-N 0 0 532.662 4.495 40 30 KIEBRN C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O ZINC000103790486 555480027 /nfs/dbraw/zinc/48/00/27/555480027.db2.gz FPNVORQHTFOBPG-OCEWKHMESA-N 0 0 532.662 4.364 40 30 KIEBRN C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O ZINC000103790492 555479995 /nfs/dbraw/zinc/47/99/95/555479995.db2.gz FPNVORQHTFOBPG-MKWGYRPRSA-N 0 0 532.662 4.364 40 30 KIEBRN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1 ZINC000103827190 555483250 /nfs/dbraw/zinc/48/32/50/555483250.db2.gz BPXHOMQPYJIQIH-CMISJSSVSA-N 0 0 548.661 4.161 40 30 KIEBRN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1 ZINC000103827194 555483243 /nfs/dbraw/zinc/48/32/43/555483243.db2.gz BPXHOMQPYJIQIH-DBXPASCUSA-N 0 0 548.661 4.161 40 30 KIEBRN C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)c1 ZINC000103827201 555483202 /nfs/dbraw/zinc/48/32/02/555483202.db2.gz LVCFLQFHELEKOZ-CMISJSSVSA-N 0 0 548.661 4.161 40 30 KIEBRN C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)c1 ZINC000103827207 555483200 /nfs/dbraw/zinc/48/32/00/555483200.db2.gz LVCFLQFHELEKOZ-DBXPASCUSA-N 0 0 548.661 4.161 40 30 KIEBRN C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cc(OC)ccc1OC)C(C(=O)OCC)=C(CCC)N=2 ZINC000103827214 555483191 /nfs/dbraw/zinc/48/31/91/555483191.db2.gz IDFSBHGCNFCUPX-CSJROMOCSA-N 0 0 548.661 4.161 40 30 KIEBRN C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cc(OC)ccc1OC)C(C(=O)OCC)=C(CCC)N=2 ZINC000103827218 555483219 /nfs/dbraw/zinc/48/32/19/555483219.db2.gz IDFSBHGCNFCUPX-ABBNRAPFSA-N 0 0 548.661 4.161 40 30 KIEBRN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC ZINC000103827277 555483186 /nfs/dbraw/zinc/48/31/86/555483186.db2.gz DSTZAKOBKDUYEY-ASZNLBCTSA-N 0 0 578.687 4.169 40 30 KIEBRN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC ZINC000103827279 555483205 /nfs/dbraw/zinc/48/32/05/555483205.db2.gz DSTZAKOBKDUYEY-YNMQQHPQSA-N 0 0 578.687 4.169 40 30 KIEBRN CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000103841397 571362235 /nfs/dbraw/zinc/36/22/35/571362235.db2.gz DPRLLHNKKFBVEP-HZHYMEEXSA-N 0 0 623.609 4.413 40 30 KIEBRN CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000103841403 571362282 /nfs/dbraw/zinc/36/22/82/571362282.db2.gz DPRLLHNKKFBVEP-VFHYMGCCSA-N 0 0 623.609 4.413 40 30 KIEBRN C/N=C1/S/C(=C\c2cc(I)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C(=O)N1C ZINC000103842997 571362651 /nfs/dbraw/zinc/36/26/51/571362651.db2.gz QUSXDLHUAHOQQJ-UXVYDAHRSA-N 0 0 551.406 4.158 40 30 KIEBRN CC/N=C1\S/C(=C\c2cc(I)c(OCC(=O)OCC)c(I)c2)C(=O)N1CC ZINC000103843777 571362758 /nfs/dbraw/zinc/36/27/58/571362758.db2.gz HEBHANRXVIXKJR-IFDLDONWSA-N 0 0 614.243 4.150 40 30 KIEBRN CC/N=C1\S/C(=C\c2cc(Br)c(OCC(=O)OCC)c(Br)c2)C(=O)N1CC ZINC000103844440 571362909 /nfs/dbraw/zinc/36/29/09/571362909.db2.gz DTHJJHFCZMUEIH-IFDLDONWSA-N 0 0 520.243 4.466 40 30 KIEBRN C#CCOc1c(I)cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc1I ZINC000103846129 571363218 /nfs/dbraw/zinc/36/32/18/571363218.db2.gz VPJAFJCTFIOCHH-DZIIMNARSA-N 0 0 566.202 4.220 40 30 KIEBRN CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1I ZINC000103847676 571363674 /nfs/dbraw/zinc/36/36/74/571363674.db2.gz UMLQSFKAFPGINC-LICLKQGHSA-N 0 0 526.327 4.264 40 30 KIEBRN CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC ZINC000103847935 571363789 /nfs/dbraw/zinc/36/37/89/571363789.db2.gz IZHKHPKIUMRJLO-LICLKQGHSA-N 0 0 556.353 4.272 40 30 KIEBRN CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(I)c1OCC(=O)OC ZINC000103848453 571363893 /nfs/dbraw/zinc/36/38/93/571363893.db2.gz KQDLLTTULIMIHT-LICLKQGHSA-N 0 0 556.353 4.272 40 30 KIEBRN CN1C(=O)C(=Cc2cc(Br)c(OCc3ccccc3C#N)c(Br)c2)C(=O)N(C)C1=S ZINC000103856180 571366127 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MJRGLTZFVOSARS-UHFFFAOYSA-N 0 0 529.412 4.084 40 30 KIEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccc(I)cc1 ZINC000103857405 571366456 /nfs/dbraw/zinc/36/64/56/571366456.db2.gz PLKRSLWMXMAKOZ-UHFFFAOYSA-N 0 0 562.429 4.206 40 30 KIEBRN C=CCOc1c(I)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000103858136 571366453 /nfs/dbraw/zinc/36/64/53/571366453.db2.gz QALJEZIUMZQSLG-DHDCSXOGSA-N 0 0 583.176 4.294 40 30 KIEBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000103903765 571369068 /nfs/dbraw/zinc/36/90/68/571369068.db2.gz UTJKKVDDUQAAIG-JPAPTLSNSA-N 0 0 602.672 4.402 40 30 KIEBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000103903770 571369031 /nfs/dbraw/zinc/36/90/31/571369031.db2.gz UTJKKVDDUQAAIG-RBYDNKHHSA-N 0 0 602.672 4.402 40 30 KIEBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000103903821 571369078 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CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000103904280 571369219 /nfs/dbraw/zinc/36/92/19/571369219.db2.gz HZCLNMYAWKJOOG-ZMTYCLHQSA-N 0 0 625.703 4.275 40 30 KIEBRN C=CCNC(=S)N(CCN(CP(=O)(OCC)OCC)C(=S)NCC=C)CP(=O)(OCC)OCC ZINC000104000751 571371023 /nfs/dbraw/zinc/37/10/23/571371023.db2.gz BJPOWEOEKZVBRW-UHFFFAOYSA-N 0 0 558.644 4.159 40 30 KIEBRN Cc1ccc(S(=O)(=O)OCC23C4(COS(=O)(=O)c5ccc(C)cc5)[C@]56C=C[C@]2(CC[C@@]32C=C[C@]4(CC5)O2)O6)cc1 ZINC000104044067 571371574 /nfs/dbraw/zinc/37/15/74/571371574.db2.gz GJAVEZAWDFXNIQ-CALIPHTNSA-N 0 0 582.696 4.130 40 30 KIEBRN Nc1nc(N)c(/C=N\c2ccc(I)cc2)c(Nc2ccc(I)cc2)n1 ZINC000104079097 571372424 /nfs/dbraw/zinc/37/24/24/571372424.db2.gz JUFWVCLZZLJYLH-AFPJDJCSSA-N 0 0 556.149 4.344 40 30 KIEBRN O=[N+]([O-])c1cccc([N+](=O)[O-])c1C=NNc1nnc(NN=Cc2c([N+](=O)[O-])cccc2[N+](=O)[O-])c2ccccc21 ZINC000104079735 571372371 /nfs/dbraw/zinc/37/23/71/571372371.db2.gz QJQKWKADYMXPOK-CBSQCECLSA-N 0 0 546.416 4.155 40 30 KIEBRN O=[N+]([O-])c1cccc([N+](=O)[O-])c1C=NNc1nnc(NN=Cc2c([N+](=O)[O-])cccc2[N+](=O)[O-])c2ccccc21 ZINC000104079741 571372368 /nfs/dbraw/zinc/37/23/68/571372368.db2.gz QJQKWKADYMXPOK-QEUMEHMPSA-N 0 0 546.416 4.155 40 30 KIEBRN O=[N+]([O-])c1cccc([N+](=O)[O-])c1C=NNc1nnc(NN=Cc2c([N+](=O)[O-])cccc2[N+](=O)[O-])c2ccccc21 ZINC000104079746 571372392 /nfs/dbraw/zinc/37/23/92/571372392.db2.gz QJQKWKADYMXPOK-ASIDMNOUSA-N 0 0 546.416 4.155 40 30 KIEBRN O=S(=O)(c1ccc(/N=C\N/N=C\c2ccccc2O)cc1)c1ccc(/N=C\N/N=C\c2ccccc2O)cc1 ZINC000104103428 571374027 /nfs/dbraw/zinc/37/40/27/571374027.db2.gz BRRNBONCTRDUOY-KUUUIRGPSA-N 0 0 540.605 4.498 40 30 KIEBRN O=S(=O)(c1ccc(/N=C\N/N=C/c2ccccc2O)cc1)c1ccc(/N=C\N/N=C\c2ccccc2O)cc1 ZINC000104103433 571373949 /nfs/dbraw/zinc/37/39/49/571373949.db2.gz BRRNBONCTRDUOY-XEUGNBHESA-N 0 0 540.605 4.498 40 30 KIEBRN O=C(C(=O)c1cccc(CC(O)(C(F)(F)F)C(F)(F)F)n1)c1cccc(CC(O)(C(F)(F)F)C(F)(F)F)n1 ZINC000104141849 571374714 /nfs/dbraw/zinc/37/47/14/571374714.db2.gz UGVGFKDBBOVAAZ-UHFFFAOYSA-N 0 0 572.302 4.339 40 30 KIEBRN COc1ccccc1NN=C1C(=O)N(c2ccccc2)C(=S)N(c2ccc(I)cc2)C1=O ZINC000104142281 571374672 /nfs/dbraw/zinc/37/46/72/571374672.db2.gz SXSDAWBYZQOQRP-LHLOQNFPSA-N 0 0 556.385 4.433 40 30 KIEBRN COc1ccc(N2C(=O)C(=NNc3ccccc3OC)C(=O)N(c3ccc(I)cc3)C2=S)cc1 ZINC000104142285 571374697 /nfs/dbraw/zinc/37/46/97/571374697.db2.gz