smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1c([O-])c(C=CC=C2CCCC(C=CC=C3C(=O)N(CC)C(=S)N(CC)C3=O)=C2c2ccccc2)c(=O)n(CC)c1=S ZINC000685944750 1070945681 /nfs/dbraw/zinc/94/56/81/1070945681.db2.gz UXWUMXURJZWAEL-ZPOAUVDRSA-N -1 3 630.836 6.180 50 10 KKCAHM CCn1c([O-])c(C=C/C=C2\CCCC(C=CC=C3C(=O)N(CC)C(=S)N(CC)C3=O)=C2c2ccccc2)c(=O)n(CC)c1=S ZINC000685944750 1070945686 /nfs/dbraw/zinc/94/56/86/1070945686.db2.gz UXWUMXURJZWAEL-ZPOAUVDRSA-N -1 3 630.836 6.180 50 10 KKCAHM O=C(COc1ccc(Cl)cc1Cl)[N-]N1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S ZINC000001002907 551595675 /nfs/dbraw/zinc/59/56/75/551595675.db2.gz JWBPBLZIJJRVED-VIZOYTHASA-N -1 3 518.241 5.067 50 10 KKCAHM CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccc(Cl)cc1Cl)N1CCC(C(=O)OCC)CC1)c([O-])c1ccccc21 ZINC000002667844 552151998 /nfs/dbraw/zinc/15/19/98/552151998.db2.gz WGSDICMILORQNB-HHHXNRCGSA-N -1 3 584.496 7.448 50 10 KKCAHM O=C([N-]N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S)c1ccccc1Cl ZINC000002688152 552157128 /nfs/dbraw/zinc/15/71/28/552157128.db2.gz ALCNVCAAOCBPRA-MOSHPQCFSA-N -1 3 523.064 5.800 50 10 KKCAHM Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc1 ZINC000002688157 552157130 /nfs/dbraw/zinc/15/71/30/552157130.db2.gz OLKPQXWRQSRZOH-HAHDFKILSA-N -1 3 531.062 6.047 50 10 KKCAHM COC(=O)c1ccc([C@@]2(C)Nc3ccc(S(=O)(=O)[N-]c4c(C)cccc4C)cc3[C@@H]3C=CC[C@H]32)cc1 ZINC000003991826 552425154 /nfs/dbraw/zinc/42/51/54/552425154.db2.gz FQVACMDQHWMCRC-ZLZBJJAKSA-N -1 3 502.636 5.891 50 10 KKCAHM CCCCc1ccc(Nc2ccc(Nc3ccc(CCCC)cc3)c3c2C(=O)c2c([O-])ccc(O)c2C3=O)cc1 ZINC000004044213 552430524 /nfs/dbraw/zinc/43/05/24/552430524.db2.gz KTEFLEFPDDQMCB-UHFFFAOYSA-N -1 3 534.656 8.046 50 10 KKCAHM COc1cc([C@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2[O-])c(Br)cc1OC(C)=O ZINC000006196784 552568868 /nfs/dbraw/zinc/56/88/68/552568868.db2.gz GOGFVVHDZWOFKL-QFIPXVFZSA-N -1 3 528.790 5.887 50 10 KKCAHM O=S(=O)([N-]c1cccc2ccccc21)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2 ZINC000008454103 553067566 /nfs/dbraw/zinc/06/75/66/553067566.db2.gz JCQQXKPXIBFDRH-TYPXCFOJSA-N -1 3 531.475 7.230 50 10 KKCAHM CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(I)cc(C)c2[O-])N3)C1 ZINC000008920433 553189214 /nfs/dbraw/zinc/18/92/14/553189214.db2.gz NPMHNUBOKNYWFN-CWTRNNRKSA-N -1 3 510.441 6.337 50 10 KKCAHM CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(I)cc(C)c2[O-])N3)C1 ZINC000008920436 553189252 /nfs/dbraw/zinc/18/92/52/553189252.db2.gz NPMHNUBOKNYWFN-HXPMCKFVSA-N -1 3 510.441 6.337 50 10 KKCAHM CCOC(=O)c1oc2c(ccc([O-])c2CN2CCCC[C@@H]2C)c(=O)c1-c1ccc(Br)cc1 ZINC000009075274 553207331 /nfs/dbraw/zinc/20/73/31/553207331.db2.gz AFRLFAAMHQLWRN-HNNXBMFYSA-N -1 3 500.389 5.479 50 10 KKCAHM O=C(NC(=S)[N-]c1ccc(Br)cc1C(=O)c1ccccc1)c1cc(Cl)sc1Cl ZINC000011852718 553345494 /nfs/dbraw/zinc/34/54/94/553345494.db2.gz CEOLCTGNHFUNFK-UHFFFAOYSA-N -1 3 514.253 6.175 50 10 KKCAHM COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2O)c2ccc(Cl)cc2Cl)c1[O-] ZINC000012372136 553360659 /nfs/dbraw/zinc/36/06/59/553360659.db2.gz DBKKZSJTYUPBDA-UHFFFAOYSA-N -1 3 501.409 5.898 50 10 KKCAHM COc1ccc(Br)cc1[C@H]1N=C(c2ccc3c(c2)OCO3)C[C@@H](c2cc(Cl)ccc2[O-])N1 ZINC000013831091 553492884 /nfs/dbraw/zinc/49/28/84/553492884.db2.gz AWPVJENCARCDPF-CYFREDJKSA-N -1 3 515.791 5.768 50 10 KKCAHM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(Cl)c(CN2C(=O)c3ccccc3C2=O)c1 ZINC000016160734 553555595 /nfs/dbraw/zinc/55/55/95/553555595.db2.gz PCCWXYZUZYFEQB-XKZIYDEJSA-N -1 3 505.361 5.508 50 10 KKCAHM COc1cc([C@@H](c2cc(Cl)c3cccnc3c2[O-])N2CCN(c3ccccc3)CC2)cc(OC)c1OC ZINC000019902800 553632818 /nfs/dbraw/zinc/63/28/18/553632818.db2.gz YDEISYFAMGRJDK-MHZLTWQESA-N -1 3 520.029 5.531 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc(Br)cc2)=N[C@H](c2ccccc2F)N1 ZINC000020763905 553696448 /nfs/dbraw/zinc/69/64/48/553696448.db2.gz MBKVWAPSQVSDRB-IRLDBZIGSA-N -1 3 504.197 6.279 50 10 KKCAHM [O-]c1ccc(Cl)cc1[C@@H]1CC(c2cccc(Br)c2)=N[C@@H](c2ccc(Cl)cc2Cl)N1 ZINC000020764752 553696721 /nfs/dbraw/zinc/69/67/21/553696721.db2.gz NMUNCMRMEQVZEP-RBBKRZOGSA-N -1 3 510.646 7.337 50 10 KKCAHM [O-]c1ccc(Cl)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2cc(Br)ccc2F)N1 ZINC000020764839 553697021 /nfs/dbraw/zinc/69/70/21/553697021.db2.gz REUYQEFEHSCAHT-WMZHIEFXSA-N -1 3 503.755 5.898 50 10 KKCAHM COc1ccc(Br)cc1[C@H]1N=C(c2ccc3c(c2)OCO3)C[C@@H](c2cc(Br)ccc2[O-])N1 ZINC000053364120 554346691 /nfs/dbraw/zinc/34/66/91/554346691.db2.gz OHJZBWPCQYHKJM-CYFREDJKSA-N -1 3 560.242 5.877 50 10 KKCAHM CCc1ccc(C2=N[C@H](c3ccc(F)c(Br)c3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364363 554346933 /nfs/dbraw/zinc/34/69/33/554346933.db2.gz XBTOEHPNJCAMMY-UPVQGACJSA-N -1 3 532.251 6.841 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2cccc(Br)c2)=N[C@H](c2ccc(F)c(Br)c2)N1 ZINC000053364519 554346972 /nfs/dbraw/zinc/34/69/72/554346972.db2.gz ILURMRDPEDIQAK-IRLDBZIGSA-N -1 3 583.093 7.041 50 10 KKCAHM CCc1ccc(C2=N[C@@H](c3ccc(Cl)cc3Cl)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364338 554347020 /nfs/dbraw/zinc/34/70/20/554347020.db2.gz QJKBWCLVOQPNDN-ISKFKSNPSA-N -1 3 504.255 7.246 50 10 KKCAHM CCc1ccc(C2=N[C@H](c3ccc(OC)c(Br)c3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364768 554347297 /nfs/dbraw/zinc/34/72/97/554347297.db2.gz YEXOXMYBKKNEMF-RDGATRHJSA-N -1 3 544.287 6.711 50 10 KKCAHM Cc1[n-]n(-c2ccccc2)c(=S)c1C=Nc1c(Br)cc(Br)cc1Br ZINC000100370453 554356176 /nfs/dbraw/zinc/35/61/76/554356176.db2.gz SORNSTKZKQJTIW-UKTHLTGXSA-N -1 3 530.083 6.493 50 10 KKCAHM Cc1ccc(C2=N[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000063732059 554510410 /nfs/dbraw/zinc/51/04/10/554510410.db2.gz VQCNFYVWJGVIRN-NFBKMPQASA-N -1 3 500.780 6.247 50 10 KKCAHM CCOc1ccccc1NC1=Nc2ccccc2N2C1=Nc1c(c(C)nn1-c1ccccc1)[C@H]2c1cc(Br)ccc1[O-] ZINC000102458905 554935067 /nfs/dbraw/zinc/93/50/67/554935067.db2.gz QAKLFSUIUDGMKT-SSEXGKCCSA-N -1 3 619.523 7.843 50 10 KKCAHM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cccc2c(NC=C3C(=O)N(c4ccc(C)c(C)c4)N=C3C)cccc12 ZINC000106154418 571411448 /nfs/dbraw/zinc/41/14/48/571411448.db2.gz RNDSIJCWXQVCQW-QXLZFTBOSA-N -1 3 582.708 7.510 50 10 KKCAHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc(OC3CSC3)c1)N2 ZINC000111478803 571433315 /nfs/dbraw/zinc/43/33/15/571433315.db2.gz YCUQMZCGZGWQBP-BEYSDYMESA-N -1 3 518.704 6.425 50 10 KKCAHM COC(=O)C[C@H](c1ccc(-c2nc3ccccc3s2)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253401410 572285282 /nfs/dbraw/zinc/28/52/82/572285282.db2.gz FPDYZLVMJBIEPO-HSZRJFAPSA-N -1 3 601.681 5.241 50 10 KKCAHM O=C1c2cccc(N3CCN(Cc4cc(Cl)ccc4[O-])CC3)c2C(=O)N1Cc1nc(-c2ccccc2)cs1 ZINC000012042017 1071236254 /nfs/dbraw/zinc/23/62/54/1071236254.db2.gz JEARDWJXAMLZJK-UHFFFAOYSA-N -1 3 545.064 5.288 50 10 KKCAHM O=c1c2ccc([O-])c(CN3CCCCCC3)c2oc(C(F)(F)F)c1Oc1ccccc1Br ZINC000001782015 551698323 /nfs/dbraw/zinc/69/83/23/551698323.db2.gz UJMCMOPBTJKYJL-UHFFFAOYSA-N -1 3 512.322 6.448 50 10 biogenic KKCAHM CCOC(=O)c1oc2c(cc(CC)c([O-])c2CN2CCCC(C)(C)C2)c(=O)c1-c1nc2ccccc2s1 ZINC000001791629 551701752 /nfs/dbraw/zinc/70/17/52/551701752.db2.gz DVDWQAYAVIFKGO-UHFFFAOYSA-N -1 3 520.651 6.136 50 10 KKCAHM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc1 ZINC000002688164 552157363 /nfs/dbraw/zinc/15/73/63/552157363.db2.gz AOVNXQWQNCNTTG-JLPGSUDCSA-N -1 3 561.088 6.138 50 10 KKCAHM CC[C@@H]1CCCCN1Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc21 ZINC000003958520 552423943 /nfs/dbraw/zinc/42/39/43/552423943.db2.gz BOUQARGBDDYTSO-CQSZACIVSA-N -1 3 526.349 6.837 50 10 KKCAHM O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Br)N2 ZINC000003991831 552425207 /nfs/dbraw/zinc/42/52/07/552425207.db2.gz HSOZMTASDNSERI-YDIMBITNSA-N -1 3 549.412 7.095 50 10 KKCAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C3=C(N4CCOCC4)/C(=C/c4ccccc4)CC3)c2)cc1 ZINC000006166128 552556421 /nfs/dbraw/zinc/55/64/21/552556421.db2.gz IOMAJOLHFNNNII-FCDQGJHFSA-N -1 3 502.636 5.422 50 10 KKCAHM [O-]c1c(O)cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc1Br ZINC000008452815 553064693 /nfs/dbraw/zinc/06/46/93/553064693.db2.gz OCXCONSKFYBXBT-OAQYLSRUSA-N -1 3 543.830 6.161 50 10 KKCAHM O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2 ZINC000008454099 553067633 /nfs/dbraw/zinc/06/76/33/553067633.db2.gz HSOZMTASDNSERI-GLDPYIMESA-N -1 3 549.412 7.095 50 10 KKCAHM CCOC(=O)c1oc2c(cc(CC)c([O-])c2CN2CCCC[C@@H]2C)c(=O)c1-c1ccc2c(c1)OCCO2 ZINC000009075551 553207337 /nfs/dbraw/zinc/20/73/37/553207337.db2.gz VESOEZFVHBRFHI-KRWDZBQOSA-N -1 3 507.583 5.050 50 10 KKCAHM CCC(=Nc1ccccc1C)c1c(CSc2ccc(Cl)cc2)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000009635916 553292147 /nfs/dbraw/zinc/29/21/47/553292147.db2.gz XMPXGJUMMFPQCH-LKUDQCMESA-N -1 3 519.095 7.529 50 10 KKCAHM COc1ccc(-c2coc3c(CN4CCC[C@@H](C)C4)c([O-])c(C[N@@H+]4CCC[C@@H](C)C4)c([O-])c3c2=O)cc1 ZINC000011867941 553348039 /nfs/dbraw/zinc/34/80/39/553348039.db2.gz IYQRVYVIOCGQIP-WOJBJXKFSA-N -1 3 506.643 5.344 50 10 biogenic KKCAHM COc1ccc(-c2coc3c(CN4CCC[C@@H](C)C4)c([O-])c(C[N@H+]4CCC[C@@H](C)C4)c([O-])c3c2=O)cc1 ZINC000011867941 553348042 /nfs/dbraw/zinc/34/80/42/553348042.db2.gz IYQRVYVIOCGQIP-WOJBJXKFSA-N -1 3 506.643 5.344 50 10 biogenic KKCAHM CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c([O-])c(CN3CCCCC3)c21 ZINC000015023783 553527106 /nfs/dbraw/zinc/52/71/06/553527106.db2.gz NPINBQPANGKBQR-UHFFFAOYSA-N -1 3 517.489 6.101 50 10 KKCAHM [O-]c1ccc(Cl)cc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2ccc(F)c(Br)c2)N1 ZINC000084540923 553677734 /nfs/dbraw/zinc/67/77/34/553677734.db2.gz PWHOGYMLSRBVHI-AUSIDOKSSA-N -1 3 503.755 5.898 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc(Cl)cc2)=N[C@H](c2ccc(Cl)cc2Cl)N1 ZINC000020763984 553696454 /nfs/dbraw/zinc/69/64/54/553696454.db2.gz XYNLEGAGJDARFC-UNMCSNQZSA-N -1 3 510.646 7.337 50 10 KKCAHM CCOc1ccc(C2=N[C@@H](c3cc(Br)ccc3F)N[C@@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000020764854 553697029 /nfs/dbraw/zinc/69/70/29/553697029.db2.gz VPOFWIDKIBXCCK-ISKFKSNPSA-N -1 3 503.799 6.568 50 10 KKCAHM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(-c2ccc(NC=C3C(=O)N(c4ccc(Cl)cc4)N=C3C)cc2)cc1 ZINC000097944386 553769390 /nfs/dbraw/zinc/76/93/90/553769390.db2.gz DUJNKKCBSYNHCW-CDSIFPFTSA-N -1 3 621.528 8.097 50 10 KKCAHM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(-c2ccc(NC=C3C(=O)N(c4ccc(C)c(C)c4)N=C3C)cc2)cc1 ZINC000100040980 554192202 /nfs/dbraw/zinc/19/22/02/554192202.db2.gz FFKCYSJTRDXDSM-FHNKLNMBSA-N -1 3 608.746 8.024 50 10 KKCAHM CCOC(=O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3cc(Br)c([O-])c(OCC)c3)C2=O)cc1 ZINC000100165268 554236544 /nfs/dbraw/zinc/23/65/44/554236544.db2.gz FGNNRNPHUUBQSR-DHDCSXOGSA-N -1 3 527.293 5.079 50 10 KKCAHM O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1Cl)N2 ZINC000043765354 554300046 /nfs/dbraw/zinc/30/00/46/554300046.db2.gz OLLWYMQKAZZLOQ-IMWIBFENSA-N -1 3 504.961 6.986 50 10 KKCAHM CCc1ccc(C2=N[C@H](c3cccc(Br)c3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053363594 554345908 /nfs/dbraw/zinc/34/59/08/554345908.db2.gz KVDFKHAYNIFAND-UPVQGACJSA-N -1 3 514.261 6.702 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc(Br)cc2)=N[C@H](c2ccc(Cl)cc2)N1 ZINC000053363885 554346223 /nfs/dbraw/zinc/34/62/23/554346223.db2.gz XZGKMKKOHIAXJV-UNMCSNQZSA-N -1 3 520.652 6.793 50 10 KKCAHM CCOc1ccc(C2=N[C@@H](c3cc(Br)ccc3F)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364367 554347051 /nfs/dbraw/zinc/34/70/51/554347051.db2.gz QDXLKNSAXGIUBW-LADGPHEKSA-N -1 3 548.250 6.678 50 10 KKCAHM COc1ccc([C@H]2N=C(c3ccc(C)cc3)C[C@H](c3cc(Br)ccc3[O-])N2)cc1Br ZINC000053364781 554347276 /nfs/dbraw/zinc/34/72/76/554347276.db2.gz KBKYQNCKFHWGJE-QPPBQGQZSA-N -1 3 530.260 6.457 50 10 KKCAHM COc1ccc(Br)cc1[C@@H]1Nc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2[C@@H]2C=CC[C@H]21 ZINC000059646024 554417264 /nfs/dbraw/zinc/41/72/64/554417264.db2.gz OJWQFJGKDAEJQT-IPVFLDMMSA-N -1 3 525.468 6.393 50 10 KKCAHM CCCCCCSc1nnc2c(n1)O[C@@H](c1cc(O)c([O-])c(Br)c1)N(C(C)=O)c1ccccc1-2 ZINC000101009347 554557163 /nfs/dbraw/zinc/55/71/63/554557163.db2.gz DPSSHZCULOBOGV-QHCPKHFHSA-N -1 3 545.459 5.829 50 10 KKCAHM CCCCCCSc1nnc2c(n1)O[C@H](c1cc(O)c([O-])c(Br)c1)N(C(C)=O)c1ccccc1-2 ZINC000101009349 554557174 /nfs/dbraw/zinc/55/71/74/554557174.db2.gz DPSSHZCULOBOGV-HSZRJFAPSA-N -1 3 545.459 5.829 50 10 KKCAHM CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2c([O-])c(OC)cc(Br)c2Br)N3)C1 ZINC000102092687 554878332 /nfs/dbraw/zinc/87/83/32/554878332.db2.gz QSHRMUPCNWTUNP-DGIBIBHMSA-N -1 3 558.336 6.957 50 10 KKCAHM CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2c([O-])c(OC)cc(Br)c2Br)N3)C1 ZINC000102092701 554878379 /nfs/dbraw/zinc/87/83/79/554878379.db2.gz QSHRMUPCNWTUNP-APBUJDDRSA-N -1 3 558.336 6.957 50 10 KKCAHM O=C1O[C@H](C(Cl)(Cl)Cl)c2c1c1c(c(O)c2[O-])O[C@@H](C(Cl)(Cl)Cl)O[C@H]1C(Cl)(Cl)Cl ZINC000104100445 571373902 /nfs/dbraw/zinc/37/39/02/571373902.db2.gz XGIHPIQVYWFJKG-QXFUBDJGSA-N -1 3 576.254 6.196 50 10 KKCAHM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2 ZINC000111440669 571432005 /nfs/dbraw/zinc/43/20/05/571432005.db2.gz XKISLGIZBXJDDO-GAKIBJFNSA-N -1 3 519.881 7.583 50 10 KKCAHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc(OC3CSC3)c1)N2 ZINC000111478807 571433341 /nfs/dbraw/zinc/43/33/41/571433341.db2.gz YCUQMZCGZGWQBP-ITLAICGJSA-N -1 3 518.704 6.425 50 10 KKCAHM COc1ccc2c(c1)N(CCCS(=O)(=O)[O-])/C(=C\C=C1/CCC(/C=C/c3sc4ccc(OC)cc4[n+]3CCCS(=O)(=O)[O-])=C1N(c1ccccc1)c1ccccc1)S2 ZINC000150339047 571457242 /nfs/dbraw/zinc/45/72/42/571457242.db2.gz VSHQROLZRRURRF-UHFFFAOYSA-O -1 3 859.106 9.041 50 10 KKCAHM CCCCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(Br)ccc2[O-])cc1 ZINC000150437060 571496645 /nfs/dbraw/zinc/49/66/45/571496645.db2.gz PVYJFICRGCBCIP-YTTGMZPUSA-N -1 3 631.578 8.787 50 10 KKCAHM CCOC(=O)c1oc2c(ccc([O-])c2CN2CCCC[C@H]2C)c(=O)c1-c1ccc(Br)cc1 ZINC000001463724 551679709 /nfs/dbraw/zinc/67/97/09/551679709.db2.gz AFRLFAAMHQLWRN-OAHLLOKOSA-N -1 3 500.389 5.479 50 10 KKCAHM CCCCN(C)Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc21 ZINC000001782074 551698511 /nfs/dbraw/zinc/69/85/11/551698511.db2.gz HDTYQMOLGCEFAX-UHFFFAOYSA-N -1 3 500.311 6.304 50 10 KKCAHM CCOC(=O)c1oc2c(cc(CC)c([O-])c2CN2[C@H](C)CCC[C@H]2C)c(=O)c1-c1nc2ccccc2s1 ZINC000001817567 551708175 /nfs/dbraw/zinc/70/81/75/551708175.db2.gz MEBZJBARKPZHQO-IAGOWNOFSA-N -1 3 520.651 6.277 50 10 KKCAHM O=S(=O)([N-]c1cccc2ccccc21)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Br)N2 ZINC000006038792 552520891 /nfs/dbraw/zinc/52/08/91/552520891.db2.gz JCQQXKPXIBFDRH-RZIGYZOXSA-N -1 3 531.475 7.230 50 10 KKCAHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(-c2ccc(NC=C3C(=O)N(c4ccc(C)cc4)N=C3C)cc2)cc1 ZINC000008435447 553030553 /nfs/dbraw/zinc/03/05/53/553030553.db2.gz YWKLQUQCPYAYQE-NRYMNODQSA-N -1 3 580.692 7.407 50 10 KKCAHM CCOC(=O)c1oc2c(cc(CC)c([O-])c2CN2[C@H](C)CCC[C@@H]2C)c(=O)c1-c1nc2ccccc2s1 ZINC000009216548 553221669 /nfs/dbraw/zinc/22/16/69/553221669.db2.gz MEBZJBARKPZHQO-CALCHBBNSA-N -1 3 520.651 6.277 50 10 KKCAHM [O-]c1ccc(Cl)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2ccc(F)c(Br)c2)N1 ZINC000013831096 553493038 /nfs/dbraw/zinc/49/30/38/553493038.db2.gz PWHOGYMLSRBVHI-WMZHIEFXSA-N -1 3 503.755 5.898 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc(Br)cc2)=N[C@@H](c2ccccc2F)N1 ZINC000020763897 553696324 /nfs/dbraw/zinc/69/63/24/553696324.db2.gz MBKVWAPSQVSDRB-IFMALSPDSA-N -1 3 504.197 6.279 50 10 KKCAHM COc1ccc(C2=N[C@@H](c3cc(Br)ccc3OC)N[C@@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000020764574 553696718 /nfs/dbraw/zinc/69/67/18/553696718.db2.gz BTIJGNUIDWJPPH-ZJSXRUAMSA-N -1 3 501.808 6.048 50 10 KKCAHM [O-]c1ccc(Cl)cc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2cc(Br)ccc2F)N1 ZINC000020764850 553697017 /nfs/dbraw/zinc/69/70/17/553697017.db2.gz REUYQEFEHSCAHT-XXBNENTESA-N -1 3 503.755 5.898 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2c(F)cccc2Cl)N1 ZINC000020765231 553697067 /nfs/dbraw/zinc/69/70/67/553697067.db2.gz KVYXHWZSCLDKNC-JPYJTQIMSA-N -1 3 503.755 5.898 50 10 KKCAHM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2 ZINC000033634330 553965478 /nfs/dbraw/zinc/96/54/78/553965478.db2.gz XKISLGIZBXJDDO-QJMRKGMQSA-N -1 3 519.881 7.583 50 10 KKCAHM CCCCCCc1ccc(C(=O)Nc2ccc([O-])c3c2C(=O)c2c(NC(=O)c4ccc(CCCCCC)cc4)ccc(O)c2C3=O)cc1 ZINC000098048375 554161532 /nfs/dbraw/zinc/16/15/32/554161532.db2.gz DWXVXBJEJRIVNP-UHFFFAOYSA-N -1 3 646.784 8.623 50 10 KKCAHM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(-c2ccc(NC=C3C(=O)N(c4ccc(Cl)cc4)N=C3C)cc2)cc1 ZINC000100040852 554192281 /nfs/dbraw/zinc/19/22/81/554192281.db2.gz DUJNKKCBSYNHCW-QXLZFTBOSA-N -1 3 621.528 8.097 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2ccc(Br)cc2)N1 ZINC000038141698 554264864 /nfs/dbraw/zinc/26/48/64/554264864.db2.gz KGFYWZORBYMPPZ-CVDCTZTESA-N -1 3 530.216 5.868 50 10 KKCAHM CCOc1ccc(C2=N[C@@H](c3ccc(Br)cc3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053363112 554345776 /nfs/dbraw/zinc/34/57/76/554345776.db2.gz CWQWMEPNDBDINV-ISKFKSNPSA-N -1 3 530.260 6.538 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc(Br)cc2)=N[C@@H](c2ccc(Cl)cc2)N1 ZINC000053363876 554346172 /nfs/dbraw/zinc/34/61/72/554346172.db2.gz XZGKMKKOHIAXJV-IFMALSPDSA-N -1 3 520.652 6.793 50 10 KKCAHM COc1ccc([C@H]2N=C(c3ccc4c(c3)OCO4)C[C@@H](c3cc(Br)ccc3[O-])N2)cc1Br ZINC000053364299 554346940 /nfs/dbraw/zinc/34/69/40/554346940.db2.gz PHKPRMVOAOGSBX-CYFREDJKSA-N -1 3 560.242 5.877 50 10 KKCAHM CCOc1ccc(C2=N[C@H](c3cc(Br)ccc3OC)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364319 554346968 /nfs/dbraw/zinc/34/69/68/554346968.db2.gz ASERXXSQARFFFL-DHLKQENFSA-N -1 3 560.286 6.547 50 10 KKCAHM CCOc1ccc(C2=N[C@H](c3cc(Br)ccc3F)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364373 554346984 /nfs/dbraw/zinc/34/69/84/554346984.db2.gz QDXLKNSAXGIUBW-UPVQGACJSA-N -1 3 548.250 6.678 50 10 KKCAHM COc1ccc([C@H]2N=C(c3ccc4c(c3)OCO4)C[C@H](c3cc(Br)ccc3[O-])N2)cc1Br ZINC000053364294 554347045 /nfs/dbraw/zinc/34/70/45/554347045.db2.gz PHKPRMVOAOGSBX-DVECYGJZSA-N -1 3 560.242 5.877 50 10 KKCAHM COc1ccc([C@@H]2N=C(c3ccc(C)cc3)C[C@@H](c3cc(Br)ccc3[O-])N2)cc1Br ZINC000053364779 554347281 /nfs/dbraw/zinc/34/72/81/554347281.db2.gz KBKYQNCKFHWGJE-XUZZJYLKSA-N -1 3 530.260 6.457 50 10 KKCAHM CCc1ccc(C2=N[C@H](c3ccc(OC)c(Br)c3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364771 554347372 /nfs/dbraw/zinc/34/73/72/554347372.db2.gz YEXOXMYBKKNEMF-DHLKQENFSA-N -1 3 544.287 6.711 50 10 KKCAHM Cc1nn(-c2ccccc2)c2c1[C@H](c1cc(Br)ccc1[O-])N1c3ccccc3N=C(Nc3cc(C)ccc3C)C1=N2 ZINC000102458133 554934832 /nfs/dbraw/zinc/93/48/32/554934832.db2.gz NUXSIQAITRUUKY-PMERELPUSA-N -1 3 603.524 8.061 50 10 KKCAHM Cc1nn(-c2ccccc2)c2c1[C@H](c1cc(Br)ccc1[O-])N1c3ccccc3N=C(Nc3cc(C)cc(C)c3)C1=N2 ZINC000102464251 554935500 /nfs/dbraw/zinc/93/55/00/554935500.db2.gz VXKPZCBAMFXVMB-PMERELPUSA-N -1 3 603.524 8.061 50 10 KKCAHM Cc1c(Cl)cccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1cc(Br)ccc1O ZINC000102746183 555038365 /nfs/dbraw/zinc/03/83/65/555038365.db2.gz SWMUVSSUYHLGER-YPAWHYETSA-N -1 3 513.775 5.168 50 10 KKCAHM Cc1c(Cl)cccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1cc(Br)ccc1O ZINC000102746180 555038395 /nfs/dbraw/zinc/03/83/95/555038395.db2.gz SWMUVSSUYHLGER-BHIFYINESA-N -1 3 513.775 5.168 50 10 KKCAHM Cc1c(Cl)cccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1cc(Br)ccc1O ZINC000230012912 572178475 /nfs/dbraw/zinc/17/84/75/572178475.db2.gz SWMUVSSUYHLGER-BHDDXSALSA-N -1 3 513.775 5.168 50 10 KKCAHM Cc1cc(C(=O)COC(=O)[C@H]([N-]S(=O)(=O)C=Cc2ccccc2)C(C)C)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000103059852 1071329527 /nfs/dbraw/zinc/32/95/27/1071329527.db2.gz CZGUSEPYUBFWCG-JKCKFMQZSA-N -1 3 562.610 5.454 50 10 KKCAHM COc1cc(C=C2C(=O)N(c3ccc(C)cc3)C(=S)N(c3ccc(C)cc3)C2=O)cc(Br)c1[O-] ZINC000000653758 551513182 /nfs/dbraw/zinc/51/31/82/551513182.db2.gz CRFFFNIOKKWYLE-UHFFFAOYSA-N -1 3 537.435 5.528 50 10 KKCAHM COc1ccc(Br)cc1[C@@H]1Nc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2[C@H]2C=CC[C@@H]21 ZINC000000653924 551513417 /nfs/dbraw/zinc/51/34/17/551513417.db2.gz OJWQFJGKDAEJQT-ISJBWFOZSA-N -1 3 525.468 6.393 50 10 KKCAHM Cc1cc(C(=O)[C@@H](C)Sc2nnc([N-]c3ccccc3F)s2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000002639747 552142328 /nfs/dbraw/zinc/14/23/28/552142328.db2.gz KTYFFIXRPHQCEA-OAHLLOKOSA-N -1 3 518.586 6.793 50 10 KKCAHM O=C1c2cc(I)ccc2N[C@H](c2c([O-])ccc3ccccc32)N1c1cccc(F)c1 ZINC000002747613 552174499 /nfs/dbraw/zinc/17/44/99/552174499.db2.gz ZQEWMXLHNWRNQU-QHCPKHFHSA-N -1 3 510.306 6.060 50 10 KKCAHM Cc1cc(C(=O)COC(=O)C[N-]S(=O)(=O)C=Cc2ccc(C)cc2)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000003329890 552358775 /nfs/dbraw/zinc/35/87/75/552358775.db2.gz DBEXVPBQJTXTDL-ZHACJKMWSA-N -1 3 535.449 5.026 50 10 KKCAHM CC[C@@H]1CCCCN1Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3Cl)c(C(F)(F)F)oc21 ZINC000004289891 552456474 /nfs/dbraw/zinc/45/64/74/552456474.db2.gz LROMKLJNYUXANC-CQSZACIVSA-N -1 3 500.344 7.256 50 10 KKCAHM COc1cc([C@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2[O-])cc(I)c1O ZINC000006395712 552582245 /nfs/dbraw/zinc/58/22/45/552582245.db2.gz FNDSXTCGEGQPCV-IBGZPJMESA-N -1 3 533.753 5.509 50 10 KKCAHM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2 ZINC000008454109 553067586 /nfs/dbraw/zinc/06/75/86/553067586.db2.gz PCPKKVMWYBGMHW-ATLLOTDBSA-N -1 3 529.887 7.038 50 10 KKCAHM Cc1nn(-c2ccccn2)c2c1[C@H](c1cc(Br)ccc1[O-])N1c3ccccc3NC(=O)C1=N2 ZINC000008741309 553132867 /nfs/dbraw/zinc/13/28/67/553132867.db2.gz BDUNSGMYADRGAQ-NRFANRHFSA-N -1 3 501.344 5.285 50 10 KKCAHM COc1ccc(-c2coc3c(CN4CCC[C@H](C)C4)c([O-])c(C[N@@H+]4CCC[C@@H](C)C4)c([O-])c3c2=O)cc1 ZINC000009034085 553201943 /nfs/dbraw/zinc/20/19/43/553201943.db2.gz IYQRVYVIOCGQIP-UXHICEINSA-N -1 3 506.643 5.344 50 10 biogenic KKCAHM COc1ccc(-c2coc3c(CN4CCC[C@H](C)C4)c([O-])c(C[N@H+]4CCC[C@@H](C)C4)c([O-])c3c2=O)cc1 ZINC000009034085 553201945 /nfs/dbraw/zinc/20/19/45/553201945.db2.gz IYQRVYVIOCGQIP-UXHICEINSA-N -1 3 506.643 5.344 50 10 biogenic KKCAHM CCOc1cc([C@@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2[O-])cc(Cl)c1OCc1ccccc1 ZINC000009601831 553287027 /nfs/dbraw/zinc/28/70/27/553287027.db2.gz PIUTYAGHINCVIT-MUUNZHRXSA-N -1 3 526.036 7.476 50 10 KKCAHM COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2O)c2cccc(Cl)c2Cl)c1[O-] ZINC000012372140 553360690 /nfs/dbraw/zinc/36/06/90/553360690.db2.gz UKPWJRYHJKVCSP-UHFFFAOYSA-N -1 3 501.409 5.898 50 10 KKCAHM CCOC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OCC)c2O)c2cccc(OC)c2OC)c1[O-] ZINC000012413789 553364708 /nfs/dbraw/zinc/36/47/08/553364708.db2.gz BCLNEDAXLNINEX-UHFFFAOYSA-N -1 3 520.625 5.388 50 10 KKCAHM COc1ccc(Br)cc1[C@H]1N=C(c2ccc3c(c2)OCO3)C[C@H](c2cc(Cl)ccc2[O-])N1 ZINC000013831089 553492955 /nfs/dbraw/zinc/49/29/55/553492955.db2.gz AWPVJENCARCDPF-DVECYGJZSA-N -1 3 515.791 5.768 50 10 KKCAHM COc1cccc([C@@H]2C[C@@H](c3cc(Br)ccc3[O-])N[C@@H](c3ccc(Br)cc3)N2)c1 ZINC000020133044 553592332 /nfs/dbraw/zinc/59/23/32/553592332.db2.gz XHGVQCPNPRRARP-FUDKSRODSA-N -1 3 518.249 5.990 50 10 KKCAHM Cc1oc2ccc([O-])c(CN3CCN(Cc4ccccc4)CC3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000019794048 553616911 /nfs/dbraw/zinc/61/69/11/553616911.db2.gz KWBQOGGOQFQZEE-UHFFFAOYSA-N -1 3 504.030 5.979 50 10 KKCAHM COc1ccc(C2=N[C@H](c3cc(Br)ccc3OC)N[C@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000020764584 