DOVMDFHFMWABDG-SZXQPVLSSA-N 0 0 586.411 4.441 40 30 KIEBRN COc1ccccc1NN=C1C(=O)N(c2ccc(I)cc2)C(=S)N(c2ccccc2OC)C1=O ZINC000104142289 571374816 /nfs/dbraw/zinc/37/48/16/571374816.db2.gz NDJINWKRWUMNDS-SZXQPVLSSA-N 0 0 586.411 4.441 40 30 KIEBRN CCOc1ccc(N2C(=O)C(=NNc3ccccc3OC)C(=O)N(c3ccc(OC)cc3)C2=S)cc1 ZINC000104142303 571374823 /nfs/dbraw/zinc/37/48/23/571374823.db2.gz QXCWZCDFJDAAME-WEMUOSSPSA-N 0 0 504.568 4.235 40 30 KIEBRN CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N\c2ccc3ccccc3c2)c(Cl)c1 ZINC000104144959 571374860 /nfs/dbraw/zinc/37/48/60/571374860.db2.gz VNNZTDYPFKLWCI-UQQQWYQISA-N 0 0 525.048 4.003 40 30 KIEBRN Cc1nc(-c2ccc(/N=C\c3ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc3C)cc2)c(C)s1 ZINC000104145062 571374840 /nfs/dbraw/zinc/37/48/40/571374840.db2.gz DYXKMFCGPJJULY-ONUIUJJFSA-N 0 0 565.739 4.245 40 30 KIEBRN Cc1cc(N(CCCOS(C)(=O)=O)CCCOS(C)(=O)=O)ccc1/C=N\c1ccc2ccccc2c1 ZINC000104147586 571375267 /nfs/dbraw/zinc/37/52/67/571375267.db2.gz IALLVKSGDNDJNL-OOAXWGSJSA-N 0 0 532.684 4.438 40 30 KIEBRN Cc1cc(N(CCCOS(C)(=O)=O)CCCOS(C)(=O)=O)ccc1/C=N/c1ccc2ccccc2c1 ZINC000104147590 571375221 /nfs/dbraw/zinc/37/52/21/571375221.db2.gz IALLVKSGDNDJNL-NHFJDJAPSA-N 0 0 532.684 4.438 40 30 KIEBRN Cc1ccc(S(=O)(=O)OC[C@@H]2[C@H]3C=C[C@H]([C@H]4C=C[C@@H]43)[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000104151309 571375514 /nfs/dbraw/zinc/37/55/14/571375514.db2.gz JWRYZBIHAGRYPJ-HILHYHTASA-N 0 0 500.638 4.265 40 30 KIEBRN Cc1ccc(S(=O)(=O)OC[C@H]2[C@H]3C=C[C@H]([C@H]4C=C[C@@H]43)[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000104151312 571375615 /nfs/dbraw/zinc/37/56/15/571375615.db2.gz JWRYZBIHAGRYPJ-HZOVOTIMSA-N 0 0 500.638 4.265 40 30 KIEBRN Cc1ccc(NC(=O)/C(C[C@H]2Nc3c(ccc4c3C(=O)c3ccccc3C4=O)N[C@H]2O)=N\NC(C)(C)C)cc1 ZINC000104189899 571376445 /nfs/dbraw/zinc/37/64/45/571376445.db2.gz BZOOJFDLDUNIBX-CZZPDIGCSA-N 0 0 525.609 4.068 40 30 KIEBRN Cc1ccc(NC(=O)/C(C[C@@H]2Nc3c(ccc4c3C(=O)c3ccccc3C4=O)N[C@H]2O)=N\NC(C)(C)C)cc1 ZINC000104189902 571376380 /nfs/dbraw/zinc/37/63/80/571376380.db2.gz BZOOJFDLDUNIBX-FLCIBYHVSA-N 0 0 525.609 4.068 40 30 KIEBRN CO[C@H]1O[C@@H]2CC[C@@H](c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000104222524 571377292 /nfs/dbraw/zinc/37/72/92/571377292.db2.gz UZBDQNWGGGMJJG-XYDZEHMXSA-N 0 0 588.700 4.443 40 30 KIEBRN CO[C@H]1O[C@H]2CC[C@@H](c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000104222528 571377313 /nfs/dbraw/zinc/37/73/13/571377313.db2.gz UZBDQNWGGGMJJG-JLRZMDASSA-N 0 0 588.700 4.443 40 30 KIEBRN Cc1ccc(S(=O)(=O)NN=C2[C@H]3CC=CC[C@@H]3C(=NNS(=O)(=O)c3ccc(C)cc3)[C@H]3CC=CC[C@H]23)cc1 ZINC000104222638 571377301 /nfs/dbraw/zinc/37/73/01/571377301.db2.gz JWLBJYRHQFHKIF-CQJMVLFOSA-N 0 0 552.722 4.451 40 30 KIEBRN Cc1ccc(S(=O)(=O)NN=C2[C@@H]3CC=CC[C@H]3C(=NNS(=O)(=O)c3ccc(C)cc3)[C@H]3CC=CC[C@H]23)cc1 ZINC000104222642 571377306 /nfs/dbraw/zinc/37/73/06/571377306.db2.gz JWLBJYRHQFHKIF-POYMRFPPSA-N 0 0 552.722 4.451 40 30 KIEBRN Cc1ccc(S(=O)(=O)N/N=C2\C(=O)N(c3ccc(Cl)cc3C)C(=O)C(=O)[C@H]2c2nc3ccccc3s2)cc1 ZINC000104274726 571378194 /nfs/dbraw/zinc/37/81/94/571378194.db2.gz XDFCXYKCEJLCGO-DEYIMBDLSA-N 0 0 567.048 4.127 40 30 KIEBRN Cc1ccc(S(=O)(=O)N/N=C2/C(=O)N(c3ccc(Cl)cc3C)C(=O)C(=O)[C@H]2c2nc3ccccc3s2)cc1 ZINC000104274731 571378190 /nfs/dbraw/zinc/37/81/90/571378190.db2.gz XDFCXYKCEJLCGO-FBNZYERFSA-N 0 0 567.048 4.127 40 30 KIEBRN Cc1ccc(S(=O)(=O)N/N=C2/C(=O)N(c3ccc(Cl)cc3C)C(=O)C(=O)[C@@H]2c2nc3ccccc3s2)cc1 ZINC000104274737 571378195 /nfs/dbraw/zinc/37/81/95/571378195.db2.gz XDFCXYKCEJLCGO-ZKNOMKLHSA-N 0 0 567.048 4.127 40 30 KIEBRN COc1ccc2c(c1)[n+]([O-])c(C(=O)C/C(=N\OCCCc1ccccc1)C(=O)NC13CC4CC(CC(C4)C1)C3)c(C)[n+]2[O-] ZINC000104285318 571378307 /nfs/dbraw/zinc/37/83/07/571378307.db2.gz URFXYOWSZSPHDX-ROMHNNFLSA-N 0 0 586.689 4.087 40 30 KIEBRN COC(=O)C(Cc1nc2ccccc2[nH]c1=O)=C(NNC(C)(C)C)C(=O)Nc1c(C)cc(Br)cc1C ZINC000104290910 571378429 /nfs/dbraw/zinc/37/84/29/571378429.db2.gz UKMJGUMIWOWLKH-SNNVTIIMSA-N 0 0 556.461 4.429 40 30 KIEBRN COC(=O)C(Cc1nc2ccccc2[nH]c1=O)=C(NNC(C)(C)C)C(=O)Nc1c(C)cc(Br)cc1C ZINC000104290916 571378369 /nfs/dbraw/zinc/37/83/69/571378369.db2.gz UKMJGUMIWOWLKH-RWHSUYKQSA-N 0 0 556.461 4.429 40 30 KIEBRN COC(=O)C(=C(NN)C(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1nc2ccc(Cl)cc2[nH]c1=O ZINC000104297298 571378644 /nfs/dbraw/zinc/37/86/44/571378644.db2.gz HBHZLDRKDHJHNJ-HQZFXMFGSA-N 0 0 517.156 4.159 40 30 KIEBRN COC(=O)C(=C(NN)C(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1nc2ccc(Cl)cc2[nH]c1=O ZINC000104297308 571378560 /nfs/dbraw/zinc/37/85/60/571378560.db2.gz HBHZLDRKDHJHNJ-YFCOEHSZSA-N 0 0 517.156 4.159 40 30 KIEBRN CCOc1ccc(NC(=O)C(=CC(=O)c2sc(Nc3ccc(C)cc3)nc2C)NNC(N)=S)cc1 ZINC000104301571 571378715 /nfs/dbraw/zinc/37/87/15/571378715.db2.gz CXHFCFJPQCEJGK-CEUNXORHSA-N 0 0 510.645 4.303 40 30 KIEBRN COc1ccccc1NC(=O)/C(=C/N1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)SC1=S)C(C)=O ZINC000104305386 571378819 /nfs/dbraw/zinc/37/88/19/571378819.db2.gz UUWXOJAFWFZUAS-QALFBOGXSA-N 0 0 528.608 4.034 40 30 KIEBRN CC(=O)OC[C@@H]1O[C@H](n2c(C)c(/N=N\c3ccccc3)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000104308826 571378834 /nfs/dbraw/zinc/37/88/34/571378834.db2.gz YBULWSINJFBFMG-NXMUOJMESA-N 0 0 598.634 4.377 40 30 KIEBRN CC(=O)OC[C@@H]1O[C@@H](n2c(C)c(/N=N\c3ccccc3)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000104308831 571378825 /nfs/dbraw/zinc/37/88/25/571378825.db2.gz YBULWSINJFBFMG-DUANRZKOSA-N 0 0 598.634 4.377 40 30 KIEBRN Cc1c(C#N)c(=S)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccccc2)c1/N=N\c1ccc(Cl)cc1 ZINC000104308886 571378822 /nfs/dbraw/zinc/37/88/22/571378822.db2.gz QHTZOUDAGYKECO-CTYDCVQTSA-N 0 0 527.002 4.106 40 30 KIEBRN Cc1c(C#N)c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(-c2ccccc2)c1/N=N\c1ccc(Cl)cc1 ZINC000104308892 571378843 /nfs/dbraw/zinc/37/88/43/571378843.db2.gz QHTZOUDAGYKECO-NCCRJUOESA-N 0 0 527.002 4.106 40 30 KIEBRN C=CCOc1c(I)cc(C=C2C(=O)OC3(CCCC3)OC2=O)cc1I ZINC000104660581 571385009 /nfs/dbraw/zinc/38/50/09/571385009.db2.gz RETQLGXLFKJCFP-UHFFFAOYSA-N 0 0 566.129 4.214 40 30 KIEBRN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(NN=C(C)c3ccc4c(c3)OCO4)[nH]1)CCCC2 ZINC000104784333 571386031 /nfs/dbraw/zinc/38/60/31/571386031.db2.gz HDDOEWTWDKPPTJ-UVHMKAGCSA-N 0 0 542.643 4.217 40 30 KIEBRN O=C(CSc1nnc(NN=Cc2cc(Br)ccc2O)[nH]1)Nc1ccc(OC(F)(F)F)cc1 ZINC000104785081 571386139 /nfs/dbraw/zinc/38/61/39/571386139.db2.gz HIRSAJFPPDTBFT-LIMNOBDPSA-N 0 0 531.314 4.348 40 30 KIEBRN CCOC(=O)c1sc(NC(=O)CSc2nnc(NN=Cc3cc(Br)ccc3OC)[nH]2)c(C#N)c1C ZINC000104787645 571386217 /nfs/dbraw/zinc/38/62/17/571386217.db2.gz LGJINACOFPEFHU-PGGKNCGUSA-N 0 0 578.474 4.171 40 30 KIEBRN N#CCN(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000104845453 571386923 /nfs/dbraw/zinc/38/69/23/571386923.db2.gz VZZMRNGGZZWUNJ-UHFFFAOYSA-N 0 0 528.374 4.110 40 30 KIEBRN C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1)S(C)(=O)=O ZINC000105145401 571391789 /nfs/dbraw/zinc/39/17/89/571391789.db2.gz LQVOEJOPWIIXCW-UHFFFAOYSA-N 0 0 564.483 4.454 40 30 KIEBRN C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O ZINC000105268531 571392568 /nfs/dbraw/zinc/39/25/68/571392568.db2.gz CSBJNHCLVNIQHU-CSJROMOCSA-N 0 0 562.688 4.418 40 30 KIEBRN C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O ZINC000105268534 571392530 /nfs/dbraw/zinc/39/25/30/571392530.db2.gz CSBJNHCLVNIQHU-ABBNRAPFSA-N 0 0 562.688 4.418 40 30 KIEBRN COC(=O)c1sc(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)c(C#N)c1C ZINC000105305436 571393657 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ZINC000105410893 571404725 /nfs/dbraw/zinc/40/47/25/571404725.db2.gz DRNLPMFJGHRTPE-QTTRZTASSA-N 0 0 556.644 4.464 40 30 KIEBRN C=CCn1c(C)c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 ZINC000105410899 571404715 /nfs/dbraw/zinc/40/47/15/571404715.db2.gz DRNLPMFJGHRTPE-QPJBPQEWSA-N 0 0 556.644 4.464 40 30 KIEBRN C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000105438864 571404877 /nfs/dbraw/zinc/40/48/77/571404877.db2.gz SBPJNPMVMJBPRJ-UXBLZVDNSA-N 0 0 546.024 4.334 40 30 KIEBRN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1Br ZINC000105496943 571405333 /nfs/dbraw/zinc/40/53/33/571405333.db2.gz ZPUPXKFEJHJWOM-CBYYHRJHSA-N 0 0 599.503 4.143 40 30 KIEBRN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1Br ZINC000105496945 571405283 /nfs/dbraw/zinc/40/52/83/571405283.db2.gz ZPUPXKFEJHJWOM-PNZYDNNZSA-N 0 0 599.503 4.143 40 30 KIEBRN 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/nfs/dbraw/zinc/46/99/29/571469929.db2.gz KLDZGONPUBAZET-NDLNHBFLSA-N 0 0 810.943 4.321 40 30 KIEBRN Cc1ccc(S(=O)(=O)OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]2OCO[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000150387222 571469858 /nfs/dbraw/zinc/46/98/58/571469858.db2.gz KLDZGONPUBAZET-OQIMXIDESA-N 0 0 810.943 4.321 40 30 KIEBRN Cc1ccc(S(=O)(=O)OC[C@H]2OCO[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000150387245 571469891 /nfs/dbraw/zinc/46/98/91/571469891.db2.gz CUTZJBATQQWHOW-QWLZQROGSA-N 0 0 810.943 4.321 40 30 KIEBRN Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000150387246 571469964 /nfs/dbraw/zinc/46/99/64/571469964.db2.gz CUTZJBATQQWHOW-AYXCPNKJSA-N 0 0 810.943 4.321 40 30 KIEBRN Cc1ccc(S(=O)(=O)OC[C@H]2OCO[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000150387247 571469938 /nfs/dbraw/zinc/46/99/38/571469938.db2.gz CUTZJBATQQWHOW-AOJHZZQJSA-N 0 0 810.943 4.321 40 30 KIEBRN Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000150387248 571469934 /nfs/dbraw/zinc/46/99/34/571469934.db2.gz CUTZJBATQQWHOW-NUXXNWGHSA-N 0 0 810.943 4.321 40 30 KIEBRN CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000150387301 571469978 /nfs/dbraw/zinc/46/99/78/571469978.db2.gz XCEGUTWMPWMSTK-CZBYKCICSA-N 0 0 810.943 4.319 40 30 KIEBRN CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000150387302 571469983 /nfs/dbraw/zinc/46/99/83/571469983.db2.gz XCEGUTWMPWMSTK-PRTBYXSSSA-N 0 0 810.943 4.319 40 30 KIEBRN CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000150387304 571469979 /nfs/dbraw/zinc/46/99/79/571469979.db2.gz XCEGUTWMPWMSTK-HPRFQDQJSA-N 0 0 810.943 4.319 40 30 KIEBRN CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000150387306 571469976 /nfs/dbraw/zinc/46/99/76/571469976.db2.gz XCEGUTWMPWMSTK-FVXJUOQQSA-N 0 0 810.943 4.319 40 30 KIEBRN CCCCCCCCCCCC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000150388750 571471138 /nfs/dbraw/zinc/47/11/38/571471138.db2.gz LTLZGCOMTCBADO-NXXNCVOFSA-N 0 0 725.832 4.080 40 30 KIEBRN CCCCCCCCCCCC(=O)N[C@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000150388752 571471084 /nfs/dbraw/zinc/47/10/84/571471084.db2.gz LTLZGCOMTCBADO-HEOYBEMFSA-N 0 0 725.832 4.080 40 30 KIEBRN CCCCCCCCCCCC(=O)N[C@@H]1C[C@@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000150388754 571471123 /nfs/dbraw/zinc/47/11/23/571471123.db2.gz LTLZGCOMTCBADO-USFXWGDUSA-N 0 0 725.832 4.080 40 30 KIEBRN CCCCCCCCCCCC(=O)N[C@H]1C[C@@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O ZINC000150388755 571471117 /nfs/dbraw/zinc/47/11/17/571471117.db2.gz LTLZGCOMTCBADO-VMVJBJGISA-N 0 0 725.832 4.080 40 30 KIEBRN CC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)CC1 ZINC000150389903 571472181 /nfs/dbraw/zinc/47/21/81/571472181.db2.gz VCKFLTLUPSZBAI-BIZUNTBRSA-N 0 0 665.729 4.421 40 30 KIEBRN CCCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 ZINC000150398158 571477169 /nfs/dbraw/zinc/47/71/69/571477169.db2.gz UBKHKCORSRRERE-ZCTHSVRISA-N 0 0 653.718 4.421 40 30 KIEBRN Cn1c(=O)c(C(=O)/C=C\c2ccccc2)c(CCCCCCCCc2c(C(=O)/C=C\c3ccccc3)c(=O)n(C)c(=O)n2C)n(C)c1=O ZINC000150398659 571477369 /nfs/dbraw/zinc/47/73/69/571477369.db2.gz OXONRRLORBRBIM-YPAXQUSRSA-N 0 0 650.776 4.399 40 30 KIEBRN Cn1c(=O)c(C(=O)/C=C/c2ccccc2)c(CCCCCCCCc2c(C(=O)/C=C\c3ccccc3)c(=O)n(C)c(=O)n2C)n(C)c1=O ZINC000150398661 571477344 /nfs/dbraw/zinc/47/73/44/571477344.db2.gz OXONRRLORBRBIM-MJPLYFDISA-N 0 0 650.776 4.399 40 30 KIEBRN Cn1c(=O)c(C(=O)/C=C/c2ccccc2)c(CCCCCCCCc2c(C(=O)/C=C/c3ccccc3)c(=O)n(C)c(=O)n2C)n(C)c1=O ZINC000150398664 571477354 /nfs/dbraw/zinc/47/73/54/571477354.db2.gz OXONRRLORBRBIM-OGGGYYITSA-N 0 0 650.776 4.399 40 30 KIEBRN CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)C1 ZINC000150401667 571478337 /nfs/dbraw/zinc/47/83/37/571478337.db2.gz VLJDWXBEEJBTOX-IIELIFRRSA-N 0 0 644.736 4.103 40 30 KIEBRN CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)C1 ZINC000150401674 571478358 /nfs/dbraw/zinc/47/83/58/571478358.db2.gz VLJDWXBEEJBTOX-CGKHLXHRSA-N 0 0 644.736 4.103 40 30 KIEBRN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 ZINC000150402993 571478561 /nfs/dbraw/zinc/47/85/61/571478561.db2.gz DBDYTFASVDPTRB-UXHLAJHPSA-N 0 0 639.691 4.030 40 30 KIEBRN C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000150404234 571479056 /nfs/dbraw/zinc/47/90/56/571479056.db2.gz PNUPIZDYSQTFCJ-WVNGSHCZSA-N 0 0 659.817 4.370 40 30 KIEBRN C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000150404239 571479112 /nfs/dbraw/zinc/47/91/12/571479112.db2.gz PNUPIZDYSQTFCJ-NFMLKZAHSA-N 0 0 659.817 4.370 40 30 KIEBRN C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(OC)c(O)cc4Br)c(=O)n32)cc1OCC ZINC000150421189 571487581 /nfs/dbraw/zinc/48/75/81/571487581.db2.gz BAKVZJGWAMQXOM-ZSJKCPIUSA-N 0 0 629.529 4.239 40 30 KIEBRN C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(OC)c(O)cc4Br)c(=O)n32)cc1OCC ZINC000150421193 571487438 /nfs/dbraw/zinc/48/74/38/571487438.db2.gz BAKVZJGWAMQXOM-QARYAGPDSA-N 0 0 629.529 4.239 40 30 KIEBRN C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)OCC)c(OCC)c4)c(=O)n32)cc1OCC ZINC000150421239 571487457 /nfs/dbraw/zinc/48/74/57/571487457.db2.gz PNKRRIKGUGFYQF-CTHKJOMYSA-N 0 0 650.750 4.102 40 30 KIEBRN C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)OCC)c(OCC)c4)c(=O)n32)cc1OCC ZINC000150421243 571487447 /nfs/dbraw/zinc/48/74/47/571487447.db2.gz PNKRRIKGUGFYQF-FABFSAKGSA-N 0 0 650.750 4.102 40 30 KIEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 ZINC000150424548 571489197 /nfs/dbraw/zinc/48/91/97/571489197.db2.gz HVGAGKNTAUIYQJ-QHFRQTJGSA-N 0 0 641.553 4.029 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 ZINC000150424550 571489171 /nfs/dbraw/zinc/48/91/71/571489171.db2.gz HVGAGKNTAUIYQJ-FYTHJPPQSA-N 0 0 641.553 4.029 40 30 KIEBRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 ZINC000150424554 571489195 /nfs/dbraw/zinc/48/91/95/571489195.db2.gz HVGAGKNTAUIYQJ-AVNHHJFPSA-N 0 0 641.553 4.029 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 ZINC000150424559 571489192 /nfs/dbraw/zinc/48/91/92/571489192.db2.gz HVGAGKNTAUIYQJ-JREIPVMGSA-N 0 0 641.553 4.029 40 30 KIEBRN C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1I ZINC000150430006 571493042 /nfs/dbraw/zinc/49/30/42/571493042.db2.gz SMEHUMDRPQENRE-VOMPUTFMSA-N 0 0 716.360 4.081 40 30 KIEBRN C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1I ZINC000150430014 571492922 /nfs/dbraw/zinc/49/29/22/571492922.db2.gz SMEHUMDRPQENRE-YWFITGJYSA-N 0 0 716.360 4.081 40 30 KIEBRN CN(C)N=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccc([C@H](O)C(=NN(C)C)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 ZINC000150437520 571496635 /nfs/dbraw/zinc/49/66/35/571496635.db2.gz ODDGDVRRPZHEGY-XISFYKRWSA-N 0 0 635.512 4.290 40 30 KIEBRN CN(C)N=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccc([C@H](O)C(=NN(C)C)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 ZINC000150437526 571496630 /nfs/dbraw/zinc/49/66/30/571496630.db2.gz ODDGDVRRPZHEGY-IKMHQUMCSA-N 0 0 635.512 4.290 40 30 KIEBRN CN(C)N=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccc([C@H](O)C(=NN(C)C)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 ZINC000150437533 571496599 /nfs/dbraw/zinc/49/65/99/571496599.db2.gz ODDGDVRRPZHEGY-DXIQFPBZSA-N 0 0 635.512 4.290 40 30 KIEBRN COC(=O)c1cc(C(=O)OC)c(C/C(=N\NC(N)=S)C(=O)Nc2ccc(Cl)c(Cl)c2)nc1C/C(=N\NC(N)=S)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000150441155 571498383 /nfs/dbraw/zinc/49/83/83/571498383.db2.gz JSKKLNUPKXCEOM-YGLZRDFESA-N 0 0 801.522 4.009 40 30 KIEBRN Cn1ccnc1Sc1ccc(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1[N+](=O)[O-] ZINC000150451746 571503025 /nfs/dbraw/zinc/50/30/25/571503025.db2.gz NKXGEJOUSOEIPD-RDRPBHBLSA-N 0 0 667.686 4.253 40 30 KIEBRN Cn1ccnc1Sc1ccc(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1[N+](=O)[O-] ZINC000150451756 571502994 /nfs/dbraw/zinc/50/29/94/571502994.db2.gz CYVSNGVMVHXMTR-KBVAKVRCSA-N 0 0 680.725 4.069 40 30 KIEBRN Cn1ccnc1Sc1ccc(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000150451761 571503049 /nfs/dbraw/zinc/50/30/49/571503049.db2.gz OVSREIUNRPPZJH-NDZAJKAJSA-N 0 0 636.716 4.340 40 30 KIEBRN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1cc(C)n(-c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C ZINC000150457931 571505209 /nfs/dbraw/zinc/50/52/09/571505209.db2.gz WMJDDXOYHYHZBN-WEMUVCOSSA-N 0 0 687.845 4.100 40 30 KIEBRN COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(-c3cccc(C)c3)c2=O)cc1 ZINC000150466527 571507767 /nfs/dbraw/zinc/50/77/67/571507767.db2.gz JKNTZRCWRNUOSG-LAKWGBFESA-N 0 0 654.792 4.431 40 30 KIEBRN Cc1c(Cl)cccc1-n1c(=O)/c(=C\c2ccc(C#N)cc2)s/c1=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000150466848 571508065 /nfs/dbraw/zinc/50/80/65/571508065.db2.gz XECQVNJPYDGYPI-ZIAPKVEUSA-N 0 0 644.178 4.049 40 30 KIEBRN COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n(-c3ccc(C(C)C)cc3)c2=O)cc1 ZINC000150466893 571508132 /nfs/dbraw/zinc/50/81/32/571508132.db2.gz NWSDJYXCJUZAIJ-ZFTBBJBCSA-N 0 0 670.813 4.125 40 30 KIEBRN N#C/C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C\c2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccccc1 ZINC000150470239 571509111 /nfs/dbraw/zinc/50/91/11/571509111.db2.gz NIMZUTCUTKBIGG-OWDQCQQASA-N 0 0 641.753 4.303 40 30 KIEBRN COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(-c3ccc(C)cc3)c2=O)cc1 ZINC000150470241 571509149 /nfs/dbraw/zinc/50/91/49/571509149.db2.gz CCMPXPGTYAVFIF-LAKWGBFESA-N 0 0 654.792 4.431 40 30 KIEBRN COc1ccc(-n2c(=O)/c(=C\c3ccc(N4CCOCC4)cc3)s/c2=C(/C#N)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000150470268 571509127 /nfs/dbraw/zinc/50/91/27/571509127.db2.gz RVSHZYQXXNXHLN-IMCUAJHWSA-N 0 0 697.861 4.181 40 30 KIEBRN COc1ccc(-n2c(=O)/c(=C\c3ccc(OC)c(OC)c3)s/c2=C(/C#N)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000150470271 571509181 /nfs/dbraw/zinc/50/91/81/571509181.db2.gz ORQCJIFGULDVOG-ZCVBVLDVSA-N 0 0 672.807 4.362 40 30 KIEBRN COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(-c3ccccc3OC)c2=O)cc1 ZINC000150470633 571509391 /nfs/dbraw/zinc/50/93/91/571509391.db2.gz NXTITEWZLCTTEV-GTBFVTIVSA-N 0 0 670.791 4.131 40 30 KIEBRN COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(-c3ccccc3C)c2=O)cc1 ZINC000150471253 571509519 /nfs/dbraw/zinc/50/95/19/571509519.db2.gz QTQFJKIKMTYVTH-RRSIIFIHSA-N 0 0 654.792 4.431 40 30 KIEBRN CCN(CC)S(=O)(=O)c1ccc(-c2ccc(/C=c3\s/c(=C(/C#N)C(=O)C(C)(C)C)n(Cc4ccc5c(c4)OCO5)c3=O)o2)cc1 ZINC000150472351 571509889 /nfs/dbraw/zinc/50/98/89/571509889.db2.gz WFLAIFBMGRBQOD-DDRYUYGBSA-N 0 0 647.775 4.096 40 30 KIEBRN N#C/C(C(=O)N1CCCCC1)=c1/s/c(=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1C(F)(F)F ZINC000150579315 571521677 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C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)s1 ZINC000224301140 571517175 /nfs/dbraw/zinc/51/71/75/571517175.db2.gz QPGYMCFURWJFOR-QGZVFWFLSA-N 0 0 509.034 4.065 40 30 KIEBRN C=CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)s1 ZINC000224349282 571527909 /nfs/dbraw/zinc/52/79/09/571527909.db2.gz BLTMKFSFXIKOHO-GFCCVEGCSA-N 0 0 507.490 4.304 40 30 KIEBRN C=CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)s1 ZINC000224349342 571527927 /nfs/dbraw/zinc/52/79/27/571527927.db2.gz BLTMKFSFXIKOHO-LBPRGKRZSA-N 0 0 507.490 4.304 40 30 KIEBRN C=CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)s1 ZINC000224462672 571551552 /nfs/dbraw/zinc/55/15/52/571551552.db2.gz VVDCRSRBIYYWPP-KRWDZBQOSA-N 0 0 509.034 4.065 40 30 KIEBRN C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)s1 ZINC000224462722 571551554 /nfs/dbraw/zinc/55/15/54/571551554.db2.gz VVDCRSRBIYYWPP-QGZVFWFLSA-N 0 0 509.034 4.065 40 30 KIEBRN C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2ccc(Cc3ccncc3)cc2)S1(=O)=O ZINC000224587712 571581419 /nfs/dbraw/zinc/58/14/19/571581419.db2.gz MGXBJCLOPJZLQW-UHFFFAOYSA-N 0 0 505.596 4.395 40 30 KIEBRN C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccc(C(C)(C)C)cc2)S1(=O)=O ZINC000224587876 571581378 /nfs/dbraw/zinc/58/13/78/571581378.db2.gz AMGCIQJKDMHNLA-UHFFFAOYSA-N 0 0 514.644 4.263 40 30 KIEBRN C=CCSc1nnc(NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)s1 ZINC000224747425 571613453 /nfs/dbraw/zinc/61/34/53/571613453.db2.gz OVPCZXTVOYOHMR-UHFFFAOYSA-N 0 0 507.638 4.021 40 30 KIEBRN C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)s1 ZINC000224828211 571621018 /nfs/dbraw/zinc/62/10/18/571621018.db2.gz JCDSQRLBOQEMTE-UHFFFAOYSA-N 0 0 507.490 4.304 40 