553696714 /nfs/dbraw/zinc/69/67/14/553696714.db2.gz BTIJGNUIDWJPPH-URXFXBBRSA-N -1 3 501.808 6.048 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2c(F)cccc2Cl)N1 ZINC000020765219 553697003 /nfs/dbraw/zinc/69/70/03/553697003.db2.gz KVYXHWZSCLDKNC-FDDCHVKYSA-N -1 3 503.755 5.898 50 10 KKCAHM Cc1ccc(C2=N[C@H](c3cc(Br)ccc3F)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020764933 553697011 /nfs/dbraw/zinc/69/70/11/553697011.db2.gz RXWPPAFQZSDFQF-GGAORHGYSA-N -1 3 518.224 6.587 50 10 KKCAHM CCOC(=O)c1c(COc2ccccc2)n(C)c2cc(Br)c([O-])c(CN3CCCCC3)c21 ZINC000022520924 553744303 /nfs/dbraw/zinc/74/43/03/553744303.db2.gz MJJYSRHUVWPUFR-UHFFFAOYSA-N -1 3 501.421 5.388 50 10 KKCAHM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(-c2ccc(NC=C3C(=O)N(c4ccc(Cl)cc4)N=C3C)cc2)cc1 ZINC000100040854 554192207 /nfs/dbraw/zinc/19/22/07/554192207.db2.gz DUJNKKCBSYNHCW-GKTLAHRSSA-N -1 3 621.528 8.097 50 10 KKCAHM CCOc1cc(Br)c(Br)c(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c1[O-] ZINC000100222673 554252004 /nfs/dbraw/zinc/25/20/04/554252004.db2.gz SGXRFJWKLLIDFL-NVNXTCNLSA-N -1 3 529.275 5.717 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2ccc(Br)cc2)N1 ZINC000038141699 554265234 /nfs/dbraw/zinc/26/52/34/554265234.db2.gz KGFYWZORBYMPPZ-WMZHIEFXSA-N -1 3 530.216 5.868 50 10 KKCAHM O=C(NC(=S)[N-]c1ccc(Cl)cc1C(=O)c1ccccc1)c1cc(I)ccc1Cl ZINC000100303682 554292203 /nfs/dbraw/zinc/29/22/03/554292203.db2.gz APVMYXDOUGZKKL-UHFFFAOYSA-N -1 3 555.224 5.956 50 10 KKCAHM CCOc1ccc(C2=N[C@H](c3ccc(Br)cc3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053363117 554345828 /nfs/dbraw/zinc/34/58/28/554345828.db2.gz CWQWMEPNDBDINV-UPVQGACJSA-N -1 3 530.260 6.538 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2cccc(Br)c2)=N[C@@H](c2ccc(Cl)cc2)N1 ZINC000053363672 554345924 /nfs/dbraw/zinc/34/59/24/554345924.db2.gz JFPWYBSYYOCSKL-IFMALSPDSA-N -1 3 520.652 6.793 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc(Cl)cc2)=N[C@@H](c2ccc(Br)cc2)N1 ZINC000053363774 554346089 /nfs/dbraw/zinc/34/60/89/554346089.db2.gz XZACGKANWVRSPY-RBBKRZOGSA-N -1 3 520.652 6.793 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc(Br)cc2)=N[C@@H](c2ccc(Br)cc2)N1 ZINC000053363726 554346145 /nfs/dbraw/zinc/34/61/45/554346145.db2.gz GNYLJVMMFAHJJY-IFMALSPDSA-N -1 3 565.103 6.902 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2ccc(Cl)cc2Cl)N1 ZINC000053363740 554346117 /nfs/dbraw/zinc/34/61/17/554346117.db2.gz JBQSVYGTPABCEM-AUSIDOKSSA-N -1 3 520.210 6.413 50 10 KKCAHM COc1ccc(Br)cc1[C@@H]1N=C(c2ccc3c(c2)OCO3)C[C@H](c2cc(Br)ccc2[O-])N1 ZINC000053364112 554346626 /nfs/dbraw/zinc/34/66/26/554346626.db2.gz OHJZBWPCQYHKJM-NTKDMRAZSA-N -1 3 560.242 5.877 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2cccc(Br)c2)=N[C@@H](c2ccc(F)c(Br)c2)N1 ZINC000053364511 554346964 /nfs/dbraw/zinc/34/69/64/554346964.db2.gz ILURMRDPEDIQAK-IFMALSPDSA-N -1 3 583.093 7.041 50 10 KKCAHM CCc1ccc(C2=N[C@H](c3ccc(F)c(Br)c3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364360 554347063 /nfs/dbraw/zinc/34/70/63/554347063.db2.gz XBTOEHPNJCAMMY-VWNXMTODSA-N -1 3 532.251 6.841 50 10 KKCAHM COc1ccc(N=C(C)c2c(CSc3ccc(Cl)cc3)[n-]n(-c3nc4ccccc4s3)c2=O)cc1 ZINC000100363154 554347119 /nfs/dbraw/zinc/34/71/19/554347119.db2.gz BDQSAXCQCMWFLI-LFVJCYFKSA-N -1 3 521.067 6.839 50 10 KKCAHM COc1ccc(Br)cc1[C@@H]1N=C(c2cccc(Br)c2)C[C@@H](c2cc(Cl)ccc2[O-])N1 ZINC000053364565 554347229 /nfs/dbraw/zinc/34/72/29/554347229.db2.gz FKLRUFGZGQXRQV-NZQKXSOJSA-N -1 3 550.678 6.802 50 10 KKCAHM [O-]c1ccc(Cl)cc1[C@@H]1CC(c2cccc(Br)c2)=N[C@@H](c2ccc(F)c(Br)c2)N1 ZINC000053364549 554347248 /nfs/dbraw/zinc/34/72/48/554347248.db2.gz CQOTUWAYKFLCED-RBBKRZOGSA-N -1 3 538.642 6.932 50 10 KKCAHM COc1ccc(Br)cc1[C@H]1N=C(c2cccc(Br)c2)C[C@@H](c2cc(Cl)ccc2[O-])N1 ZINC000053364568 554347267 /nfs/dbraw/zinc/34/72/67/554347267.db2.gz FKLRUFGZGQXRQV-REWPJTCUSA-N -1 3 550.678 6.802 50 10 KKCAHM COc1ccc([C@H]2N=C(c3ccc(C)cc3)C[C@@H](c3cc(Br)ccc3[O-])N2)cc1Br ZINC000053364783 554347311 /nfs/dbraw/zinc/34/73/11/554347311.db2.gz KBKYQNCKFHWGJE-URXFXBBRSA-N -1 3 530.260 6.457 50 10 KKCAHM [O-]c1ccc(Cl)cc1[C@@H]1CC(c2cccc(Br)c2)=N[C@H](c2ccc(Br)cc2)N1 ZINC000053364536 554347327 /nfs/dbraw/zinc/34/73/27/554347327.db2.gz NRGHEBWZFTYVKU-UNMCSNQZSA-N -1 3 520.652 6.793 50 10 KKCAHM COc1cccc(C2=N[C@@H](c3ccc(F)c(Br)c3)N[C@H](c3cc(Br)ccc3[O-])C2)c1 ZINC000053364987 554347636 /nfs/dbraw/zinc/34/76/36/554347636.db2.gz SXEUSXILOIQDNU-JTHBVZDNSA-N -1 3 534.223 6.287 50 10 KKCAHM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc1[N+](=O)[O-] ZINC000100834231 554483125 /nfs/dbraw/zinc/48/31/25/554483125.db2.gz DUWGVCNSLMDWBG-UCQKPKSFSA-N -1 3 592.058 5.656 50 10 KKCAHM O=C1N[C@H](c2cc(Br)cc(I)c2[O-])Nc2sc3c(c21)CCN(Cc1ccccc1)C3 ZINC000101056076 554569462 /nfs/dbraw/zinc/56/94/62/554569462.db2.gz YHTXGIBHSWLILL-FQEVSTJZSA-N -1 3 596.288 5.808 50 10 KKCAHM O=C1N[C@@H](c2cc(Br)cc(I)c2[O-])Nc2sc3c(c21)CCN(Cc1ccccc1)C3 ZINC000101056078 554569533 /nfs/dbraw/zinc/56/95/33/554569533.db2.gz YHTXGIBHSWLILL-HXUWFJFHSA-N -1 3 596.288 5.808 50 10 KKCAHM O=C(CSc1nnc([N-]c2ccccc2F)s1)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O ZINC000101432134 554770529 /nfs/dbraw/zinc/77/05/29/554770529.db2.gz ZFWLLHNALGDDRB-UHFFFAOYSA-N -1 3 524.986 5.580 50 10 KKCAHM CCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc(I)c1[O-] ZINC000103365997 555365789 /nfs/dbraw/zinc/36/57/89/555365789.db2.gz HVZXGKVININAMR-MLPAPPSSSA-N -1 3 517.150 5.508 50 10 KKCAHM COc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@@H]3c2cc(Br)ccc2[O-])cc1 ZINC000103562776 555449742 /nfs/dbraw/zinc/44/97/42/555449742.db2.gz JUIUHBKHWOVSTL-NDEPHWFRSA-N -1 3 606.484 6.848 50 10 KKCAHM O=S(=O)([N-]c1cccc2ccccc21)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2 ZINC000111440664 571432034 /nfs/dbraw/zinc/43/20/34/571432034.db2.gz JCQQXKPXIBFDRH-XJGOYTCSSA-N -1 3 531.475 7.230 50 10 KKCAHM O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2 ZINC000169617873 571554090 /nfs/dbraw/zinc/55/40/90/571554090.db2.gz HSOZMTASDNSERI-IECBHUPTSA-N -1 3 549.412 7.095 50 10 KKCAHM COc1ccc(C(=O)[C@@H]2[C@@H](c3cc(Br)ccc3[O-])C3(C(=O)c4ccccc4C3=O)[C@@H]3c4ccccc4C=NN23)cc1 ZINC000248134952 572254972 /nfs/dbraw/zinc/25/49/72/572254972.db2.gz MNIUKVOKVGMRGA-UNRZKBSHSA-N -1 3 607.460 5.968 50 10 KKCAHM CCOC(=O)c1oc2c(cc(CC)c([O-])c2CN2CCCC[C@@H]2C)c(=O)c1-c1nc2ccccc2s1 ZINC000001811480 551706539 /nfs/dbraw/zinc/70/65/39/551706539.db2.gz KWSGHFAHHLFGSK-INIZCTEOSA-N -1 3 506.624 5.889 50 10 KKCAHM Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc(Br)ccc1[O-])N1c3ccccc3NC(=Nc3ccc(C)cc3)C1=N2 ZINC000001885651 551725427 /nfs/dbraw/zinc/72/54/27/551725427.db2.gz FNQGQKQNWQDLLR-GDLZYMKVSA-N -1 3 589.497 7.753 50 10 KKCAHM Cc1nn(-c2ccccn2)c2c1[C@H](c1cc(Br)ccc1[O-])N1c3ccccc3NC(=Nc3ccc(C)cc3)C1=N2 ZINC000002590063 552132090 /nfs/dbraw/zinc/13/20/90/552132090.db2.gz INMNEUQCOZXDSW-NDEPHWFRSA-N -1 3 590.485 7.148 50 10 KKCAHM O=C([N-]N1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S)c1ccccc1Cl ZINC000002688148 552157104 /nfs/dbraw/zinc/15/71/04/552157104.db2.gz ULEGJWHRVCUJLX-YZSQISJMSA-N -1 3 567.095 6.892 50 10 KKCAHM CC[C@@H]1CCCCN1Cc1c([O-])ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)oc21 ZINC000004290043 552456345 /nfs/dbraw/zinc/45/63/45/552456345.db2.gz HEAXXEBGNIFVOI-OAQYLSRUSA-N -1 3 523.551 7.741 50 10 KKCAHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc(OC3CSC3)c1)N2 ZINC000006229271 552571894 /nfs/dbraw/zinc/57/18/94/552571894.db2.gz YCUQMZCGZGWQBP-MIHVYDCKSA-N -1 3 518.704 6.425 50 10 KKCAHM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2 ZINC000008454092 553067612 /nfs/dbraw/zinc/06/76/12/553067612.db2.gz FXEBNUNYCFOAEN-CEYNDMKZSA-N -1 3 529.887 7.038 50 10 KKCAHM CCOc1ccc([C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000008583615 553080315 /nfs/dbraw/zinc/08/03/15/553080315.db2.gz LXRSEFMZKGEYOH-DEOSSOPVSA-N -1 3 522.985 5.538 50 10 biogenic KKCAHM O=C1[C@H]2C(=C([O-])N1c1cccc3ccccc31)ON(c1ccccc1)[C@H]2c1cc(Br)ccc1O ZINC000009281337 553233187 /nfs/dbraw/zinc/23/31/87/553233187.db2.gz SWBPFEITFKORFY-DSNGMDLFSA-N -1 3 515.363 5.359 50 10 KKCAHM O=C1C2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3[O-])[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000013804326 553491489 /nfs/dbraw/zinc/49/14/89/553491489.db2.gz HLDCJIGZVGRJGB-VDKIKQQVSA-N -1 3 505.357 5.903 50 10 KKCAHM COc1cccc([C@@H]2C[C@@H](c3cc(Br)ccc3[O-])N[C@H](c3ccc(Br)cc3)N2)c1 ZINC000019330660 553613743 /nfs/dbraw/zinc/61/37/43/553613743.db2.gz XHGVQCPNPRRARP-QNWVGRARSA-N -1 3 518.249 5.990 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2ccc(F)c(Br)c2)N1 ZINC000084460176 553677195 /nfs/dbraw/zinc/67/71/95/553677195.db2.gz NMPYAHDHEAPYLY-XXBNENTESA-N -1 3 548.206 6.008 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2ccc(F)c(Br)c2)N1 ZINC000084460177 553677305 /nfs/dbraw/zinc/67/73/05/553677305.db2.gz NMPYAHDHEAPYLY-AUSIDOKSSA-N -1 3 548.206 6.008 50 10 KKCAHM COc1cccc(C2=N[C@@H](c3ccc(Br)cc3)N[C@@H](c3cc(Br)ccc3[O-])C2)c1 ZINC000020763689 553696377 /nfs/dbraw/zinc/69/63/77/553696377.db2.gz QCEDCISREFBBQL-FYYLOGMGSA-N -1 3 516.233 6.148 50 10 KKCAHM COc1cccc(C2=N[C@H](c3ccc(Br)cc3)N[C@@H](c3cc(Br)ccc3[O-])C2)c1 ZINC000020763694 553696394 /nfs/dbraw/zinc/69/63/94/553696394.db2.gz QCEDCISREFBBQL-GGAORHGYSA-N -1 3 516.233 6.148 50 10 KKCAHM COc1ccc(C2=N[C@@H](c3ccc(OC)c(Br)c3)N[C@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000020764596 553696735 /nfs/dbraw/zinc/69/67/35/553696735.db2.gz OWTWLCAOBBFYKB-XUZZJYLKSA-N -1 3 501.808 6.048 50 10 KKCAHM CCOc1ccc(C2=N[C@@H](c3c(F)cccc3Cl)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020765155 553697057 /nfs/dbraw/zinc/69/70/57/553697057.db2.gz VSGFYTWXQVOXAZ-ZJSXRUAMSA-N -1 3 503.799 6.568 50 10 KKCAHM CCOc1ccc(C2=N[C@@H](c3c(F)cccc3Cl)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020765163 553697075 /nfs/dbraw/zinc/69/70/75/553697075.db2.gz VSGFYTWXQVOXAZ-XUZZJYLKSA-N -1 3 503.799 6.568 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2c(F)cccc2Cl)N1 ZINC000020765223 553697079 /nfs/dbraw/zinc/69/70/79/553697079.db2.gz KVYXHWZSCLDKNC-WZONZLPQSA-N -1 3 503.755 5.898 50 10 KKCAHM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1Cl)N2 ZINC000033634328 553965414 /nfs/dbraw/zinc/96/54/14/553965414.db2.gz XKISLGIZBXJDDO-FUMQJTLXSA-N -1 3 519.881 7.583 50 10 KKCAHM CC(C)COP(=O)(OCC(C)C)c1cc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc([O-])c1O ZINC000098006104 554060489 /nfs/dbraw/zinc/06/04/89/554060489.db2.gz NGYMAZHTTBGUAW-UHFFFAOYSA-N -1 3 544.628 7.644 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2cccc(Br)c2)=N[C@@H](c2ccc(Cl)cc2Cl)N1 ZINC000053363683 554345770 /nfs/dbraw/zinc/34/57/70/554345770.db2.gz JAKOTBZEDNFTNQ-IFMALSPDSA-N -1 3 555.097 7.447 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc(Br)cc2)=N[C@H](c2ccc(Br)cc2)N1 ZINC000053363736 554346057 /nfs/dbraw/zinc/34/60/57/554346057.db2.gz GNYLJVMMFAHJJY-UNMCSNQZSA-N -1 3 565.103 6.902 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc(Br)cc2)=N[C@@H](c2ccc(Br)cc2)N1 ZINC000053363733 554346068 /nfs/dbraw/zinc/34/60/68/554346068.db2.gz GNYLJVMMFAHJJY-RBBKRZOGSA-N -1 3 565.103 6.902 50 10 KKCAHM COc1ccc(Br)cc1[C@@H]1N=C(c2ccc3c(c2)OCO3)C[C@@H](c2cc(Br)ccc2[O-])N1 ZINC000053364117 554346718 /nfs/dbraw/zinc/34/67/18/554346718.db2.gz OHJZBWPCQYHKJM-YADARESESA-N -1 3 560.242 5.877 50 10 KKCAHM COc1ccc(Br)cc1[C@@H]1N=C(c2cccc(Br)c2)C[C@H](c2cc(Cl)ccc2[O-])N1 ZINC000053364558 554347393 /nfs/dbraw/zinc/34/73/93/554347393.db2.gz FKLRUFGZGQXRQV-NFBKMPQASA-N -1 3 550.678 6.802 50 10 KKCAHM COc1cccc(C2=N[C@@H](c3cc(Br)ccc3OC)N[C@@H](c3cc(Br)ccc3[O-])C2)c1 ZINC000053364967 554347631 /nfs/dbraw/zinc/34/76/31/554347631.db2.gz ZAPDWRHVIOUGAZ-ZJSXRUAMSA-N -1 3 546.259 6.157 50 10 KKCAHM COc1cccc([C@@H]2Nc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3[C@H]3C=CC[C@H]32)c1OC ZINC000059646011 554416897 /nfs/dbraw/zinc/41/68/97/554416897.db2.gz LQQIXQDMWOHGAZ-WZOHSFFVSA-N -1 3 530.568 6.350 50 10 KKCAHM CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2c([O-])c(OC)cc(Br)c2Br)N3)C1 ZINC000102092697 554878403 /nfs/dbraw/zinc/87/84/03/554878403.db2.gz QSHRMUPCNWTUNP-GIGQVBGESA-N -1 3 558.336 6.957 50 10 KKCAHM COc1cc(Br)c(Br)c([C@H]2Nc3sc4c(c3C(=O)N2)CCN(C(C)C)C4)c1[O-] ZINC000102096635 554879463 /nfs/dbraw/zinc/87/94/63/554879463.db2.gz NRTXPMMMZHNIJA-QGZVFWFLSA-N -1 3 531.270 5.183 50 10 KKCAHM CCOc1ccccc1NC1=Nc2ccccc2N2C1=Nc1c(c(C)nn1-c1ccccc1)[C@@H]2c1cc(Br)ccc1[O-] ZINC000102458902 554935044 /nfs/dbraw/zinc/93/50/44/554935044.db2.gz QAKLFSUIUDGMKT-PMERELPUSA-N -1 3 619.523 7.843 50 10 KKCAHM Cc1nn(-c2ccccn2)c2c1[C@H](c1cc(Br)ccc1[O-])N1c3ccccc3N=C(Nc3cc(C)cc(C)c3)C1=N2 ZINC000103558405 555447171 /nfs/dbraw/zinc/44/71/71/555447171.db2.gz CMSWIUJUZDGWHR-LJAQVGFWSA-N -1 3 604.512 7.456 50 10 KKCAHM COc1cc([C@@H]2Nc3ccc(S(=O)(=O)[N-]c4ccccc4F)cc3[C@@H]3C=CC[C@H]32)cc(OC)c1OC ZINC000000978935 551591424 /nfs/dbraw/zinc/59/14/24/551591424.db2.gz ZMQINXOXSHNGTP-UDCNLSRBSA-N -1 3 510.587 5.479 50 10 KKCAHM CCOC(=O)c1oc2c(cc(CC)c([O-])c2CN2CCCC[C@H]2C)c(=O)c1-c1nc2ccccc2s1 ZINC000001811478 551706513 /nfs/dbraw/zinc/70/65/13/551706513.db2.gz KWSGHFAHHLFGSK-MRXNPFEDSA-N -1 3 506.624 5.889 50 10 KKCAHM O=C([N-]N1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)SC1=S)c1ccccc1Cl ZINC000001895663 551727604 /nfs/dbraw/zinc/72/76/04/551727604.db2.gz UNWNIKUNPSOSLF-UCQKPKSFSA-N -1 3 504.036 5.889 50 10 KKCAHM Cc1ccc(N2C(=O)c3ccccc3C(=CNc3ccc(S(=O)(=O)[N-]c4ccc(O)cc4)cc3)C2=O)cc1C ZINC000003283120 552336666 /nfs/dbraw/zinc/33/66/66/552336666.db2.gz WNTSYAUZSBGQNC-VEILYXNESA-N -1 3 539.613 5.450 50 10 KKCAHM COC(=O)c1ccc([C@@]2(C)Nc3ccc(S(=O)(=O)[N-]c4c(C)cccc4C)cc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000003991824 552425235 /nfs/dbraw/zinc/42/52/35/552425235.db2.gz FQVACMDQHWMCRC-PEGYQXGSSA-N -1 3 502.636 5.891 50 10 KKCAHM C[C@@H]1CCCCN1Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc21 ZINC000006142263 552543463 /nfs/dbraw/zinc/54/34/63/552543463.db2.gz AMYVVRXJMVQHCS-CYBMUJFWSA-N -1 3 512.322 6.447 50 10 KKCAHM C[C@H]1CCCCN1Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc21 ZINC000006142264 552543491 /nfs/dbraw/zinc/54/34/91/552543491.db2.gz AMYVVRXJMVQHCS-ZDUSSCGKSA-N -1 3 512.322 6.447 50 10 KKCAHM CC1=NN(c2ccc(C)cc2C)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1=O ZINC000008442911 553044809 /nfs/dbraw/zinc/04/48/09/553044809.db2.gz CSFKWVYTOSXQPC-WGARJPEWSA-N -1 3 550.659 5.122 50 10 KKCAHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2Br)N3)cc1C ZINC000008454097 553067578 /nfs/dbraw/zinc/06/75/78/553067578.db2.gz WQKNCDPGYRULND-UZINWLIJSA-N -1 3 509.469 6.693 50 10 KKCAHM CCOC(=O)c1oc2c(cc(CC)c([O-])c2CN2CCCC[C@H]2C)c(=O)c1-c1nc2ccccc2n1C ZINC000008740645 553132397 /nfs/dbraw/zinc/13/23/97/553132397.db2.gz SYHXUTAPPGWGAK-QGZVFWFLSA-N -1 3 503.599 5.166 50 10 KKCAHM CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(I)cc(C)c2[O-])N3)C1 ZINC000008920425 553189282 /nfs/dbraw/zinc/18/92/82/553189282.db2.gz NPMHNUBOKNYWFN-BLVKFPJESA-N -1 3 510.441 6.337 50 10 KKCAHM CCOC(=O)c1oc2c(cc(CC)c([O-])c2CN2CCCC[C@H]2C)c(=O)c1-c1ccc2c(c1)OCCO2 ZINC000009075552 553207343 /nfs/dbraw/zinc/20/73/43/553207343.db2.gz VESOEZFVHBRFHI-QGZVFWFLSA-N -1 3 507.583 5.050 50 10 KKCAHM CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@H](c2ccc(C(C)C)cc2)N2CCCCC2)c1[O-] ZINC000011867321 553347927 /nfs/dbraw/zinc/34/79/27/553347927.db2.gz DWZIVZXZUPFRTC-SANMLTNESA-N -1 3 502.680 7.192 50 10 KKCAHM [O-]c1ccc(Cl)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2ccc(F)c(Br)c2)N1 ZINC000013831094 553492940 /nfs/dbraw/zinc/49/29/40/553492940.db2.gz PWHOGYMLSRBVHI-CVDCTZTESA-N -1 3 503.755 5.898 50 10 KKCAHM [O-]c1ccc(Cl)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2cc(Br)ccc2F)N1 ZINC000013831097 553493131 /nfs/dbraw/zinc/49/31/31/553493131.db2.gz REUYQEFEHSCAHT-CVDCTZTESA-N -1 3 503.755 5.898 50 10 KKCAHM CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c([O-])c(CN3CCCC3)c21 ZINC000015024021 553527133 /nfs/dbraw/zinc/52/71/33/553527133.db2.gz AXISAVJTIQLMKI-UHFFFAOYSA-N -1 3 503.462 5.711 50 10 KKCAHM COc1cc(Br)c(Br)c([C@H]2Nc3sc4c(c3C(=O)N2)CC[C@H](C)C4)c1[O-] ZINC000015947797 553545605 /nfs/dbraw/zinc/54/56/05/553545605.db2.gz YAHYYIUVWKJVFM-HYORBCNSSA-N -1 3 502.228 5.541 50 10 KKCAHM COc1ccc(C2=N[C@H](c3ccc(Br)cc3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020763038 553696081 /nfs/dbraw/zinc/69/60/81/553696081.db2.gz UDQVFDHGZAWUGK-GGAORHGYSA-N -1 3 516.233 6.148 50 10 KKCAHM COc1cccc(C2=N[C@@H](c3ccc(Br)cc3)N[C@H](c3cc(Br)ccc3[O-])C2)c1 ZINC000020763699 553696313 /nfs/dbraw/zinc/69/63/13/553696313.db2.gz QCEDCISREFBBQL-JTHBVZDNSA-N -1 3 516.233 6.148 50 10 KKCAHM [O-]c1ccc(Cl)cc1[C@@H]1CC(c2cccc(Br)c2)=N[C@H](c2ccc(Cl)cc2Cl)N1 ZINC000020764760 553696739 /nfs/dbraw/zinc/69/67/39/553696739.db2.gz NMUNCMRMEQVZEP-UNMCSNQZSA-N -1 3 510.646 7.337 50 10 KKCAHM Cc1ccc(C2=N[C@@H](c3cc(Br)ccc3F)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020764929 553696999 /nfs/dbraw/zinc/69/69/99/553696999.db2.gz RXWPPAFQZSDFQF-FYYLOGMGSA-N -1 3 518.224 6.587 50 10 KKCAHM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(-c2ccc(NC=C3C(=O)N(c4cccc(Cl)c4)N=C3C)cc2)cc1 ZINC000097944379 553769305 /nfs/dbraw/zinc/76/93/05/553769305.db2.gz GAWSSVXCKHIBIV-CDSIFPFTSA-N -1 3 621.528 8.097 50 10 KKCAHM CCCCCC1CCC(c2ccc(C(=O)Nc3ccc([O-])c4c3C(=O)c3c(NC(=O)c5ccc(C6CCC(CCCCC)CC6)cc5)ccc(O)c3C4=O)cc2)CC1 ZINC000097997134 554039837 /nfs/dbraw/zinc/03/98/37/554039837.db2.gz MHTJSBASPQJBPN-UHFFFAOYSA-N -1 3 783.022 12.086 50 10 KKCAHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(-c2ccc(NC=C3C(=O)N(c4ccc(C)cc4)N=C3C)cc2)cc1 ZINC000100041096 554192198 /nfs/dbraw/zinc/19/21/98/554192198.db2.gz YWKLQUQCPYAYQE-YWQXDYITSA-N -1 3 580.692 7.407 50 10 KKCAHM Cc1ccc(C2=N[C@H](c3ccc(Br)cc3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053362873 554345473 /nfs/dbraw/zinc/34/54/73/554345473.db2.gz FIVXQSCFMBHISA-GGAORHGYSA-N -1 3 500.234 6.448 50 10 KKCAHM Cc1ccc(C2=N[C@@H](c3ccc(Br)cc3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053362869 554345524 /nfs/dbraw/zinc/34/55/24/554345524.db2.gz FIVXQSCFMBHISA-FYYLOGMGSA-N -1 3 500.234 6.448 50 10 KKCAHM CCOc1ccc(C2=N[C@@H](c3ccc(Br)cc3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053363113 554345820 /nfs/dbraw/zinc/34/58/20/554345820.db2.gz CWQWMEPNDBDINV-LADGPHEKSA-N -1 3 530.260 6.538 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc(Br)cc2)=N[C@H](c2ccc(Cl)cc2Cl)N1 ZINC000053363892 554346074 /nfs/dbraw/zinc/34/60/74/554346074.db2.gz UGLRRYUSDNLOKW-IRLDBZIGSA-N -1 3 555.097 7.447 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2cccc(Br)c2)=N[C@H](c2ccc(Br)cc2)N1 ZINC000053363708 554346151 /nfs/dbraw/zinc/34/61/51/554346151.db2.gz CKTNIYULMHWDFR-UNMCSNQZSA-N -1 3 565.103 6.902 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2cccc(Br)c2)=N[C@@H](c2ccc(Br)cc2)N1 ZINC000053363701 554346244 /nfs/dbraw/zinc/34/62/44/554346244.db2.gz CKTNIYULMHWDFR-RBBKRZOGSA-N -1 3 565.103 6.902 50 10 KKCAHM COc1ccc(Br)cc1[C@H]1N=C(c2ccc3c(c2)OCO3)C[C@H](c2cc(Br)ccc2[O-])N1 ZINC000053364114 554346675 /nfs/dbraw/zinc/34/66/75/554346675.db2.gz OHJZBWPCQYHKJM-DVECYGJZSA-N -1 3 560.242 5.877 50 10 KKCAHM CCOc1ccc(C2=N[C@@H](c3ccc(F)c(Br)c3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364305 554347008 /nfs/dbraw/zinc/34/70/08/554347008.db2.gz PYUNEZIHCYKYNM-LADGPHEKSA-N -1 3 548.250 6.678 50 10 KKCAHM CCc1ccc(C2=N[C@@H](c3ccc(F)c(Br)c3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364357 554347058 /nfs/dbraw/zinc/34/70/58/554347058.db2.gz XBTOEHPNJCAMMY-LADGPHEKSA-N -1 3 532.251 6.841 50 10 KKCAHM CCc1ccc(C2=N[C@@H](c3ccc(OC)c(Br)c3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364765 554347340 /nfs/dbraw/zinc/34/73/40/554347340.db2.gz YEXOXMYBKKNEMF-WIOPSUGQSA-N -1 3 544.287 6.711 50 10 KKCAHM COC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=Cc1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2 ZINC000100430189 554390959 /nfs/dbraw/zinc/39/09/59/554390959.db2.gz CJKIEGHHHBYPLU-JFLMPSFJSA-N -1 3 520.633 5.689 50 10 KKCAHM CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2c([O-])c(OC)cc(Br)c2Br)N3)C1 ZINC000102092692 554878345 /nfs/dbraw/zinc/87/83/45/554878345.db2.gz QSHRMUPCNWTUNP-OVWNDWIMSA-N -1 3 558.336 6.957 50 10 KKCAHM COc1ccc(C(=O)[C@H]2[C@H](c3cc(Br)ccc3[O-])C3(C(=O)c4ccccc4C3=O)[C@H]3c4ccccc4C=NN23)cc1 ZINC000102630449 554989355 /nfs/dbraw/zinc/98/93/55/554989355.db2.gz MNIUKVOKVGMRGA-PKZQBKLLSA-N -1 3 607.460 5.968 50 10 KKCAHM CCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@@H]3c2cc(Br)ccc2[O-])cc1 ZINC000103558978 555447600 /nfs/dbraw/zinc/44/76/00/555447600.db2.gz PUPQRMNVASIUDD-LJAQVGFWSA-N -1 3 620.511 7.238 50 10 KKCAHM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(-c2ccc(NC=C3C(=O)N(c4cccc(Cl)c4)N=C3C)cc2)cc1 ZINC000103758671 555470792 /nfs/dbraw/zinc/47/07/92/555470792.db2.gz GAWSSVXCKHIBIV-QXLZFTBOSA-N -1 3 621.528 8.097 50 10 KKCAHM O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1Br)N2 ZINC000104196212 571376725 /nfs/dbraw/zinc/37/67/25/571376725.db2.gz HSOZMTASDNSERI-IMWIBFENSA-N -1 3 549.412 7.095 50 10 KKCAHM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2 ZINC000111440589 571432047 /nfs/dbraw/zinc/43/20/47/571432047.db2.gz PCPKKVMWYBGMHW-GAKIBJFNSA-N -1 3 529.887 7.038 50 10 KKCAHM O=C1[C@@H]2C(=C([O-])N1c1cccc3ccccc31)ON(c1ccccc1)[C@@H]2c1cc(Br)ccc1O ZINC000136636106 571449575 /nfs/dbraw/zinc/44/95/75/571449575.db2.gz SWBPFEITFKORFY-ISJGIBHGSA-N -1 3 515.363 5.359 50 10 KKCAHM O=C(CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)Nc3ccccc3O)C2=O)SC1=S)Nc1ccccc1[O-] ZINC000150386928 571469598 /nfs/dbraw/zinc/46/95/98/571469598.db2.gz CMHKBDDNHVABQM-OCEACIFDSA-N -1 3 672.876 5.728 50 10 KKCAHM CCOC(=O)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2cc(Br)ccc2[O-])cc1 ZINC000150508990 571519685 /nfs/dbraw/zinc/51/96/85/571519685.db2.gz YWZTVNUOAAKHHB-SSEXGKCCSA-N -1 3 647.533 7.621 50 10 KKCAHM Cc1nn(-c2ccccc2)c2c1[C@H](c1cc(Br)ccc1[O-])N1c3ccccc3NC(=Nc3ccc(C)cc3)C1=N2 ZINC000001885654 551725484 /nfs/dbraw/zinc/72/54/84/551725484.db2.gz FNQGQKQNWQDLLR-LJAQVGFWSA-N -1 3 589.497 7.753 50 10 KKCAHM Cc1nn(-c2ccccn2)c2c1[C@@H](c1cc(Br)ccc1[O-])N1c3ccccc3NC(=Nc3ccc(C)cc3)C1=N2 ZINC000002590062 552132099 /nfs/dbraw/zinc/13/20/99/552132099.db2.gz INMNEUQCOZXDSW-MUUNZHRXSA-N -1 3 590.485 7.148 50 10 KKCAHM Cc1cc(C(=O)[C@H](C)Sc2nnc([N-]c3ccccc3F)s2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000002639748 552142351 /nfs/dbraw/zinc/14/23/51/552142351.db2.gz KTYFFIXRPHQCEA-HNNXBMFYSA-N -1 3 518.586 6.793 50 10 KKCAHM O=C(NN1C(=O)c2cc(I)ccc2N[C@H]1c1cc(Br)ccc1[O-])c1ccc(Cl)cc1 ZINC000002744774 552172899 /nfs/dbraw/zinc/17/28/99/552172899.db2.gz TYHRIPXLKSIYTP-LJQANCHMSA-N -1 3 598.622 5.324 50 10 KKCAHM O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1Br)N2 ZINC000003991830 552425187 /nfs/dbraw/zinc/42/51/87/552425187.db2.gz HSOZMTASDNSERI-KHCICDEESA-N -1 3 549.412 7.095 50 10 KKCAHM CC[C@H]1CCCCN1Cc1c([O-])ccc2c(=O)c(-c3ccc(Cl)cc3Cl)c(C(F)(F)F)oc21 ZINC000004289892 552456443 /nfs/dbraw/zinc/45/64/43/552456443.db2.gz LROMKLJNYUXANC-AWEZNQCLSA-N -1 3 500.344 7.256 50 10 KKCAHM O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1Cl)N2 ZINC000008454118 553067555 /nfs/dbraw/zinc/06/75/55/553067555.db2.gz OLLWYMQKAZZLOQ-GLDPYIMESA-N -1 3 504.961 6.986 50 10 KKCAHM C[C@@H]1CCCN(Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc32)C1 ZINC000009282030 553233858 /nfs/dbraw/zinc/23/38/58/553233858.db2.gz DASSVJZNQTWVBA-CYBMUJFWSA-N -1 3 512.322 6.304 50 10 KKCAHM COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2O)c2c(C)sc3ccccc32)c1[O-] ZINC000012372372 553360862 /nfs/dbraw/zinc/36/08/62/553360862.db2.gz STNBFYSVWRGFJO-UHFFFAOYSA-N -1 3 502.635 6.114 50 10 KKCAHM COc1cc(Br)c(Br)c([C@@H]2Nc3sc4c(c3C(=O)N2)CC[C@H](C)C4)c1[O-] ZINC000015947795 553545609 /nfs/dbraw/zinc/54/56/09/553545609.db2.gz YAHYYIUVWKJVFM-GYKQLYQFSA-N -1 3 502.228 5.541 50 10 KKCAHM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(Cl)c(CN2C(=O)c3ccccc3C2=O)c1 ZINC000017264995 553591784 /nfs/dbraw/zinc/59/17/84/553591784.db2.gz SUZGQIGRMLCEKK-XKZIYDEJSA-N -1 3 505.361 5.508 50 10 KKCAHM CC[C@@H]1CCCCN1Cc1c([O-])ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)c(C(F)(F)F)oc21 ZINC000019789750 553616317 /nfs/dbraw/zinc/61/63/17/553616317.db2.gz MCBFEKSAJFSGNS-GOSISDBHSA-N -1 3 503.561 7.372 50 10 KKCAHM Cc1oc2ccc([O-])c(CN3CCN(Cc4ccccc4)CC3)c2c1C(=O)OCCOc1ccccc1 ZINC000019794039 553616702 /nfs/dbraw/zinc/61/67/02/553616702.db2.gz YPLHEBRUWSAWOF-UHFFFAOYSA-N -1 3 500.595 5.000 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2ccc(F)c(Br)c2)N1 ZINC000084460175 553677382 /nfs/dbraw/zinc/67/73/82/553677382.db2.gz NMPYAHDHEAPYLY-WMZHIEFXSA-N -1 3 548.206 6.008 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc(Br)cc2)=N[C@@H](c2ccccc2F)N1 ZINC000020763893 553696368 /nfs/dbraw/zinc/69/63/68/553696368.db2.gz MBKVWAPSQVSDRB-RBBKRZOGSA-N -1 3 504.197 6.279 50 10 KKCAHM CCOc1ccc(C2=N[C@H](c3cc(Br)ccc3F)N[C@@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000020764858 553696952 /nfs/dbraw/zinc/69/69/52/553696952.db2.gz VPOFWIDKIBXCCK-VWNXMTODSA-N -1 3 503.799 6.568 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2c(F)cccc2Cl)N1 ZINC000020765227 553697007 /nfs/dbraw/zinc/69/70/07/553697007.db2.gz KVYXHWZSCLDKNC-MBSDFSHPSA-N -1 3 503.755 5.898 50 10 KKCAHM [O-]c1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(COCc2ccccc2)c2cccnc12 ZINC000027570038 553834851 /nfs/dbraw/zinc/83/48/51/553834851.db2.gz ZYYMZFFDFDEPFY-UHFFFAOYSA-N -1 3 507.556 5.998 50 10 KKCAHM O=S(=O)(c1ccc(Cl)cc1)N(c1ccc(F)cc1)C1CCN(Cc2cc(Cl)ccc2[O-])CC1 ZINC000034683907 553986418 /nfs/dbraw/zinc/98/64/18/553986418.db2.gz MNKCVBUYJADWGR-UHFFFAOYSA-N -1 3 509.430 5.698 50 10 KKCAHM Cc1nn(-c2ccccn2)c2c1[C@@H](c1cc(Br)ccc1[O-])N1c3ccccc3NC(=Nc3cccc(C)c3)C1=N2 ZINC000053335078 554340721 /nfs/dbraw/zinc/34/07/21/554340721.db2.gz YTBOOTAHBINLTQ-MUUNZHRXSA-N -1 3 590.485 7.148 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2cccc(Br)c2)=N[C@H](c2ccc(Cl)cc2)N1 ZINC000053363680 554345841 /nfs/dbraw/zinc/34/58/41/554345841.db2.gz JFPWYBSYYOCSKL-UNMCSNQZSA-N -1 3 520.652 6.793 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2cccc(Br)c2)=N[C@@H](c2ccc(Br)cc2)N1 ZINC000053363698 554346109 /nfs/dbraw/zinc/34/61/09/554346109.db2.gz CKTNIYULMHWDFR-IFMALSPDSA-N -1 3 565.103 6.902 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc(Cl)cc2)=N[C@@H](c2ccc(Br)cc2)N1 ZINC000053363768 554346229 /nfs/dbraw/zinc/34/62/29/554346229.db2.gz XZACGKANWVRSPY-IFMALSPDSA-N -1 3 520.652 6.793 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc(Br)cc2)=N[C@H](c2ccc(Cl)cc2Cl)N1 ZINC000053363895 554346257 /nfs/dbraw/zinc/34/62/57/554346257.db2.gz UGLRRYUSDNLOKW-UNMCSNQZSA-N -1 3 555.097 7.447 50 10 KKCAHM Cc1ccc([C@H]2N=C(c3ccc(Br)cc3)C[C@@H](c3cc(Br)ccc3[O-])N2)c(C)c1 ZINC000053363905 554346499 /nfs/dbraw/zinc/34/64/99/554346499.db2.gz PYBNMMFBBJIFTL-UPVQGACJSA-N -1 3 514.261 6.757 50 10 KKCAHM CCOc1ccc(C2=N[C@H](c3ccc(F)c(Br)c3)N[C@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000053364397 554347012 /nfs/dbraw/zinc/34/70/12/554347012.db2.gz BAXUCGYUXLJKSF-UPVQGACJSA-N -1 3 503.799 6.568 50 10 KKCAHM COc1cccc(C2=N[C@@H](c3ccc(F)c(Br)c3)N[C@@H](c3cc(Br)ccc3[O-])C2)c1 ZINC000053364984 554347587 /nfs/dbraw/zinc/34/75/87/554347587.db2.gz SXEUSXILOIQDNU-FYYLOGMGSA-N -1 3 534.223 6.287 50 10 KKCAHM CC(C)(C)c1ccc(Oc2c([N-]C(=O)c3c(F)c(F)c(F)c(F)c3F)ccc3c2C(=O)c2ccccc2C3=O)cc1 ZINC000100437146 554393077 /nfs/dbraw/zinc/39/30/77/554393077.db2.gz QTCKWOOJSPVXJW-UHFFFAOYSA-N -1 3 565.494 7.500 50 10 KKCAHM COc1ccc(Br)cc1[C@@H]1Nc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2[C@H]2C=CC[C@H]21 ZINC000059646025 554417197 /nfs/dbraw/zinc/41/71/97/554417197.db2.gz OJWQFJGKDAEJQT-LZCXECNNSA-N -1 3 525.468 6.393 50 10 KKCAHM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc1[N+](=O)[O-] ZINC000100834029 554483200 /nfs/dbraw/zinc/48/32/00/554483200.db2.gz KOXKHJRBGYPXGL-IWIPYMOSSA-N -1 3 606.085 6.046 50 10 KKCAHM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cccc2c(NC=C3C(=O)N(c4ccc(C)c(C)c4)N=C3C)cccc12 ZINC000101112531 554642130 /nfs/dbraw/zinc/64/21/30/554642130.db2.gz RNDSIJCWXQVCQW-GKTLAHRSSA-N -1 3 582.708 7.510 50 10 KKCAHM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc1[N+](=O)[O-] ZINC000101129490 554648319 /nfs/dbraw/zinc/64/83/19/554648319.db2.gz DUWGVCNSLMDWBG-OEAKJJBVSA-N -1 3 592.058 5.656 50 10 KKCAHM O=C([N-]N1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S)c1ccccc1Cl ZINC000101129410 554648327 /nfs/dbraw/zinc/64/83/27/554648327.db2.gz NSFCKAUMYBSBLX-HYARGMPZSA-N -1 3 535.025 5.878 50 10 KKCAHM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc1[N+](=O)[O-] ZINC000101129433 554648330 /nfs/dbraw/zinc/64/83/30/554648330.db2.gz KOXKHJRBGYPXGL-BUVRLJJBSA-N -1 3 606.085 6.046 50 10 KKCAHM CN(C)c1ccc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2c2nc3ccc(Cl)cc3c(-c3ccccc3)n2)cc1 ZINC000101895777 554847186 /nfs/dbraw/zinc/84/71/86/554847186.db2.gz DNUUEZXHZDQMAK-PMERELPUSA-N -1 3 597.144 6.743 50 10 KKCAHM Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc(Br)ccc1[O-])N1c3ccccc3N=C(Nc3ccc4c(c3)OCO4)C1=N2 ZINC000102456504 554934537 /nfs/dbraw/zinc/93/45/37/554934537.db2.gz PXGGEQXXBKXFQS-GDLZYMKVSA-N -1 3 619.479 7.173 50 10 KKCAHM Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc(Br)ccc1[O-])N1c3ccccc3N=C(Nc3cc(C)ccc3C)C1=N2 ZINC000102458136 554934810 /nfs/dbraw/zinc/93/48/10/554934810.db2.gz NUXSIQAITRUUKY-SSEXGKCCSA-N -1 3 603.524 8.061 50 10 KKCAHM Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc(Br)ccc1[O-])N1c3ccccc3N=C(Nc3ccc(C)c(Cl)c3)C1=N2 ZINC000102457943 554934815 /nfs/dbraw/zinc/93/48/15/554934815.db2.gz ZBUISMZVJCGOGN-GDLZYMKVSA-N -1 3 623.942 8.406 50 10 KKCAHM O=S(=O)([N-]c1ccc(O)c(C2=C(N3CCOCC3)/C(=C/c3ccc(Br)cc3)CC2)c1)c1ccccc1 ZINC000003170067 571360324 /nfs/dbraw/zinc/36/03/24/571360324.db2.gz PSIZZZQDUCZNOI-DYTRJAOYSA-N -1 3 567.505 5.876 50 10 KKCAHM COC(=O)C[C@@H](c1ccc(-c2nc3ccccc3s2)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253401413 572285386 /nfs/dbraw/zinc/28/53/86/572285386.db2.gz FPDYZLVMJBIEPO-QHCPKHFHSA-N -1 3 601.681 5.241 50 10 KKCAHM O=C(NC(=S)[N-]c1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1I ZINC000002145462 551776113 /nfs/dbraw/zinc/77/61/13/551776113.db2.gz OTTOKNPISLCINO-UHFFFAOYSA-N -1 3 520.779 5.302 50 10 KKCAHM Cc1cc(C(=O)COC(=O)[C@H]([N-]S(=O)(=O)C=Cc2ccccc2)C(C)C)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000003363558 552372209 /nfs/dbraw/zinc/37/22/09/552372209.db2.gz CZGUSEPYUBFWCG-JBXKERDYSA-N -1 3 562.610 5.454 50 10 KKCAHM O=C([O-])c1ccc(Nc2cc(N3CCN(C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003742009 552413544 /nfs/dbraw/zinc/41/35/44/552413544.db2.gz MMUWXZUTOXDAGI-UHFFFAOYSA-N -1 3 522.605 5.936 50 10 KKCAHM COC(=O)c1ccc([C@@]2(C)Nc3ccc(S(=O)(=O)[N-]c4c(C)cccc4C)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000003991827 552425256 /nfs/dbraw/zinc/42/52/56/552425256.db2.gz FQVACMDQHWMCRC-FLFAWLEMSA-N -1 3 502.636 5.891 50 10 KKCAHM COc1cc([C@@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2[O-])c(Br)cc1OC(C)=O ZINC000006196794 552568833 /nfs/dbraw/zinc/56/88/33/552568833.db2.gz GOGFVVHDZWOFKL-JOCHJYFZSA-N -1 3 528.790 5.887 50 10 KKCAHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(OC3CSC3)c1)N2 ZINC000006229269 552571810 /nfs/dbraw/zinc/57/18/10/552571810.db2.gz YCUQMZCGZGWQBP-AHPZMPFVSA-N -1 3 518.704 6.425 50 10 KKCAHM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(-c2ccc(NC=C3C(=O)N(c4ccc(C)c(C)c4)N=C3C)cc2)cc1 ZINC000008398394 552998919 /nfs/dbraw/zinc/99/89/19/552998919.db2.gz FFKCYSJTRDXDSM-XEMPJQOTSA-N -1 3 608.746 8.024 50 10 KKCAHM CCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc(I)c1[O-] ZINC000008440282 553037009 /nfs/dbraw/zinc/03/70/09/553037009.db2.gz HVZXGKVININAMR-AWNIVKPZSA-N -1 3 517.150 5.508 50 10 KKCAHM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2 ZINC000008454101 553067618 /nfs/dbraw/zinc/06/76/18/553067618.db2.gz XKISLGIZBXJDDO-ATLLOTDBSA-N -1 3 519.881 7.583 50 10 KKCAHM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(Sc2ccc(NC=C3C(=O)N(c4cccc(Cl)c4)N=C3C)cc2)cc1 ZINC000008716710 553128876 /nfs/dbraw/zinc/12/88/76/553128876.db2.gz PLUGFVXVQITWCK-CDSIFPFTSA-N -1 3 653.595 8.582 50 10 KKCAHM COc1ccc(-c2coc3c(CN4CCC[C@H](C)C4)c([O-])c(C[N@@H+]4CCC[C@H](C)C4)c([O-])c3c2=O)cc1 ZINC000009034086 553201874 /nfs/dbraw/zinc/20/18/74/553201874.db2.gz IYQRVYVIOCGQIP-PMACEKPBSA-N -1 3 506.643 5.344 50 10 biogenic KKCAHM COc1ccc(-c2coc3c(CN4CCC[C@H](C)C4)c([O-])c(C[N@H+]4CCC[C@H](C)C4)c([O-])c3c2=O)cc1 ZINC000009034086 553201876 /nfs/dbraw/zinc/20/18/76/553201876.db2.gz IYQRVYVIOCGQIP-PMACEKPBSA-N -1 3 506.643 5.344 50 10 biogenic KKCAHM COc1cc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)cc(Br)c1[O-] ZINC000009233140 553224180 /nfs/dbraw/zinc/22/41/80/553224180.db2.gz AHGFKNNUYLEWLU-VGOFMYFVSA-N -1 3 501.221 5.332 50 10 KKCAHM COc1cc([C@@H]2Nc3ccc(S(=O)(=O)[N-]c4ccccc4F)cc3[C@@H]3C=CC[C@@H]32)cc(OC)c1OC ZINC000009557700 553279390 /nfs/dbraw/zinc/27/93/90/553279390.db2.gz ZMQINXOXSHNGTP-MVYHEMRASA-N -1 3 510.587 5.479 50 10 KKCAHM COC(=O)c1c(C)sc(C(=C([O-])c2ccc(Cl)s2)c2sc(C)c(C(=O)OC)c2O)c1O ZINC000012372122 553360673 /nfs/dbraw/zinc/36/06/73/553360673.db2.gz DWRSXTFRUXLFMH-UHFFFAOYSA-N -1 3 501.003 5.141 50 10 KKCAHM COc1ccc(Br)cc1[C@@H]1N=C(c2ccc3c(c2)OCO3)C[C@H](c2cc(Cl)ccc2[O-])N1 ZINC000013831090 553492929 /nfs/dbraw/zinc/49/29/29/553492929.db2.gz AWPVJENCARCDPF-NTKDMRAZSA-N -1 3 515.791 5.768 50 10 KKCAHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccccc2Br)N3)cc1C ZINC000014165974 553505742 /nfs/dbraw/zinc/50/57/42/553505742.db2.gz WQKNCDPGYRULND-YZIHRLCOSA-N -1 3 509.469 6.693 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2ccc(F)c(Br)c2)N1 ZINC000084460174 553677244 /nfs/dbraw/zinc/67/72/44/553677244.db2.gz NMPYAHDHEAPYLY-CVDCTZTESA-N -1 3 548.206 6.008 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc(Cl)cc2)=N[C@@H](c2ccc(Cl)cc2Cl)N1 ZINC000020763976 553696438 /nfs/dbraw/zinc/69/64/38/553696438.db2.gz XYNLEGAGJDARFC-RBBKRZOGSA-N -1 3 510.646 7.337 50 10 KKCAHM CCOc1ccc(C2=N[C@@H](c3ccc(C(F)(F)F)cc3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020764480 553696659 /nfs/dbraw/zinc/69/66/59/553696659.db2.gz SFOBKOZAYLCOKW-LADGPHEKSA-N -1 3 519.361 6.795 50 10 KKCAHM Cc1ccc(C2=N[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020764905 553696962 /nfs/dbraw/zinc/69/69/62/553696962.db2.gz VQCNFYVWJGVIRN-NZQKXSOJSA-N -1 3 500.780 6.247 50 10 KKCAHM Cc1ccc(C2=N[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020764909 553697063 /nfs/dbraw/zinc/69/70/63/553697063.db2.gz VQCNFYVWJGVIRN-REWPJTCUSA-N -1 3 500.780 6.247 50 10 KKCAHM O=C([N-]N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S)c1ccccc1Cl ZINC000097946350 553778682 /nfs/dbraw/zinc/77/86/82/553778682.db2.gz ODOBRVAYOUSVBC-HMAPJEAMSA-N -1 3 551.480 6.392 50 10 KKCAHM CCOc1ccc(N=C(C)c2c(CSc3ccc(Cl)cc3)[n-]n(-c3nc4ccccc4s3)c2=O)cc1 ZINC000100246764 554261379 /nfs/dbraw/zinc/26/13/79/554261379.db2.gz