30 KIEBRN C=CCSc1nnc(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccc(C)cc2)s1 ZINC000225146564 571652014 /nfs/dbraw/zinc/65/20/14/571652014.db2.gz ZMQKNRLAMSJKBH-UHFFFAOYSA-N 0 0 504.659 4.357 40 30 KIEBRN C=CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)s1 ZINC000225380863 571748514 /nfs/dbraw/zinc/74/85/14/571748514.db2.gz UYZYTNAWFYAUPE-IBGZPJMESA-N 0 0 502.643 4.028 40 30 KIEBRN C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)s1 ZINC000225380890 571748440 /nfs/dbraw/zinc/74/84/40/571748440.db2.gz UYZYTNAWFYAUPE-LJQANCHMSA-N 0 0 502.643 4.028 40 30 KIEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OCC)cc2)s1 ZINC000225398612 571768305 /nfs/dbraw/zinc/76/83/05/571768305.db2.gz UWUGWSZZECCUHN-UHFFFAOYSA-N 0 0 504.659 4.357 40 30 KIEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)s1 ZINC000225537814 193970774 /nfs/dbraw/zinc/97/07/74/193970774.db2.gz LSQRYKYXOKCVTC-UHFFFAOYSA-N 0 0 550.684 4.066 40 30 KIEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)s1 ZINC000225715824 572044162 /nfs/dbraw/zinc/04/41/62/572044162.db2.gz GSEYDCNSGSBSRY-UHFFFAOYSA-N 0 0 525.475 4.413 40 30 KIEBRN C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)s1 ZINC000225810509 572073544 /nfs/dbraw/zinc/07/35/44/572073544.db2.gz VEXYNPWOWAGJLZ-UHFFFAOYSA-N 0 0 507.490 4.304 40 30 KIEBRN C=CCSc1nnc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)s1 ZINC000225845217 572076171 /nfs/dbraw/zinc/07/61/71/572076171.db2.gz HUAWNNRPUMXNJQ-UHFFFAOYSA-N 0 0 571.102 4.329 40 30 KIEBRN C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)s1 ZINC000225861326 572078628 /nfs/dbraw/zinc/07/86/28/572078628.db2.gz ZOTDVFNECRJVIT-UHFFFAOYSA-N 0 0 507.490 4.304 40 30 KIEBRN COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)Cc2ccccc2)cc1OC ZINC000226011030 572103112 /nfs/dbraw/zinc/10/31/12/572103112.db2.gz XUEVGHSOARBMCQ-UHFFFAOYSA-N 0 0 505.596 4.089 40 30 KIEBRN COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1OC ZINC000226011806 572102913 /nfs/dbraw/zinc/10/29/13/572102913.db2.gz IMCGQPUTAYMQJG-UHFFFAOYSA-N 0 0 519.623 4.131 40 30 KIEBRN COc1ccc(N(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000226012603 572103637 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SPMZGNCNZVAVNA-UHFFFAOYSA-N 0 0 500.374 4.333 40 30 KIEBRN N#Cc1c(NC(=O)CSC(=S)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)sc2c1CCN(Cc1ccccc1)C2 ZINC000226288325 572136074 /nfs/dbraw/zinc/13/60/74/572136074.db2.gz AEAYMLYARJCFRZ-LEWJYISDSA-N 0 0 575.785 4.416 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000226452137 572138084 /nfs/dbraw/zinc/13/80/84/572138084.db2.gz YLLJLCPFKOEIGM-CAEKEFFTSA-N 0 0 550.102 4.077 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000226452199 572138066 /nfs/dbraw/zinc/13/80/66/572138066.db2.gz BFLOKJRZUWQEFT-LYIKPUAMSA-N 0 0 550.102 4.077 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000226452508 572138316 /nfs/dbraw/zinc/13/83/16/572138316.db2.gz BKYQGFHWOFERDK-FYKLLUIBSA-N 0 0 564.129 4.073 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 ZINC000226453590 572138362 /nfs/dbraw/zinc/13/83/62/572138362.db2.gz NPZVQTIBWLMENX-LYIKPUAMSA-N 0 0 594.553 4.187 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000226453916 572138360 /nfs/dbraw/zinc/13/83/60/572138360.db2.gz DNXZAJGVJWRRRA-XQXFUDLESA-N 0 0 583.654 4.443 40 30 KIEBRN Cc1cc(C)cc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000226454240 572138262 /nfs/dbraw/zinc/13/82/62/572138262.db2.gz JKYQBOICYNIBNA-GOQIDCJHSA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1cc(C)cc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000226454245 572138348 /nfs/dbraw/zinc/13/83/48/572138348.db2.gz JKYQBOICYNIBNA-GQDSBCQISA-N 0 0 543.711 4.041 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000226813970 572142131 /nfs/dbraw/zinc/14/21/31/572142131.db2.gz VCSLOERUAYXLCE-DFLOKJDVSA-N 0 0 568.092 4.217 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000226815630 572141931 /nfs/dbraw/zinc/14/19/31/572141931.db2.gz JZYAXRZEQGCQAT-LYIKPUAMSA-N 0 0 550.102 4.077 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1 ZINC000226815705 572141953 /nfs/dbraw/zinc/14/19/53/572141953.db2.gz HVGAGKNTAUIYQJ-LYIKPUAMSA-N 0 0 641.553 4.029 40 30 KIEBRN Cc1ccc(C)c(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000226815901 572142101 /nfs/dbraw/zinc/14/21/01/572142101.db2.gz XBOCRAIWFRMMAC-MXBZCGFISA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1ccc(C)c(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000226815911 572142065 /nfs/dbraw/zinc/14/20/65/572142065.db2.gz XBOCRAIWFRMMAC-SNKJAPFASA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000226816481 572141957 /nfs/dbraw/zinc/14/19/57/572141957.db2.gz JJRMZFLTMJJAGP-GOQIDCJHSA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000226816490 572142069 /nfs/dbraw/zinc/14/20/69/572142069.db2.gz JJRMZFLTMJJAGP-GQDSBCQISA-N 0 0 543.711 4.041 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 ZINC000226817355 572141927 /nfs/dbraw/zinc/14/19/27/572141927.db2.gz BPGOWXPQSNMYIJ-DFLOKJDVSA-N 0 0 568.092 4.217 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000226818661 572142136 /nfs/dbraw/zinc/14/21/36/572142136.db2.gz OLYCYHZFPVRZRF-LMEHHIQNSA-N 0 0 599.653 4.323 40 30 KIEBRN COc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000226822681 572142936 /nfs/dbraw/zinc/14/29/36/572142936.db2.gz URLMNQMVGVBKOF-AZWHKSQTSA-N 0 0 580.128 4.086 40 30 KIEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000226843011 572143368 /nfs/dbraw/zinc/14/33/68/572143368.db2.gz PKYKWJSORXAJKI-HNZPHEBOSA-N 0 0 564.129 4.386 40 30 KIEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000226843024 572143548 /nfs/dbraw/zinc/14/35/48/572143548.db2.gz PKYKWJSORXAJKI-SGOFMOKXSA-N 0 0 564.129 4.386 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F ZINC000226845039 572143454 /nfs/dbraw/zinc/14/34/54/572143454.db2.gz ODTIBGXNJRXUOK-OIZVHTBPSA-N 0 0 612.543 4.326 40 30 KIEBRN Cc1cccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C ZINC000226845443 572143435 /nfs/dbraw/zinc/14/34/35/572143435.db2.gz JJFZFRFDAZSSMV-MXBZCGFISA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1cccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C ZINC000226845449 572143510 /nfs/dbraw/zinc/14/35/10/572143510.db2.gz JJFZFRFDAZSSMV-SNKJAPFASA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1cccc(C)c1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000226845926 572143478 /nfs/dbraw/zinc/14/34/78/572143478.db2.gz HGABQRYPHXDGDI-NZANEUNYSA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1cccc(C)c1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000226845936 572143412 /nfs/dbraw/zinc/14/34/12/572143412.db2.gz HGABQRYPHXDGDI-XOBRDMNYSA-N 0 0 543.711 4.041 40 30 KIEBRN COc1cc(OC)c(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000226846954 572143507 /nfs/dbraw/zinc/14/35/07/572143507.db2.gz FYHGROIWJDFOFD-HBTXMNLISA-N 0 0 610.154 4.095 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000226849004 572144022 /nfs/dbraw/zinc/14/40/22/572144022.db2.gz JVVJQPNFZFQHEU-LMEHHIQNSA-N 0 0 583.654 4.443 40 30 KIEBRN COc1ccc(Cl)cc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000226849226 572143912 /nfs/dbraw/zinc/14/39/12/572143912.db2.gz LKCGTIWRCYNPNR-ALHNQABISA-N 0 0 580.128 4.086 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 ZINC000226849248 572144122 /nfs/dbraw/zinc/14/41/22/572144122.db2.gz YXSLYWPIYKCFRQ-LYIKPUAMSA-N 0 0 594.553 4.187 40 30 KIEBRN COc1c(I)cc(I)cc1C=C1C(=O)c2ccccc2C1=O ZINC000227149319 572150768 /nfs/dbraw/zinc/15/07/68/572150768.db2.gz BHQZXWOQXSFDQU-UHFFFAOYSA-N 0 0 516.072 4.367 40 30 KIEBRN CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1CCCC[C@@H]([NH3+])C(=O)[O-] ZINC000229771572 291834716 /nfs/dbraw/zinc/83/47/16/291834716.db2.gz QTKJPFQTRUDUFR-LOENODSDSA-N 0 0 519.038 4.167 40 30 biogenic,in-vitro KIEBRN N=C(NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000238791390 572188574 /nfs/dbraw/zinc/18/85/74/572188574.db2.gz ANAAWKCGELNJJW-HHHXNRCGSA-N 0 0 673.679 4.169 40 30 KIEBRN C=C(CO[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]21)C(=O)OCc1ccccc1 ZINC000245189461 572201374 /nfs/dbraw/zinc/20/13/74/572201374.db2.gz JWSUPODIARYLGG-CYWVSONQSA-N 0 0 573.642 4.232 40 30 KIEBRN C=C(CO[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H]2CO[C@@H](c3ccccc3)O[C@H]21)C(=O)OCc1ccccc1 ZINC000245189462 572201398 /nfs/dbraw/zinc/20/13/98/572201398.db2.gz JWSUPODIARYLGG-DLYXAJOLSA-N 0 0 573.642 4.232 40 30 KIEBRN C=C(CO[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21)C(=O)OCc1ccccc1 ZINC000245189463 572201378 /nfs/dbraw/zinc/20/13/78/572201378.db2.gz JWSUPODIARYLGG-OZVUUACDSA-N 0 0 573.642 4.232 40 30 KIEBRN C=C(CO[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@H]21)C(=O)OCc1ccccc1 ZINC000245189464 572201309 /nfs/dbraw/zinc/20/13/09/572201309.db2.gz JWSUPODIARYLGG-VRWWZXQRSA-N 0 0 573.642 4.232 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 ZINC000245228668 572205316 /nfs/dbraw/zinc/20/53/16/572205316.db2.gz BPGOWXPQSNMYIJ-BJJHYZPOSA-N 0 0 568.092 4.217 40 30 KIEBRN COc1cc(OC)c(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000245228812 572205790 /nfs/dbraw/zinc/20/57/90/572205790.db2.gz FYHGROIWJDFOFD-UQECHWDHSA-N 0 0 610.154 4.095 40 30 KIEBRN Cc1cccc(C)c1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000245228849 572205694 /nfs/dbraw/zinc/20/56/94/572205694.db2.gz HGABQRYPHXDGDI-GNRJGCTGSA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1cccc(C)c1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000245228850 572205718 /nfs/dbraw/zinc/20/57/18/572205718.db2.gz HGABQRYPHXDGDI-HGMIMZMFSA-N 0 0 543.711 4.041 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1 ZINC000245228862 572205783 /nfs/dbraw/zinc/20/57/83/572205783.db2.gz HVGAGKNTAUIYQJ-NYXCYPKBSA-N 0 0 641.553 4.029 40 30 KIEBRN Cc1cccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1C ZINC000245228942 572206073 /nfs/dbraw/zinc/20/60/73/572206073.db2.gz JJFZFRFDAZSSMV-OOEQFOLYSA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1cccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C ZINC000245228943 572206070 /nfs/dbraw/zinc/20/60/70/572206070.db2.gz JJFZFRFDAZSSMV-PDANWPGASA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000245228944 572206060 /nfs/dbraw/zinc/20/60/60/572206060.db2.gz JJRMZFLTMJJAGP-IZZBOOBQSA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000245228945 572206005 /nfs/dbraw/zinc/20/60/05/572206005.db2.gz JJRMZFLTMJJAGP-RZTJKMANSA-N 0 0 543.711 4.041 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000245228956 572206086 /nfs/dbraw/zinc/20/60/86/572206086.db2.gz JVVJQPNFZFQHEU-RSAFXUEDSA-N 0 0 583.654 4.443 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000245228962 572206046 /nfs/dbraw/zinc/20/60/46/572206046.db2.gz JZYAXRZEQGCQAT-NYXCYPKBSA-N 0 0 550.102 4.077 40 30 KIEBRN COc1ccc(Cl)cc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000245229030 572205990 /nfs/dbraw/zinc/20/59/90/572205990.db2.gz LKCGTIWRCYNPNR-FCYDKFQOSA-N 0 0 580.128 4.086 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F ZINC000245229137 572206351 /nfs/dbraw/zinc/20/63/51/572206351.db2.gz ODTIBGXNJRXUOK-XSQWVFLWSA-N 0 0 612.543 4.326 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000245229149 572206344 /nfs/dbraw/zinc/20/63/44/572206344.db2.gz OLYCYHZFPVRZRF-RSAFXUEDSA-N 0 0 599.653 4.323 40 30 KIEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000245229166 572206360 /nfs/dbraw/zinc/20/63/60/572206360.db2.gz PKYKWJSORXAJKI-RWCASCTDSA-N 0 0 564.129 4.386 40 30 KIEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000245229167 572206363 /nfs/dbraw/zinc/20/63/63/572206363.db2.gz PKYKWJSORXAJKI-ZUUBMBHKSA-N 0 0 564.129 4.386 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000245229219 572206749 /nfs/dbraw/zinc/20/67/49/572206749.db2.gz QSTSVKQDVFYMAS-LEKFARAHSA-N 0 0 564.129 4.073 40 30 KIEBRN COc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000245229337 572206713 /nfs/dbraw/zinc/20/67/13/572206713.db2.gz URLMNQMVGVBKOF-PKSRGGKRSA-N 0 0 580.128 4.086 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000245229345 572207124 /nfs/dbraw/zinc/20/71/24/572207124.db2.gz VCSLOERUAYXLCE-BJJHYZPOSA-N 0 0 568.092 4.217 40 30 KIEBRN Cc1ccc(C)c(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000245229405 572207105 /nfs/dbraw/zinc/20/71/05/572207105.db2.gz XBOCRAIWFRMMAC-OOEQFOLYSA-N 0 0 543.711 4.041 40 30 KIEBRN Cc1ccc(C)c(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000245229406 572207010 /nfs/dbraw/zinc/20/70/10/572207010.db2.gz XBOCRAIWFRMMAC-PDANWPGASA-N 0 0 543.711 4.041 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 ZINC000245229487 572207112 /nfs/dbraw/zinc/20/71/12/572207112.db2.gz YXSLYWPIYKCFRQ-NYXCYPKBSA-N 0 0 594.553 4.187 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000245318972 572230952 /nfs/dbraw/zinc/23/09/52/572230952.db2.gz YLLJLCPFKOEIGM-JNJCHWLFSA-N 0 0 550.102 4.077 40 30 KIEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000245319115 572230832 /nfs/dbraw/zinc/23/08/32/572230832.db2.gz ZIXXGUMNSDGNAQ-FDXQAXPZSA-N 0 0 586.780 4.270 40 30 KIEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000245319118 572230945 /nfs/dbraw/zinc/23/09/45/572230945.db2.gz ZIXXGUMNSDGNAQ-SFPRFXRDSA-N 0 0 586.780 4.270 40 30 KIEBRN C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@H]2[C@@H]1[C@H](CC(C)=O)C[C@@](C)(O)[C@H]1CC=C(C)[C@@H]21 ZINC000245377201 572240116 /nfs/dbraw/zinc/24/01/16/572240116.db2.gz IUZHRBIHCJAQQJ-AQLFXDPKSA-N 0 0 550.692 4.072 40 30 KIEBRN C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@@H](CC(C)=O)[C@H]21 ZINC000245377202 572240245 /nfs/dbraw/zinc/24/02/45/572240245.db2.gz IUZHRBIHCJAQQJ-CPYBWDDESA-N 0 0 550.692 4.072 40 30 KIEBRN C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@H](CC(C)=O)[C@H]21 ZINC000245377203 572240110 /nfs/dbraw/zinc/24/01/10/572240110.db2.gz IUZHRBIHCJAQQJ-IISIKIIASA-N 0 0 550.692 4.072 40 30 KIEBRN C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@H]2[C@@H]1[C@@H](CC(C)=O)C[C@@](C)(O)[C@H]1CC=C(C)[C@@H]21 