GAICDTBHXVFPGO-UQQQWYQISA-N -1 3 535.094 7.229 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2cccc(Br)c2)=N[C@H](c2ccc(Br)cc2)N1 ZINC000053363705 554346158 /nfs/dbraw/zinc/34/61/58/554346158.db2.gz CKTNIYULMHWDFR-IRLDBZIGSA-N -1 3 565.103 6.902 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc(Br)cc2)=N[C@@H](c2ccc(Cl)cc2Cl)N1 ZINC000053363889 554346194 /nfs/dbraw/zinc/34/61/94/554346194.db2.gz UGLRRYUSDNLOKW-RBBKRZOGSA-N -1 3 555.097 7.447 50 10 KKCAHM Cc1ccc([C@@H]2N=C(c3ccc(Br)cc3)C[C@H](c3cc(Br)ccc3[O-])N2)c(C)c1 ZINC000053363897 554346217 /nfs/dbraw/zinc/34/62/17/554346217.db2.gz PYBNMMFBBJIFTL-ISKFKSNPSA-N -1 3 514.261 6.757 50 10 KKCAHM CCc1ccc(C2=N[C@H](c3ccc(Cl)cc3Cl)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364343 554346980 /nfs/dbraw/zinc/34/69/80/554346980.db2.gz QJKBWCLVOQPNDN-VWNXMTODSA-N -1 3 504.255 7.246 50 10 KKCAHM COc1ccc([C@@H]2N=C(c3ccc4c(c3)OCO4)C[C@@H](c3cc(Br)ccc3[O-])N2)cc1Br ZINC000053364296 554347035 /nfs/dbraw/zinc/34/70/35/554347035.db2.gz PHKPRMVOAOGSBX-YADARESESA-N -1 3 560.242 5.877 50 10 KKCAHM CCOc1ccc(C2=N[C@H](c3cc(Br)ccc3F)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364370 554347040 /nfs/dbraw/zinc/34/70/40/554347040.db2.gz QDXLKNSAXGIUBW-VWNXMTODSA-N -1 3 548.250 6.678 50 10 KKCAHM [O-]c1ccc(Cl)cc1[C@H]1CC(c2cccc(Br)c2)=N[C@H](c2ccc(F)c(Br)c2)N1 ZINC000053364551 554347260 /nfs/dbraw/zinc/34/72/60/554347260.db2.gz CQOTUWAYKFLCED-IRLDBZIGSA-N -1 3 538.642 6.932 50 10 KKCAHM [O-]c1ccc(Cl)cc1[C@@H]1CC(c2cccc(Br)c2)=N[C@H](c2ccc(F)c(Br)c2)N1 ZINC000053364554 554347333 /nfs/dbraw/zinc/34/73/33/554347333.db2.gz CQOTUWAYKFLCED-UNMCSNQZSA-N -1 3 538.642 6.932 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2cccc(Br)c2)=N[C@H](c2ccc(F)c(Br)c2)N1 ZINC000053364522 554347366 /nfs/dbraw/zinc/34/73/66/554347366.db2.gz ILURMRDPEDIQAK-UNMCSNQZSA-N -1 3 583.093 7.041 50 10 KKCAHM COc1cccc([C@@H]2Nc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3[C@H]3C=CC[C@@H]32)c1OC ZINC000059646017 554416852 /nfs/dbraw/zinc/41/68/52/554416852.db2.gz LQQIXQDMWOHGAZ-ZYLNGJIFSA-N -1 3 530.568 6.350 50 10 KKCAHM COc1ccc(Br)cc1[C@@H]1Nc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2[C@@H]2C=CC[C@@H]21 ZINC000059646020 554417176 /nfs/dbraw/zinc/41/71/76/554417176.db2.gz OJWQFJGKDAEJQT-YZIHRLCOSA-N -1 3 525.468 6.393 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc(Br)cc2)=N[C@@H](c2ccc(F)cc2)N1 ZINC000063732056 554510417 /nfs/dbraw/zinc/51/04/17/554510417.db2.gz ALZJEZFFBVWKGI-IFMALSPDSA-N -1 3 504.197 6.279 50 10 KKCAHM CN(C)c1ccc([C@@H]2NN(C(=O)c3cccc(Br)c3)C3=C([O-])N(c4ccc(Cl)cc4Cl)C(=O)[C@H]32)cc1 ZINC000101098789 554585541 /nfs/dbraw/zinc/58/55/41/554585541.db2.gz ODEJYUFPSLIZTF-VABKMULXSA-N -1 3 588.289 5.082 50 10 KKCAHM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(-c2ccc(NC=C3C(=O)N(c4cccc(Cl)c4)N=C3C)cc2)cc1 ZINC000101114315 554642507 /nfs/dbraw/zinc/64/25/07/554642507.db2.gz GAWSSVXCKHIBIV-GKTLAHRSSA-N -1 3 621.528 8.097 50 10 KKCAHM Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc(Br)ccc1[O-])N1c3ccccc3NC(=Nc3ccc(Cl)cc3)C1=N2 ZINC000102454912 554934365 /nfs/dbraw/zinc/93/43/65/554934365.db2.gz IPYFZXSHTTYHEO-MUUNZHRXSA-N -1 3 609.915 8.098 50 10 KKCAHM COc1ccc(C(=O)[C@@H]2[C@@H](c3cc(Br)ccc3[O-])C3(C(=O)c4ccccc4C3=O)[C@H]3c4ccccc4C=NN32)cc1 ZINC000104009201 571371134 /nfs/dbraw/zinc/37/11/34/571371134.db2.gz MNIUKVOKVGMRGA-OYKXOOMRSA-N -1 3 607.460 5.968 50 10 KKCAHM O=C1C2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3[O-])[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000137910334 571450859 /nfs/dbraw/zinc/45/08/59/571450859.db2.gz HLDCJIGZVGRJGB-SONWIMMPSA-N -1 3 505.357 5.903 50 10 KKCAHM O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Cl)N2 ZINC000169617881 571554031 /nfs/dbraw/zinc/55/40/31/571554031.db2.gz OLLWYMQKAZZLOQ-IECBHUPTSA-N -1 3 504.961 6.986 50 10 KKCAHM CC(=O)N1c2ccccc2C(c2ccccc2)(c2ccccc2)O[C@H]1c1cc(Br)ccc1[O-] ZINC000253471432 572289766 /nfs/dbraw/zinc/28/97/66/572289766.db2.gz RVYIWWABGMVWDT-MHZLTWQESA-N -1 3 500.392 6.529 50 10 KKCAHM CCn1c([O-])c(C=CC=C2CCC(C=CC=C3C(=O)N(CC)C(=S)N(CC)C3=O)=C2c2ccccc2)c(=O)n(CC)c1=S ZINC000685944552 1070943835 /nfs/dbraw/zinc/94/38/35/1070943835.db2.gz LVSMIGDAEWNIAE-ARYUAFDSSA-N -1 3 616.809 5.790 50 10 KKCAHM CCn1c([O-])c(C=C/C=C2\CCC(C=CC=C3C(=O)N(CC)C(=S)N(CC)C3=O)=C2c2ccccc2)c(=O)n(CC)c1=S ZINC000685944552 1070943842 /nfs/dbraw/zinc/94/38/42/1070943842.db2.gz LVSMIGDAEWNIAE-ARYUAFDSSA-N -1 3 616.809 5.790 50 10 KKCAHM COc1ccc(-c2c(C)[nH]nc2-c2ccc(OCC(=O)Nn3c4c(c5ccc(OC)c(OC)c5c3=O)C(=O)c3ccccc3-4)cc2[O-])cc1OC ZINC000824605341 1071284502 /nfs/dbraw/zinc/28/45/02/1071284502.db2.gz UDAXWKJIQUIXBX-UHFFFAOYSA-N -1 3 688.693 5.468 50 10 KKCAHM Cc1cc(C(=O)COC(=O)[C@@H]([N-]S(=O)(=O)C=Cc2ccccc2)C(C)C)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000102778028 1071303500 /nfs/dbraw/zinc/30/35/00/1071303500.db2.gz NNWWWOVQSPDEHM-VMPOVSTKSA-N -1 3 560.619 5.036 50 10 KKCAHM CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2cc(Br)ccc2[O-])n1 ZINC000000653971 551513389 /nfs/dbraw/zinc/51/33/89/551513389.db2.gz VRRSSQRHDRPWHH-OAQYLSRUSA-N -1 3 534.370 5.424 50 10 KKCAHM CCOC(=O)c1oc2c(cc(CC)c([O-])c2CN2CCC[C@@H](C)C2)c(=O)c1-c1nc2ccccc2s1 ZINC000001816793 551707897 /nfs/dbraw/zinc/70/78/97/551707897.db2.gz QWSMCSSCNFKCRH-MRXNPFEDSA-N -1 3 506.624 5.746 50 10 KKCAHM O=C([N-]N1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S)c1ccccc1Cl ZINC000002688161 552157403 /nfs/dbraw/zinc/15/74/03/552157403.db2.gz RRGQBSWXJQUKSD-HYARGMPZSA-N -1 3 595.931 6.501 50 10 KKCAHM Cc1cccc(N2C(=O)c3cc(I)ccc3N[C@@H]2c2c([O-])ccc3ccccc32)c1 ZINC000002744871 552172917 /nfs/dbraw/zinc/17/29/17/552172917.db2.gz NFUKIXGFYWHPCD-DEOSSOPVSA-N -1 3 506.343 6.230 50 10 KKCAHM O=C(NN1C(=O)c2cc(I)ccc2N[C@@H]1c1cc(Br)ccc1[O-])c1ccc(Cl)cc1 ZINC000002744773 552172945 /nfs/dbraw/zinc/17/29/45/552172945.db2.gz TYHRIPXLKSIYTP-IBGZPJMESA-N -1 3 598.622 5.324 50 10 KKCAHM O=C(NN1C(=O)c2cc(Br)ccc2N[C@@H]1c1c([O-])ccc2ccccc21)c1ccc(OCc2ccccc2)cc1 ZINC000002747123 552174190 /nfs/dbraw/zinc/17/41/90/552174190.db2.gz XFYLSCIGPXTTGA-PMERELPUSA-N -1 3 594.465 6.798 50 10 KKCAHM COC(=O)c1ccc([C@@]2(C)Nc3ccc(S(=O)(=O)[N-]c4c(C)cccc4C)cc3[C@H]3C=CC[C@@H]32)cc1 ZINC000003991825 552425250 /nfs/dbraw/zinc/42/52/50/552425250.db2.gz FQVACMDQHWMCRC-OBZNHSRCSA-N -1 3 502.636 5.891 50 10 KKCAHM CCCCCCc1cc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c(CN(CC)CCCC)c1[O-] ZINC000004289784 552456419 /nfs/dbraw/zinc/45/64/19/552456419.db2.gz FWSIUSPULGLNKG-UHFFFAOYSA-N -1 3 547.658 8.671 50 10 KKCAHM O=S(=O)([N-]c1cccc2ccccc21)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1Br)N2 ZINC000006038794 552520963 /nfs/dbraw/zinc/52/09/63/552520963.db2.gz JCQQXKPXIBFDRH-DQCZWYHMSA-N -1 3 531.475 7.230 50 10 KKCAHM COc1cc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc(I)c1[O-] ZINC000006821592 552973210 /nfs/dbraw/zinc/97/32/10/552973210.db2.gz QKBZFIQBPGJRGX-LFYBBSHMSA-N -1 3 503.123 5.118 50 10 KKCAHM COc1cc(C(=O)N[C@H](c2ccc(Cl)cc2)c2cc(Cl)c3cccnc3c2[O-])cc(OC)c1OC ZINC000008583611 553080267 /nfs/dbraw/zinc/08/02/67/553080267.db2.gz SIUMFUGOFYRJIX-JOCHJYFZSA-N -1 3 513.377 5.792 50 10 biogenic KKCAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(Sc2ccc(NC=C3C(=O)N(c4ccccc4)N=C3C)cc2)cc1 ZINC000008716738 553128887 /nfs/dbraw/zinc/12/88/87/553128887.db2.gz KFEBYXJXGYSAOF-RYJWMXFHSA-N -1 3 584.705 7.275 50 10 KKCAHM CCOC(=O)c1[n-]c2ccc(F)cc2c1/N=N/N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000009396868 553255208 /nfs/dbraw/zinc/25/52/08/553255208.db2.gz PEPPTAZGAVLWTB-ULIFNZDWSA-N -1 3 500.574 6.131 50 10 KKCAHM COc1ccc([C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000009504614 553275573 /nfs/dbraw/zinc/27/55/73/553275573.db2.gz GRDMPKZIPUXPQJ-QHCPKHFHSA-N -1 3 508.958 5.148 50 10 biogenic KKCAHM [O-]c1ccc(Cl)cc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2ccc(F)c(Br)c2)N1 ZINC000013831093 553492895 /nfs/dbraw/zinc/49/28/95/553492895.db2.gz PWHOGYMLSRBVHI-XXBNENTESA-N -1 3 503.755 5.898 50 10 KKCAHM COc1cc([C@H](c2cc(Cl)c3cccnc3c2[O-])N2CCN(c3ccccc3)CC2)cc(OC)c1OC ZINC000019902798 553632855 /nfs/dbraw/zinc/63/28/55/553632855.db2.gz YDEISYFAMGRJDK-HHHXNRCGSA-N -1 3 520.029 5.531 50 10 KKCAHM O=C([N-]N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S)c1ccccc1Cl ZINC000097946351 553778744 /nfs/dbraw/zinc/77/87/44/553778744.db2.gz RRGQBSWXJQUKSD-HMAPJEAMSA-N -1 3 595.931 6.501 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2ccc(Br)cc2)N1 ZINC000038141700 554265173 /nfs/dbraw/zinc/26/51/73/554265173.db2.gz KGFYWZORBYMPPZ-XXBNENTESA-N -1 3 530.216 5.868 50 10 KKCAHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@@H](c2ccccc2Br)N3)cc1C ZINC000043765334 554300059 /nfs/dbraw/zinc/30/00/59/554300059.db2.gz WQKNCDPGYRULND-SWYRRKHMSA-N -1 3 509.469 6.693 50 10 KKCAHM CCOc1ccc(C2=N[C@H](c3ccc(Br)cc3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053363115 554345863 /nfs/dbraw/zinc/34/58/63/554345863.db2.gz CWQWMEPNDBDINV-VWNXMTODSA-N -1 3 530.260 6.538 50 10 KKCAHM CCc1ccc(C2=N[C@H](c3ccc(Br)cc3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053363214 554345877 /nfs/dbraw/zinc/34/58/77/554345877.db2.gz RHQBIZZVISSJJP-VWNXMTODSA-N -1 3 514.261 6.702 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc(Br)cc2)=N[C@H](c2ccc(F)cc2)N1 ZINC000053363049 554345883 /nfs/dbraw/zinc/34/58/83/554345883.db2.gz ALZJEZFFBVWKGI-IRLDBZIGSA-N -1 3 504.197 6.279 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2cccc(Br)c2)=N[C@H](c2ccc(Cl)cc2Cl)N1 ZINC000053363689 554346061 /nfs/dbraw/zinc/34/60/61/554346061.db2.gz JAKOTBZEDNFTNQ-IRLDBZIGSA-N -1 3 555.097 7.447 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc(Cl)cc2)=N[C@H](c2ccc(Br)cc2)N1 ZINC000053363778 554346131 /nfs/dbraw/zinc/34/61/31/554346131.db2.gz XZACGKANWVRSPY-UNMCSNQZSA-N -1 3 520.652 6.793 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc(Br)cc2)=N[C@@H](c2ccc(Cl)cc2Cl)N1 ZINC000053363888 554346165 /nfs/dbraw/zinc/34/61/65/554346165.db2.gz UGLRRYUSDNLOKW-IFMALSPDSA-N -1 3 555.097 7.447 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc(Br)cc2)=N[C@H](c2ccc(Cl)cc2)N1 ZINC000053363879 554346209 /nfs/dbraw/zinc/34/62/09/554346209.db2.gz XZGKMKKOHIAXJV-IRLDBZIGSA-N -1 3 520.652 6.793 50 10 KKCAHM CCOc1ccc(C2=N[C@@H](c3ccc(F)c(Br)c3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364302 554346929 /nfs/dbraw/zinc/34/69/29/554346929.db2.gz PYUNEZIHCYKYNM-ISKFKSNPSA-N -1 3 548.250 6.678 50 10 KKCAHM CCOc1ccc(C2=N[C@@H](c3ccc(F)c(Br)c3)N[C@@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000053364387 554346996 /nfs/dbraw/zinc/34/69/96/554346996.db2.gz BAXUCGYUXLJKSF-ISKFKSNPSA-N -1 3 503.799 6.568 50 10 KKCAHM CCc1ccc(C2=N[C@H](c3ccc(Cl)cc3Cl)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364344 554347000 /nfs/dbraw/zinc/34/70/00/554347000.db2.gz QJKBWCLVOQPNDN-UPVQGACJSA-N -1 3 504.255 7.246 50 10 KKCAHM Cc1nn(-c2ccccc2)c2c1[C@H](c1cc(Br)ccc1[O-])N1c3ccccc3NC(=Nc3ccc(Cl)cc3)C1=N2 ZINC000102454918 554934378 /nfs/dbraw/zinc/93/43/78/554934378.db2.gz IPYFZXSHTTYHEO-NDEPHWFRSA-N -1 3 609.915 8.098 50 10 KKCAHM Cc1nn(-c2ccccn2)c2c1[C@@H](c1cc(Br)ccc1[O-])N1c3ccccc3N=C(Nc3cc(C)cc(C)c3)C1=N2 ZINC000103558412 555447248 /nfs/dbraw/zinc/44/72/48/555447248.db2.gz CMSWIUJUZDGWHR-GDLZYMKVSA-N -1 3 604.512 7.456 50 10 KKCAHM CC1=NN(c2ccc(C)cc2C)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1=O ZINC000103694020 555463593 /nfs/dbraw/zinc/46/35/93/555463593.db2.gz CSFKWVYTOSXQPC-VULFUBBASA-N -1 3 550.659 5.122 50 10 KKCAHM O=C1[C@@H]2C(=C([O-])N1c1cccc3ccccc31)ON(c1ccccc1)[C@H]2c1cc(Br)ccc1O ZINC000136131270 571449160 /nfs/dbraw/zinc/44/91/60/571449160.db2.gz SWBPFEITFKORFY-CCDWMCETSA-N -1 3 515.363 5.359 50 10 KKCAHM CC[C@@H]1CCCCN1Cc1c([O-])c(C[N@@H+]2CCCC[C@H]2CC)c([O-])c2c(=O)cc(-c3ccccc3)oc12 ZINC000251619849 572259534 /nfs/dbraw/zinc/25/95/34/572259534.db2.gz DYXAVASMACJLPD-DHIUTWEWSA-N -1 3 504.671 6.400 50 10 KKCAHM CC[C@@H]1CCCCN1Cc1c([O-])c(C[N@H+]2CCCC[C@H]2CC)c([O-])c2c(=O)cc(-c3ccccc3)oc12 ZINC000251619849 572259535 /nfs/dbraw/zinc/25/95/35/572259535.db2.gz DYXAVASMACJLPD-DHIUTWEWSA-N -1 3 504.671 6.400 50 10 KKCAHM CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccc(Cl)cc1)N1CCN(CC)CC1)c([O-])c1ccccc21 ZINC000000952050 551589521 /nfs/dbraw/zinc/58/95/21/551589521.db2.gz SHOQOPCLRWUDPD-AREMUKBSSA-N -1 3 507.030 6.157 50 10 KKCAHM Cc1cc(C(=O)CSc2n[n-]c(COc3ccccc3C)n2)c(C)n1-c1ccc(Br)cc1 ZINC000002655392 552148869 /nfs/dbraw/zinc/14/88/69/552148869.db2.gz PFOBEVWGJDUFHO-UHFFFAOYSA-N -1 3 511.445 5.837 50 10 KKCAHM O=C([N-]N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S)c1ccccc1Cl ZINC000002688149 552157119 /nfs/dbraw/zinc/15/71/19/552157119.db2.gz ULEGJWHRVCUJLX-ONUIUJJFSA-N -1 3 567.095 6.892 50 10 KKCAHM Cc1cc(C(=O)COC(=O)c2cc(S(=O)(=O)[N-]CC(C)C)c(Cl)cc2Cl)c(C)n1-c1ccccc1 ZINC000003297051 552343520 /nfs/dbraw/zinc/34/35/20/552343520.db2.gz IRIOZATXHBSKBW-UHFFFAOYSA-N -1 3 537.465 5.375 50 10 KKCAHM CCOc1cc(C=C2C(=O)N(c3ccccc3C)C(=O)N(c3ccccc3C)C2=O)cc(Br)c1[O-] ZINC000003667253 552409513 /nfs/dbraw/zinc/40/95/13/552409513.db2.gz OTECFYSKBGUUIC-UHFFFAOYSA-N -1 3 535.394 5.754 50 10 KKCAHM CC[C@H]1CCCCN1Cc1c([O-])ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc21 ZINC000003958521 552423886 /nfs/dbraw/zinc/42/38/86/552423886.db2.gz BOUQARGBDDYTSO-AWEZNQCLSA-N -1 3 526.349 6.837 50 10 KKCAHM CCCCCCc1cc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c(CN2CCCCCC2)c1[O-] ZINC000004289785 552456367 /nfs/dbraw/zinc/45/63/67/552456367.db2.gz ZSMRZVAYOVVQNF-UHFFFAOYSA-N -1 3 545.642 8.425 50 10 KKCAHM C[C@@H]1CCCCN1Cc1c([O-])ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)oc21 ZINC000004290041 552456431 /nfs/dbraw/zinc/45/64/31/552456431.db2.gz ZHAOVJFAUYUESK-GOSISDBHSA-N -1 3 509.524 7.351 50 10 KKCAHM CCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2cc(Br)ccc2[O-])cc1 ZINC000006148504 552549372 /nfs/dbraw/zinc/54/93/72/552549372.db2.gz QXXBUWYESTWOHZ-SSEXGKCCSA-N -1 3 603.524 8.007 50 10 KKCAHM COc1ccc(Br)cc1[C@H]1Nc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2[C@H]2C=CC[C@H]21 ZINC000008454113 553067608 /nfs/dbraw/zinc/06/76/08/553067608.db2.gz OJWQFJGKDAEJQT-UZINWLIJSA-N -1 3 525.468 6.393 50 10 KKCAHM CCOC(=O)c1oc2c(cc(CC)c([O-])c2CN2CCCC[C@@H]2C)c(=O)c1-c1nc2ccccc2n1C ZINC000008740644 553132362 /nfs/dbraw/zinc/13/23/62/553132362.db2.gz SYHXUTAPPGWGAK-KRWDZBQOSA-N -1 3 503.599 5.166 50 10 KKCAHM Cc1nn(-c2ccccn2)c2c1[C@@H](c1cc(Br)ccc1[O-])N1c3ccccc3NC(=O)C1=N2 ZINC000008741308 553132785 /nfs/dbraw/zinc/13/27/85/553132785.db2.gz BDUNSGMYADRGAQ-OAQYLSRUSA-N -1 3 501.344 5.285 50 10 KKCAHM C[C@H]1CCCN(Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc32)C1 ZINC000009282031 553233864 /nfs/dbraw/zinc/23/38/64/553233864.db2.gz DASSVJZNQTWVBA-ZDUSSCGKSA-N -1 3 512.322 6.304 50 10 KKCAHM CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@@H](c2ccc(C(C)C)cc2)N2CCCCC2)c1[O-] ZINC000011867322 553347854 /nfs/dbraw/zinc/34/78/54/553347854.db2.gz DWZIVZXZUPFRTC-AREMUKBSSA-N -1 3 502.680 7.192 50 10 KKCAHM COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2O)c2c(Cl)cccc2Cl)c1[O-] ZINC000012372126 553360670 /nfs/dbraw/zinc/36/06/70/553360670.db2.gz HHTMOEGWJVWPCL-UHFFFAOYSA-N -1 3 501.409 5.898 50 10 KKCAHM O=C1[C@H]2C(=C([O-])N1c1cccc3ccccc31)ON(c1ccccc1)[C@@H]2c1cc(Br)ccc1O ZINC000013768801 553489195 /nfs/dbraw/zinc/48/91/95/553489195.db2.gz SWBPFEITFKORFY-UBFVSLLYSA-N -1 3 515.363 5.359 50 10 KKCAHM COc1ccc(Br)cc1[C@@H]1N=C(c2ccc3c(c2)OCO3)C[C@@H](c2cc(Cl)ccc2[O-])N1 ZINC000013831092 553492899 /nfs/dbraw/zinc/49/28/99/553492899.db2.gz AWPVJENCARCDPF-YADARESESA-N -1 3 515.791 5.768 50 10 KKCAHM O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Cl)N2 ZINC000014166073 553505774 /nfs/dbraw/zinc/50/57/74/553505774.db2.gz OLLWYMQKAZZLOQ-YDIMBITNSA-N -1 3 504.961 6.986 50 10 KKCAHM CC(C)N1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(Br)c2[O-])N3)C1 ZINC000015946324 553544452 /nfs/dbraw/zinc/54/44/52/553544452.db2.gz AATCCSJFDMHGLJ-INIZCTEOSA-N -1 3 501.244 5.174 50 10 KKCAHM COc1ccc(C2=N[C@@H](c3ccc(Br)cc3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020763033 553696130 /nfs/dbraw/zinc/69/61/30/553696130.db2.gz UDQVFDHGZAWUGK-FYYLOGMGSA-N -1 3 516.233 6.148 50 10 KKCAHM CCOc1ccc(C2=N[C@H](c3ccc(Cl)cc3Cl)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020763922 553696416 /nfs/dbraw/zinc/69/64/16/553696416.db2.gz IGLPEVYRQKXAIM-UPVQGACJSA-N -1 3 520.254 7.083 50 10 KKCAHM COc1cccc(C2=N[C@H](c3ccc(Br)cc3)N[C@H](c3cc(Br)ccc3[O-])C2)c1 ZINC000020763704 553696445 /nfs/dbraw/zinc/69/64/45/553696445.db2.gz QCEDCISREFBBQL-GMAHTHKFSA-N -1 3 516.233 6.148 50 10 KKCAHM COc1ccc(C2=N[C@@H](c3ccc(OC)c(Br)c3)N[C@@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000020764589 553696669 /nfs/dbraw/zinc/69/66/69/553696669.db2.gz OWTWLCAOBBFYKB-ZJSXRUAMSA-N -1 3 501.808 6.048 50 10 KKCAHM [O-]c1ccc(Cl)cc1[C@H]1CC(c2cccc(Br)c2)=N[C@@H](c2ccc(Cl)cc2Cl)N1 ZINC000020764756 553696709 /nfs/dbraw/zinc/69/67/09/553696709.db2.gz NMUNCMRMEQVZEP-IFMALSPDSA-N -1 3 510.646 7.337 50 10 KKCAHM COc1ccc(C2=N[C@@H](c3cc(Br)ccc3OC)N[C@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000020764581 553696732 /nfs/dbraw/zinc/69/67/32/553696732.db2.gz BTIJGNUIDWJPPH-XUZZJYLKSA-N -1 3 501.808 6.048 50 10 KKCAHM O=C(c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1)N1N=C(c2ccccc2)C[C@@H]1c1cc(Br)ccc1[O-] ZINC000097949115 553799718 /nfs/dbraw/zinc/79/97/18/553799718.db2.gz LREFTQLPKXCINW-HXUWFJFHSA-N -1 3 646.876 7.590 50 10 KKCAHM O=C(c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1)N1N=C(c2ccccc2)C[C@H]1c1cc(Br)ccc1[O-] ZINC000097949114 553799810 /nfs/dbraw/zinc/79/98/10/553799810.db2.gz LREFTQLPKXCINW-FQEVSTJZSA-N -1 3 646.876 7.590 50 10 KKCAHM CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Br)c1OCc1cccc2ccccc21 ZINC000097966252 553907754 /nfs/dbraw/zinc/90/77/54/553907754.db2.gz UNFWEFYJNWUJNW-LPYMAVHISA-N -1 3 525.424 5.686 50 10 KKCAHM Cc1[n-]n(-c2ccccc2C)c(=O)c1C=Nc1ccc(-c2ccc(NC=C3C(=O)N(c4ccccc4C)N=C3C)cc2)cc1 ZINC000033354624 553930435 /nfs/dbraw/zinc/93/04/35/553930435.db2.gz XKHXGOWITUUKAF-RWRHWQIFSA-N -1 3 580.692 7.407 50 10 KKCAHM Cc1cc(C(=O)COC(=O)[C@@H]([N-]S(=O)(=O)C=Cc2ccccc2)C(C)C)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000097981258 553992594 /nfs/dbraw/zinc/99/25/94/553992594.db2.gz NNWWWOVQSPDEHM-BOMYWPOKSA-N -1 3 560.619 5.036 50 10 KKCAHM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(-c2ccc(NC=C3C(=O)N(c4ccc(C)c(C)c4)N=C3C)cc2)cc1 ZINC000100040984 554192287 /nfs/dbraw/zinc/19/22/87/554192287.db2.gz FFKCYSJTRDXDSM-JTOYJDTJSA-N -1 3 608.746 8.024 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2ccc(Br)cc2)N1 ZINC000038141701 554265210 /nfs/dbraw/zinc/26/52/10/554265210.db2.gz KGFYWZORBYMPPZ-AUSIDOKSSA-N -1 3 530.216 5.868 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2cccc(Br)c2)=N[C@@H](c2ccc(Cl)cc2)N1 ZINC000053363674 554345800 /nfs/dbraw/zinc/34/58/00/554345800.db2.gz JFPWYBSYYOCSKL-RBBKRZOGSA-N -1 3 520.652 6.793 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2cccc(Br)c2)=N[C@H](c2ccc(Cl)cc2Cl)N1 ZINC000053363693 554346095 /nfs/dbraw/zinc/34/60/95/554346095.db2.gz JAKOTBZEDNFTNQ-UNMCSNQZSA-N -1 3 555.097 7.447 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc(Br)cc2)=N[C@H](c2ccc(Br)cc2)N1 ZINC000053363729 554346201 /nfs/dbraw/zinc/34/62/01/554346201.db2.gz GNYLJVMMFAHJJY-IRLDBZIGSA-N -1 3 565.103 6.902 50 10 KKCAHM CCOc1ccc(C2=N[C@H](c3ccc(F)c(Br)c3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364306 554346960 /nfs/dbraw/zinc/34/69/60/554346960.db2.gz PYUNEZIHCYKYNM-VWNXMTODSA-N -1 3 548.250 6.678 50 10 KKCAHM CCOc1ccc(C2=N[C@@H](c3cc(Br)ccc3OC)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364312 554346992 /nfs/dbraw/zinc/34/69/92/554346992.db2.gz ASERXXSQARFFFL-RCZVLFRGSA-N -1 3 560.286 6.547 50 10 KKCAHM COc1ccc(Br)cc1[C@H]1N=C(c2cccc(Br)c2)C[C@H](c2cc(Cl)ccc2[O-])N1 ZINC000053364562 554347386 /nfs/dbraw/zinc/34/73/86/554347386.db2.gz FKLRUFGZGQXRQV-OFNKIYASSA-N -1 3 550.678 6.802 50 10 KKCAHM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1Br)N2 ZINC000059646060 554417207 /nfs/dbraw/zinc/41/72/07/554417207.db2.gz FXEBNUNYCFOAEN-MPCDZSKCSA-N -1 3 529.887 7.038 50 10 KKCAHM COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3[N-]C(=O)c3ccc(Br)o3)CC2)cc1 ZINC000101917228 554850585 /nfs/dbraw/zinc/85/05/85/554850585.db2.gz MZDBEOJKBJVHFV-UHFFFAOYSA-N -1 3 524.371 5.012 50 10 KKCAHM CC[C@@H]1CCCCN1Cc1c([O-])c(C[N@@H+]2CCCC[C@@H]2CC)c([O-])c2c(=O)cc(-c3ccccc3)oc12 ZINC000102808247 555073801 /nfs/dbraw/zinc/07/38/01/555073801.db2.gz DYXAVASMACJLPD-XZOQPEGZSA-N -1 3 504.671 6.400 50 10 biogenic KKCAHM CC[C@@H]1CCCCN1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2CC)c([O-])c2c(=O)cc(-c3ccccc3)oc12 ZINC000102808247 555073802 /nfs/dbraw/zinc/07/38/02/555073802.db2.gz DYXAVASMACJLPD-XZOQPEGZSA-N -1 3 504.671 6.400 50 10 biogenic KKCAHM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1Cl)N2 ZINC000107178947 571419826 /nfs/dbraw/zinc/41/98/26/571419826.db2.gz XKISLGIZBXJDDO-UZEJHQAJSA-N -1 3 519.881 7.583 50 10 KKCAHM CCN(CC)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(Br)ccc2[O-])cc1 ZINC000150433570 571494515 /nfs/dbraw/zinc/49/45/15/571494515.db2.gz CJVCMLCRDAZDKU-YTTGMZPUSA-N -1 3 646.593 8.290 50 10 KKCAHM O=C(COc1ccc(Cl)cc1Cl)[N-]N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S ZINC000001002908 551595717 /nfs/dbraw/zinc/59/57/17/551595717.db2.gz JWBPBLZIJJRVED-CHHVJCJISA-N -1 3 518.241 5.067 50 10 KKCAHM O=C([N-]N1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S)c1ccccc1Cl ZINC000001452655 551676419 /nfs/dbraw/zinc/67/64/19/551676419.db2.gz UBBKFMKSHHPSDW-PXLXIMEGSA-N -1 3 517.035 5.739 50 10 KKCAHM O=C(NN1C(=O)c2cc(Br)ccc2N[C@@H]1c1c([O-])ccc2ccccc21)c1ccc(Cl)cc1 ZINC000002085486 551755134 /nfs/dbraw/zinc/75/51/34/551755134.db2.gz CJXQSSHBHKGZRT-QHCPKHFHSA-N -1 3 522.786 5.873 50 10 KKCAHM O=C([N-]N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S)c1ccccc1Cl ZINC000002682436 552155742 /nfs/dbraw/zinc/15/57/42/552155742.db2.gz CQOUKKMTXNGUOA-HMAPJEAMSA-N -1 3 562.032 5.647 50 10 KKCAHM O=C([N-]N1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)SC1=S)c1ccccc1Cl ZINC000002688142 552157146 /nfs/dbraw/zinc/15/71/46/552157146.db2.gz ISIXDLGUHRPFEN-HYARGMPZSA-N -1 3 562.032 5.647 50 10 KKCAHM O=C(NN1C(=O)c2cc(I)ccc2N[C@@H]1c1c([O-])ccc2ccccc21)c1ccc(Cl)cc1 ZINC000002744860 552172940 /nfs/dbraw/zinc/17/29/40/552172940.db2.gz YQIRIIQPPSJGOQ-QHCPKHFHSA-N -1 3 569.786 5.715 50 10 KKCAHM Cc1cc(C(=O)CSc2nnc([N-]c3ccccc3F)s2)c(C)n1-c1ccc(Br)cc1 ZINC000003309280 552350568 /nfs/dbraw/zinc/35/05/68/552350568.db2.gz YQZBWGGKKYVESE-UHFFFAOYSA-N -1 3 517.449 6.566 50 10 KKCAHM COc1cc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2cc(Cl)c3cccnc3c2[O-])cc(OC)c1OC ZINC000008583610 553080254 /nfs/dbraw/zinc/08/02/54/553080254.db2.gz SIUMFUGOFYRJIX-QFIPXVFZSA-N -1 3 513.377 5.792 50 10 biogenic KKCAHM CC1(C)CCCN(Cc2c([O-])c(C[N@@H+]3CCCC(C)(C)C3)c([O-])c3c(=O)cc(-c4ccccc4)oc23)C1 ZINC000008738293 553130711 /nfs/dbraw/zinc/13/07/11/553130711.db2.gz AWRCCSMODSEXOZ-UHFFFAOYSA-N -1 3 504.671 6.115 50 10 biogenic KKCAHM CC1(C)CCCN(Cc2c([O-])c(C[N@H+]3CCCC(C)(C)C3)c([O-])c3c(=O)cc(-c4ccccc4)oc23)C1 ZINC000008738293 553130713 /nfs/dbraw/zinc/13/07/13/553130713.db2.gz AWRCCSMODSEXOZ-UHFFFAOYSA-N -1 3 504.671 6.115 50 10 biogenic KKCAHM CCOC(=O)c1oc2c(ccc([O-])c2CN2CCC[C@H](C)C2)c(=O)c1-c1ccc(Br)cc1 