ZINC000245377204 572240100 /nfs/dbraw/zinc/24/01/00/572240100.db2.gz IUZHRBIHCJAQQJ-JCGGMKRMSA-N 0 0 550.692 4.072 40 30 KIEBRN CCCCCCCCCCCCCCCCCCOC(=O)COC(=O)[C@@H](CCCCNC(=O)CO)NC(=O)CO ZINC000248245597 572257019 /nfs/dbraw/zinc/25/70/19/572257019.db2.gz GWBIMFWSXFSTBP-AREMUKBSSA-N 0 0 572.784 4.090 40 30 KIEBRN CCCCCCCCCCCCCCCCCCOC(=O)COC(=O)[C@H](CCCCNC(=O)CO)NC(=O)CO ZINC000248245598 572257021 /nfs/dbraw/zinc/25/70/21/572257021.db2.gz GWBIMFWSXFSTBP-SANMLTNESA-N 0 0 572.784 4.090 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000250581588 572259109 /nfs/dbraw/zinc/25/91/09/572259109.db2.gz BFLOKJRZUWQEFT-NYXCYPKBSA-N 0 0 550.102 4.077 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000250581681 572259042 /nfs/dbraw/zinc/25/90/42/572259042.db2.gz BKYQGFHWOFERDK-LEKFARAHSA-N 0 0 564.129 4.073 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F ZINC000250584164 572259085 /nfs/dbraw/zinc/25/90/85/572259085.db2.gz DNXZAJGVJWRRRA-PWVLBRDYSA-N 0 0 583.654 4.443 40 30 KIEBRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 ZINC000250593285 572259114 /nfs/dbraw/zinc/25/91/14/572259114.db2.gz NPZVQTIBWLMENX-NYXCYPKBSA-N 0 0 594.553 4.187 40 30 KIEBRN Cc1cc(C)cc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000250954000 572259337 /nfs/dbraw/zinc/25/93/37/572259337.db2.gz 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C=CCOc1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000408628072 572284624 /nfs/dbraw/zinc/28/46/24/572284624.db2.gz SOSXVXNXDLGLDA-UHFFFAOYSA-N 0 0 542.610 4.120 40 30 KIEBRN CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3cccc(NC(C)=O)c3)n2CC)c(C#N)c1C ZINC000408636828 572293821 /nfs/dbraw/zinc/29/38/21/572293821.db2.gz CXQGMQSKTGDUJH-UHFFFAOYSA-N 0 0 512.617 4.073 40 30 KIEBRN CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccc(OC)c(OC)c3)n2CC)c(C#N)c1C ZINC000408637705 572294550 /nfs/dbraw/zinc/29/45/50/572294550.db2.gz NKLGMDSFLOGTKD-UHFFFAOYSA-N 0 0 529.644 4.055 40 30 KIEBRN CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(NC(C)=O)cc3)n2CC)c(C#N)c1C ZINC000408639182 572295639 /nfs/dbraw/zinc/29/56/39/572295639.db2.gz WBAQTXFJSOHJQK-UHFFFAOYSA-N 0 0 512.617 4.073 40 30 KIEBRN Cc1ccc(Nc2nc(NN=Cc3ccccc3Cl)nc(N3CCOCC3)n2)c(Br)c1 ZINC000408720840 1064273334 /nfs/dbraw/zinc/27/33/34/1064273334.db2.gz FJTKTEXCFUFQGR-ZMOGYAJESA-N 0 0 502.804 4.044 40 30 KIEBRN CN(C)c1nc(N=NCc2cc(Br)cc(I)c2O)nc(Nc2ccc(F)cc2)n1 ZINC000408720852 1064272446 /nfs/dbraw/zinc/27/24/46/1064272446.db2.gz FXBFWCAXLUWPJF-LSFURLLWSA-N 0 0 572.180 4.339 40 30 KIEBRN COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc(OCc5ccccc5)cc4)c(=O)n32)cc1 ZINC000408730123 1064273095 /nfs/dbraw/zinc/27/30/95/1064273095.db2.gz NPIDGATUISLNRS-XQNWCSQWSA-N 0 0 510.615 4.412 40 30 KIEBRN COc1c(I)cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1I ZINC000408732576 1064272431 /nfs/dbraw/zinc/27/24/31/1064272431.db2.gz RZLKCQXKEFYZHD-GZIVZEMBSA-N 0 0 591.212 4.437 40 30 KIEBRN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1OCc1ccccc1 ZINC000408762423 1064272700 /nfs/dbraw/zinc/27/27/00/1064272700.db2.gz KHCHRJXOUJZAJC-ZVHZXABRSA-N 0 0 536.391 4.500 40 30 KIEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000408768967 1064290419 /nfs/dbraw/zinc/29/04/19/1064290419.db2.gz KPIWCEITDKGBGP-QJWUKVPRSA-N 0 0 677.371 4.243 40 30 KIEBRN C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)c1 ZINC000408769960 1064290765 /nfs/dbraw/zinc/29/07/65/1064290765.db2.gz RDUZITZGFUNMKE-PLQXQRLBSA-N 0 0 599.503 4.143 40 30 KIEBRN C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)c1 ZINC000408769961 1064289671 /nfs/dbraw/zinc/28/96/71/1064289671.db2.gz RDUZITZGFUNMKE-VVNKCDPRSA-N 0 0 599.503 4.143 40 30 KIEBRN C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1 ZINC000408770036 1064290062 /nfs/dbraw/zinc/29/00/62/1064290062.db2.gz RYLHUWHZOQRMTJ-OXWVMCNISA-N 0 0 537.641 4.447 40 30 KIEBRN C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1Br ZINC000408770186 1064290321 /nfs/dbraw/zinc/29/03/21/1064290321.db2.gz UJZUTOFMBNLUPE-VPVLBGOXSA-N 0 0 676.383 4.353 40 30 KIEBRN C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1cc(OC)c(OC)cc1Br)C(C(=O)OCC)=C(C)N=2 ZINC000408770232 1064290086 /nfs/dbraw/zinc/29/00/86/1064290086.db2.gz UYPCHVBQLQHMJE-VPVLBGOXSA-N 0 0 631.932 4.243 40 30 KIEBRN C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000408770328 1064290008 /nfs/dbraw/zinc/29/00/08/1064290008.db2.gz WHNCHFVWAVRSBV-UTWPHBJQSA-N 0 0 706.409 4.361 40 30 KIEBRN C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000408770329 1064290353 /nfs/dbraw/zinc/29/03/53/1064290353.db2.gz WHNCHFVWAVRSBV-VPVLBGOXSA-N 0 0 706.409 4.361 40 30 KIEBRN C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000408770582 1064289711 /nfs/dbraw/zinc/28/97/11/1064289711.db2.gz ZEZKJICJCFHJCF-CNSVBDKNSA-N 0 0 531.055 4.087 40 30 KIEBRN CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC#N ZINC000408777015 1064290938 /nfs/dbraw/zinc/29/09/38/1064290938.db2.gz TXBMXXDRXYEISA-LAUBZIAYSA-N 0 0 580.666 4.184 40 30 KIEBRN COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(I)c(OCC#N)c(OC)c4)c(=O)n32)c1 ZINC000408780691 1064292126 /nfs/dbraw/zinc/29/21/26/1064292126.db2.gz IEQCDKQPURVVAT-ZGOFBEGVSA-N 0 0 692.535 4.398 40 30 KIEBRN C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OCC ZINC000408784041 1064291322 /nfs/dbraw/zinc/29/13/22/1064291322.db2.gz RXFNAYYZOYIGHT-WWWKDLBZSA-N 0 0 579.678 4.293 40 30 KIEBRN C#CCOc1ccc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1I ZINC000408787594 1064292455 /nfs/dbraw/zinc/29/24/55/1064292455.db2.gz CJKOUXSVKJGSAO-FQEVSTJZSA-N 0 0 511.315 4.045 40 30 KIEBRN C#CCOc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1I ZINC000408787595 1064291519 /nfs/dbraw/zinc/29/15/19/1064291519.db2.gz CJKOUXSVKJGSAO-HXUWFJFHSA-N 0 0 511.315 4.045 40 30 KIEBRN CCOc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1I ZINC000408789386 1064291616 /nfs/dbraw/zinc/29/16/16/1064291616.db2.gz PLNXLNCIHGDSAN-LJQANCHMSA-N 0 0 501.320 4.431 40 30 KIEBRN CCOc1c(I)cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC ZINC000408794576 1064291918 /nfs/dbraw/zinc/29/19/18/1064291918.db2.gz IYWCSIVDPHZNNS-LJQANCHMSA-N 0 0 531.346 4.440 40 30 KIEBRN COC(=O)COc1c(I)cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1I ZINC000408794899 1064273298 /nfs/dbraw/zinc/27/32/98/1064273298.db2.gz KKYFSUXQWNZWEZ-LJQANCHMSA-N 0 0 671.225 4.189 40 30 KIEBRN CCOC(=O)COc1c(Br)cc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC ZINC000408794990 1064272675 /nfs/dbraw/zinc/27/26/75/1064272675.db2.gz JUECPJRTBGGTHX-NRFANRHFSA-N 0 0 542.382 4.141 40 30 KIEBRN CCOC(=O)COc1c(Br)cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC ZINC000408794996 1064292469 /nfs/dbraw/zinc/29/24/69/1064292469.db2.gz JUECPJRTBGGTHX-OAQYLSRUSA-N 0 0 542.382 4.141 40 30 KIEBRN CCOC(=O)COc1ccc(Br)cc1[C@@H]1C2=C(NC(C)=C1C(=O)OC)c1ccccc1C2=O ZINC000408795434 1064291834 /nfs/dbraw/zinc/29/18/34/1064291834.db2.gz LUCBBFBTBONXMN-NRFANRHFSA-N 0 0 512.356 4.132 40 30 KIEBRN CCOC(=O)COc1cc(Br)c([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC ZINC000408796737 1064292011 /nfs/dbraw/zinc/29/20/11/1064292011.db2.gz PSVDDTMSTBWFAN-QFIPXVFZSA-N 0 0 542.382 4.141 40 30 KIEBRN CCOc1cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc(I)c1O ZINC000408799351 1064292537 /nfs/dbraw/zinc/29/25/37/1064292537.db2.gz YRVNVNNLFPQXEM-GOSISDBHSA-N 0 0 517.319 4.137 40 30 KIEBRN C#CCOc1c(Br)cc([C@H]([C@@H]2C(=O)CC(C)(C)C[C@H]2O)[C@@H]2C(=O)CC(C)(C)C[C@@H]2O)cc1OC ZINC000408811872 1064272719 /nfs/dbraw/zinc/27/27/19/1064272719.db2.gz MELMOEUSPQJYRJ-IHDINZNASA-N 0 0 535.475 4.286 40 30 KIEBRN C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC ZINC000408826088 1064272581 /nfs/dbraw/zinc/27/25/81/1064272581.db2.gz BNDWENYITBCYSH-VZIOXZNFSA-N 0 0 648.906 4.077 40 30 KIEBRN C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-] ZINC000408826381 1064272596 /nfs/dbraw/zinc/27/25/96/1064272596.db2.gz CBOHRRSGLRKSBP-CVGPFBNFSA-N 0 0 598.475 4.342 40 30 KIEBRN C#CCOc1c(I)cc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2 ZINC000408829790 1064273069 /nfs/dbraw/zinc/27/30/69/1064273069.db2.gz NGMCJAGTJSWXCG-VZIOXZNFSA-N 0 0 677.358 4.486 40 30 KIEBRN C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)c(Br)c4)c(=O)n32)cc1 ZINC000408850661 195488583 /nfs/dbraw/zinc/48/85/83/195488583.db2.gz CGPYWMBBEWNKEO-DLBLZJNESA-N 0 0 569.477 4.134 40 30 KIEBRN C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OS(=O)(=O)c5ccc(C)c([N+](=O)[O-])c5)cc4)c(=O)n32)cc1 ZINC000408851292 195490239 /nfs/dbraw/zinc/49/02/39/195490239.db2.gz AYJZMPJKUMLMIW-JLKMOJGBSA-N 0 0 675.741 4.347 40 30 KIEBRN C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)cc(I)c4OC(C)=O)c(=O)n32)cc1 ZINC000408851807 195491370 /nfs/dbraw/zinc/49/13/70/195491370.db2.gz GIDMZOAZPWALME-RWTNITNYSA-N 0 0 770.383 4.498 40 30 KIEBRN C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC(=O)c5cccc([N+](=O)[O-])c5)cc4)c(=O)n32)cc1 ZINC000408852909 195494149 /nfs/dbraw/zinc/49/41/49/195494149.db2.gz OIODCLMWKKMNPF-HDFSHUSISA-N 0 0 625.659 4.491 40 30 KIEBRN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1OC(=O)c1ccccc1 ZINC000408881962 1064274251 /nfs/dbraw/zinc/27/42/51/1064274251.db2.gz NDJOWINRHUSWHN-ZVHZXABRSA-N 0 0 550.374 4.140 40 30 KIEBRN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C(=O)NC1=S ZINC000408902428 1064273817 /nfs/dbraw/zinc/27/38/17/1064273817.db2.gz NLYJLZRVVPEUAS-LICLKQGHSA-N 0 0 501.948 4.039 40 30 KIEBRN C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(F)cc3)c(I)c2)C(=O)NC1=S ZINC000408902585 1064274454 /nfs/dbraw/zinc/27/44/54/1064274454.db2.gz KORZEPKLRAXQPE-OVCLIPMQSA-N 0 0 648.235 4.427 40 30 KIEBRN CCN1C(=O)/C(=C\c2cc(I)c(O)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408905694 1064274026 /nfs/dbraw/zinc/27/40/26/1064274026.db2.gz CLZUWRCQNMXVEI-ZRXYRDEMSA-N 0 0 538.363 4.416 40 30 KIEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccc(C#N)cc3)c(=O)n2[C@@H]1c1ccccc1OC ZINC000408920509 1064274410 /nfs/dbraw/zinc/27/44/10/1064274410.db2.gz JMIFDOYDSQNLRM-USDTVRPUSA-N 0 0 565.651 4.258 40 30 KIEBRN C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1Br ZINC000408935119 1064273976 /nfs/dbraw/zinc/27/39/76/1064273976.db2.gz MPBKTYWEXLRRNK-RVEICJNFSA-N 0 0 599.503 4.143 40 30 KIEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OCc2ccccc2Cl)c(OC)c1 ZINC000408937869 1064274150 /nfs/dbraw/zinc/27/41/50/1064274150.db2.gz ABVRYBWNXFKZPP-UVTRAYBSSA-N 0 0 639.105 4.448 40 30 KIEBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408938217 1064274336 /nfs/dbraw/zinc/27/43/36/1064274336.db2.gz KZZANCKYTQZCNP-LWUPDDLQSA-N 0 0 552.052 4.141 40 30 KIEBRN CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OC)c4OCC#N)c(=O)n32)cc1 ZINC000408938804 1064274285 /nfs/dbraw/zinc/27/42/85/1064274285.db2.gz AFWYMGDCGVAABQ-RBRLEXCSSA-N 0 0 580.666 4.184 40 30 KIEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc(C)n(-c2ccc(Cl)cc2)c1C ZINC000408939032 1064274348 /nfs/dbraw/zinc/27/43/48/1064274348.db2.gz AXOBIMPNWOBMHR-OIRHUVTHSA-N 0 0 596.084 4.268 40 30 KIEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408940108 1064274443 /nfs/dbraw/zinc/27/44/43/1064274443.db2.gz BRLBPTXSQDAZDI-RBUGYMAESA-N 0 0 698.527 4.457 40 30 KIEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(Br)c(OCc2ccccc2C#N)c(OC)c1 ZINC000408940879 1064274111 /nfs/dbraw/zinc/27/41/11/1064274111.db2.gz CMHXCUZTONBYMG-FNTKOXOASA-N 0 0 708.566 4.429 40 30 KIEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc(Br)c(OCc2ccccc2C#N)c(OC)c1 ZINC000408940884 1064274272 /nfs/dbraw/zinc/27/42/72/1064274272.db2.gz CMHXCUZTONBYMG-OCAWQVEHSA-N 0 0 708.566 4.429 40 30 KIEBRN CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC#N)c(Cl)c4)c(=O)n32)cc1OCC ZINC000408942400 1064274479 /nfs/dbraw/zinc/27/44/79/1064274479.db2.gz XRHWDXXGRLKORG-HIFDDZRDSA-N 0 0 588.469 4.025 40 30 KIEBRN CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cccc(OCc5ccccc5C#N)c4)c(=O)n32)cc1OCC ZINC000408946756 1064274383 /nfs/dbraw/zinc/27/43/83/1064274383.db2.gz PRWRXQBKJKJUFF-BCQKFBGJSA-N 0 0 595.677 4.266 40 30 KIEBRN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OCc2cccc(Cl)c2)c(OC)c1 ZINC000408949691 1064274672 /nfs/dbraw/zinc/27/46/72/1064274672.db2.gz LSPUSZPGNLXNOE-KGQXXAMVSA-N 0 0 639.105 4.448 40 30 KIEBRN C=CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1cc(Cl)ccc1OC)C(C(=O)OC)=C(C)N=2 ZINC000408950915 1064274640 /nfs/dbraw/zinc/27/46/40/1064274640.db2.gz ULKMLXAFQLRRAG-VVOOWDFBSA-N 0 0 589.895 4.398 40 30 KIEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(OCc2ccc(C)cc2)cc1 ZINC000408953657 1064273931 /nfs/dbraw/zinc/27/39/31/1064273931.db2.gz OVVLPYMLIZIHJF-JDLHPZNBSA-N 0 0 588.661 4.095 40 30 KIEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(I)c(OCC(=O)OC)c(OC)c3)S2)cc1 ZINC000408953932 1064274063 /nfs/dbraw/zinc/27/40/63/1064274063.db2.gz QRQKAIHAJDFUAC-WOJGMQOQSA-N 0 0 568.389 4.142 40 30 KIEBRN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cn(Cc2ccccc2F)c2ccccc12 ZINC000408958503 1064274015 /nfs/dbraw/zinc/27/40/15/1064274015.db2.gz WBHLMEOLQYNZKY-NGKRXKQJSA-N 0 0 615.662 4.349 40 30 KIEBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409033600 1064274429 /nfs/dbraw/zinc/27/44/29/1064274429.db2.gz MHSHFAVUPSCXNK-HRIDGTDGSA-N 0 0 584.698 4.381 40 30 KIEBRN COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc(Br)c1O ZINC000409049637 195496738 /nfs/dbraw/zinc/49/67/38/195496738.db2.gz XLHSDYVVHKEFTP-RDJAHTEYSA-N 0 0 503.352 4.389 40 30 KIEBRN CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cn(CC#N)c5ccccc45)c(=O)n32)cc1 ZINC000409050304 195499038 /nfs/dbraw/zinc/49/90/38/195499038.db2.gz UENULIQOUNSVGV-QPJBPQEWSA-N 0 0 540.645 4.064 40 30 KIEBRN CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cn(CC#N)c5ccccc45)c(=O)n32)cc1 ZINC000409050305 195499303 /nfs/dbraw/zinc/49/93/03/195499303.db2.gz UENULIQOUNSVGV-QTTRZTASSA-N 0 0 540.645 4.064 40 30 KIEBRN 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