ZINC000009075522 553207325 /nfs/dbraw/zinc/20/73/25/553207325.db2.gz IFYIQLFBSGDAPQ-HNNXBMFYSA-N -1 3 500.389 5.337 50 10 KKCAHM COc1ccccc1[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1[O-] ZINC000009504608 553275568 /nfs/dbraw/zinc/27/55/68/553275568.db2.gz AYDMGWSDXSDNCR-QHCPKHFHSA-N -1 3 508.958 5.148 50 10 biogenic KKCAHM COc1ccc([C@@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000009504617 553275636 /nfs/dbraw/zinc/27/56/36/553275636.db2.gz GRDMPKZIPUXPQJ-HSZRJFAPSA-N -1 3 508.958 5.148 50 10 biogenic KKCAHM COc1ccc(NC(=O)c2c(C)oc3ccc([O-])c(CN4CCN(Cc5ccccc5)CC4)c32)cc1Cl ZINC000019794040 553616807 /nfs/dbraw/zinc/61/68/07/553616807.db2.gz LSULVCNQIJRSJO-UHFFFAOYSA-N -1 3 520.029 5.679 50 10 KKCAHM CCOC(=O)c1c(C)oc2c1c([C@H](c1ccc(Cl)cc1)N1CCN(CC)CC1)c([O-])c1ccccc21 ZINC000019878956 553629197 /nfs/dbraw/zinc/62/91/97/553629197.db2.gz SHOQOPCLRWUDPD-SANMLTNESA-N -1 3 507.030 6.157 50 10 KKCAHM CCOc1ccc(C2=N[C@@H](c3ccc(Cl)cc3Cl)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020763917 553696337 /nfs/dbraw/zinc/69/63/37/553696337.db2.gz IGLPEVYRQKXAIM-LADGPHEKSA-N -1 3 520.254 7.083 50 10 KKCAHM CCOc1ccc(C2=N[C@@H](c3cc(Br)ccc3OC)N[C@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000020764628 553696632 /nfs/dbraw/zinc/69/66/32/553696632.db2.gz FJGSSBRNIJTKMB-WIOPSUGQSA-N -1 3 515.835 6.438 50 10 KKCAHM CCOc1ccc(C2=N[C@H](c3cc(Br)ccc3OC)N[C@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000020764632 553696675 /nfs/dbraw/zinc/69/66/75/553696675.db2.gz FJGSSBRNIJTKMB-DHLKQENFSA-N -1 3 515.835 6.438 50 10 KKCAHM [O-]c1ccc(Cl)cc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2cc(Br)ccc2F)N1 ZINC000020764843 553697046 /nfs/dbraw/zinc/69/70/46/553697046.db2.gz REUYQEFEHSCAHT-AUSIDOKSSA-N -1 3 503.755 5.898 50 10 KKCAHM CCOc1ccc(C2=N[C@@H](c3cc(Br)ccc3F)N[C@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000020764862 553697077 /nfs/dbraw/zinc/69/70/77/553697077.db2.gz VPOFWIDKIBXCCK-LADGPHEKSA-N -1 3 503.799 6.568 50 10 KKCAHM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(Cl)c(CN2C(=O)c3ccccc3C2=O)c1 ZINC000097944348 553769295 /nfs/dbraw/zinc/76/92/95/553769295.db2.gz NTWKXYFMNTWUJW-XKZIYDEJSA-N -1 3 549.812 5.617 50 10 KKCAHM COc1ccc(C(=O)Oc2ccc(/C=C3\SC(=S)N([N-]C(=O)c4ccccc4Cl)C3=O)cc2)cc1 ZINC000097946050 553776155 /nfs/dbraw/zinc/77/61/55/553776155.db2.gz GVYZXRUQNKNEBA-STZFKDTASA-N -1 3 525.007 5.114 50 10 KKCAHM O=C([N-]N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S)c1ccccc1Cl ZINC000097946349 553778780 /nfs/dbraw/zinc/77/87/80/553778780.db2.gz NSFCKAUMYBSBLX-HMAPJEAMSA-N -1 3 535.025 5.878 50 10 KKCAHM O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1NCc1cc(Br)ccc1[O-] ZINC000027532170 553832010 /nfs/dbraw/zinc/83/20/10/553832010.db2.gz LKJMVHRVTYVMEA-UHFFFAOYSA-N -1 3 501.178 5.038 50 10 KKCAHM CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c([O-])c(O)c1O ZINC000029464717 553845061 /nfs/dbraw/zinc/84/50/61/553845061.db2.gz PQAPVTKIEGUPRN-UHFFFAOYSA-N -1 3 573.711 6.900 50 10 in-vivo KKCAHM Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(CN(Cc2ccccn2)Cc2ccccn2)c1 ZINC000036415342 554224652 /nfs/dbraw/zinc/22/46/52/554224652.db2.gz SAJIFZPINIDYBV-UHFFFAOYSA-N -1 3 530.676 5.685 50 10 KKCAHM Cc1ccc(C2=N[C@@H](c3ccc(Br)cc3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053362871 554345554 /nfs/dbraw/zinc/34/55/54/554345554.db2.gz FIVXQSCFMBHISA-JTHBVZDNSA-N -1 3 500.234 6.448 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@@H](c2ccc(Cl)cc2Cl)N1 ZINC000053363743 554346102 /nfs/dbraw/zinc/34/61/02/554346102.db2.gz JBQSVYGTPABCEM-WMZHIEFXSA-N -1 3 520.210 6.413 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2cccc(Br)c2)=N[C@@H](c2ccc(F)c(Br)c2)N1 ZINC000053364514 554346952 /nfs/dbraw/zinc/34/69/52/554346952.db2.gz ILURMRDPEDIQAK-RBBKRZOGSA-N -1 3 583.093 7.041 50 10 KKCAHM CCc1ccc(C2=N[C@@H](c3ccc(F)c(Br)c3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364355 554347004 /nfs/dbraw/zinc/34/70/04/554347004.db2.gz XBTOEHPNJCAMMY-ISKFKSNPSA-N -1 3 532.251 6.841 50 10 KKCAHM CCOc1ccc(C2=N[C@H](c3cc(Br)ccc3OC)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364316 554347016 /nfs/dbraw/zinc/34/70/16/554347016.db2.gz ASERXXSQARFFFL-RDGATRHJSA-N -1 3 560.286 6.547 50 10 KKCAHM [O-]c1ccc(Cl)cc1[C@H]1CC(c2cccc(Br)c2)=N[C@@H](c2ccc(Br)cc2)N1 ZINC000053364526 554347252 /nfs/dbraw/zinc/34/72/52/554347252.db2.gz NRGHEBWZFTYVKU-IFMALSPDSA-N -1 3 520.652 6.793 50 10 KKCAHM COc1ccc([C@@H]2N=C(c3ccc(C)cc3)C[C@H](c3cc(Br)ccc3[O-])N2)cc1Br ZINC000053364774 554347359 /nfs/dbraw/zinc/34/73/59/554347359.db2.gz KBKYQNCKFHWGJE-ZJSXRUAMSA-N -1 3 530.260 6.457 50 10 KKCAHM CCc1ccc(C2=N[C@@H](c3ccc(OC)c(Br)c3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364760 554347379 /nfs/dbraw/zinc/34/73/79/554347379.db2.gz YEXOXMYBKKNEMF-RCZVLFRGSA-N -1 3 544.287 6.711 50 10 KKCAHM COc1cccc(C2=N[C@H](c3cc(Br)ccc3OC)N[C@H](c3cc(Br)ccc3[O-])C2)c1 ZINC000053364974 554347668 /nfs/dbraw/zinc/34/76/68/554347668.db2.gz ZAPDWRHVIOUGAZ-URXFXBBRSA-N -1 3 546.259 6.157 50 10 KKCAHM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Br)N2 ZINC000059646047 554417142 /nfs/dbraw/zinc/41/71/42/554417142.db2.gz PCPKKVMWYBGMHW-FUMQJTLXSA-N -1 3 529.887 7.038 50 10 KKCAHM Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc1 ZINC000101129425 554648340 /nfs/dbraw/zinc/64/83/40/554648340.db2.gz OLKPQXWRQSRZOH-HZHRSRAPSA-N -1 3 531.062 6.047 50 10 KKCAHM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc1 ZINC000101129431 554648346 /nfs/dbraw/zinc/64/83/46/554648346.db2.gz AOVNXQWQNCNTTG-LFVJCYFKSA-N -1 3 561.088 6.138 50 10 KKCAHM CN(C)c1ccc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2c2nc3ccc(Cl)cc3c(-c3ccccc3)n2)cc1 ZINC000101895782 554847164 /nfs/dbraw/zinc/84/71/64/554847164.db2.gz DNUUEZXHZDQMAK-SSEXGKCCSA-N -1 3 597.144 6.743 50 10 KKCAHM Cc1nn(-c2ccccc2)c2c1[C@H](c1cc(Br)ccc1[O-])N1c3ccccc3N=C(Nc3ccc(C)c(Cl)c3)C1=N2 ZINC000102457939 554934803 /nfs/dbraw/zinc/93/48/03/554934803.db2.gz ZBUISMZVJCGOGN-LJAQVGFWSA-N -1 3 623.942 8.406 50 10 KKCAHM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2 ZINC000111440844 571431984 /nfs/dbraw/zinc/43/19/84/571431984.db2.gz FXEBNUNYCFOAEN-RRQZXNHTSA-N -1 3 529.887 7.038 50 10 KKCAHM O=C1C2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3[O-])[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000137910229 571450919 /nfs/dbraw/zinc/45/09/19/571450919.db2.gz HLDCJIGZVGRJGB-JBRSBNLGSA-N -1 3 505.357 5.903 50 10 KKCAHM CCCCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2cc(Br)ccc2[O-])cc1 ZINC000150437067 571496648 /nfs/dbraw/zinc/49/66/48/571496648.db2.gz PVYJFICRGCBCIP-JGCGQSQUSA-N -1 3 631.578 8.787 50 10 KKCAHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@@H](c2ccccc2Br)N3)cc1C ZINC000169617871 571554020 /nfs/dbraw/zinc/55/40/20/571554020.db2.gz WQKNCDPGYRULND-YPCDYVTLSA-N -1 3 509.469 6.693 50 10 KKCAHM COc1ccc(C(=O)[C@@H]2[C@H](c3cc(Br)ccc3[O-])C3(C(=O)c4ccccc4C3=O)[C@@H]3c4ccccc4C=NN23)cc1 ZINC000248134960 572254895 /nfs/dbraw/zinc/25/48/95/572254895.db2.gz MNIUKVOKVGMRGA-XEVVZDEMSA-N -1 3 607.460 5.968 50 10 KKCAHM COc1cccc([C@@H]2Nc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3[C@@H]3C=CC[C@H]32)c1OC ZINC000000978931 551591430 /nfs/dbraw/zinc/59/14/30/551591430.db2.gz LQQIXQDMWOHGAZ-UMEGOILYSA-N -1 3 530.568 6.350 50 10 KKCAHM O=C(COc1ccc(Cl)cc1Cl)[N-]N1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S ZINC000001808841 551705290 /nfs/dbraw/zinc/70/52/90/551705290.db2.gz SVRBEVALQBSMBR-WCSRMQSCSA-N -1 3 508.235 5.612 50 10 KKCAHM CCSc1nnc2c(n1)O[C@@H](c1cc(O)c([O-])c(Br)c1)Nc1ccc(Br)cc1-2 ZINC000002087001 551756581 /nfs/dbraw/zinc/75/65/81/551756581.db2.gz NKUQWAAUDQSSER-INIZCTEOSA-N -1 3 526.210 5.090 50 10 KKCAHM CCOC(=O)c1c(C)oc2c1c([C@H](c1ccc(Cl)cc1Cl)N1CCC(C(=O)OCC)CC1)c([O-])c1ccccc21 ZINC000002667845 552151988 /nfs/dbraw/zinc/15/19/88/552151988.db2.gz WGSDICMILORQNB-MHZLTWQESA-N -1 3 584.496 7.448 50 10 KKCAHM O=C([N-]N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)SC1=S)c1ccccc1Cl ZINC000002688143 552157153 /nfs/dbraw/zinc/15/71/53/552157153.db2.gz ISIXDLGUHRPFEN-HMAPJEAMSA-N -1 3 562.032 5.647 50 10 KKCAHM Cc1cc(C)c(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)c(C)c1 ZINC000002688167 552157438 /nfs/dbraw/zinc/15/74/38/552157438.db2.gz KDDVIQLHBBWPJX-BUVRLJJBSA-N -1 3 559.116 6.664 50 10 KKCAHM O=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCN(Cc2c([O-])ccc3ccccc32)CC1 ZINC000003396968 552380097 /nfs/dbraw/zinc/38/00/97/552380097.db2.gz SOBBATZAGZJSSS-UHFFFAOYSA-N -1 3 530.271 5.121 50 10 KKCAHM CCOC(=O)c1oc2c(cc(CC)c([O-])c2CN2CCC[C@@H](C)C2)c(=O)c1-c1nc2ccccc2n1C ZINC000008433257 553028558 /nfs/dbraw/zinc/02/85/58/553028558.db2.gz FHVSNLJUXOHYKC-QGZVFWFLSA-N -1 3 503.599 5.023 50 10 KKCAHM COc1ccccc1[C@@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1[O-] ZINC000009504611 553275584 /nfs/dbraw/zinc/27/55/84/553275584.db2.gz AYDMGWSDXSDNCR-HSZRJFAPSA-N -1 3 508.958 5.148 50 10 biogenic KKCAHM COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2O)c2ccccc2C(F)(F)F)c1[O-] ZINC000012372142 553360617 /nfs/dbraw/zinc/36/06/17/553360617.db2.gz HXEMWASJMNQBTO-UHFFFAOYSA-N -1 3 500.516 5.610 50 10 KKCAHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Br)N2 ZINC000014166022 553505751 /nfs/dbraw/zinc/50/57/51/553505751.db2.gz SRPMLMZFQDDCRG-BVFVYWQFSA-N -1 3 509.469 6.693 50 10 KKCAHM COc1cccc([C@@H]2C[C@H](c3cc(Br)ccc3[O-])N[C@@H](c3ccc(Br)cc3)N2)c1 ZINC000020133050 553592234 /nfs/dbraw/zinc/59/22/34/553592234.db2.gz XHGVQCPNPRRARP-XJUOHMSHSA-N -1 3 518.249 5.990 50 10 KKCAHM COc1cccc([C@@H]2C[C@H](c3cc(Br)ccc3[O-])N[C@H](c3ccc(Br)cc3)N2)c1 ZINC000019330652 553613847 /nfs/dbraw/zinc/61/38/47/553613847.db2.gz XHGVQCPNPRRARP-QZNHQXDQSA-N -1 3 518.249 5.990 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc(Cl)cc2)=N[C@@H](c2ccc(Cl)cc2Cl)N1 ZINC000020763980 553696360 /nfs/dbraw/zinc/69/63/60/553696360.db2.gz XYNLEGAGJDARFC-IFMALSPDSA-N -1 3 510.646 7.337 50 10 KKCAHM Cc1ccc(C2=N[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020764901 553696969 /nfs/dbraw/zinc/69/69/69/553696969.db2.gz VQCNFYVWJGVIRN-OFNKIYASSA-N -1 3 500.780 6.247 50 10 KKCAHM CCOc1ccc(C2=N[C@H](c3c(F)cccc3Cl)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020765167 553696984 /nfs/dbraw/zinc/69/69/84/553696984.db2.gz VSGFYTWXQVOXAZ-URXFXBBRSA-N -1 3 503.799 6.568 50 10 KKCAHM CCOc1ccc(C2=N[C@H](c3cc(Br)ccc3F)N[C@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000020764866 553696995 /nfs/dbraw/zinc/69/69/95/553696995.db2.gz VPOFWIDKIBXCCK-UPVQGACJSA-N -1 3 503.799 6.568 50 10 KKCAHM O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2c([O-])ccc3ccccc32)CC1 ZINC000023486682 553787327 /nfs/dbraw/zinc/78/73/27/553787327.db2.gz LYEFDABMFLRXQB-UHFFFAOYSA-N -1 3 518.479 5.090 50 10 KKCAHM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(Sc2ccc(NC=C3C(=O)N(c4ccc(Cl)cc4)N=C3C)cc2)cc1 ZINC000033354234 553928998 /nfs/dbraw/zinc/92/89/98/553928998.db2.gz WBJLLEFIVRCZOU-CDSIFPFTSA-N -1 3 653.595 8.582 50 10 KKCAHM CCc1ccc(C2=N[C@@H](c3cccc(Br)c3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053363588 554345760 /nfs/dbraw/zinc/34/57/60/554345760.db2.gz KVDFKHAYNIFAND-ISKFKSNPSA-N -1 3 514.261 6.702 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2cccc(Br)c2)=N[C@H](c2ccc(Cl)cc2)N1 ZINC000053363677 554345790 /nfs/dbraw/zinc/34/57/90/554345790.db2.gz JFPWYBSYYOCSKL-IRLDBZIGSA-N -1 3 520.652 6.793 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc(Br)cc2)=N[C@H](c2ccc(F)cc2)N1 ZINC000053363054 554345834 /nfs/dbraw/zinc/34/58/34/554345834.db2.gz ALZJEZFFBVWKGI-UNMCSNQZSA-N -1 3 504.197 6.279 50 10 KKCAHM CCc1ccc(C2=N[C@@H](c3ccc(Br)cc3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053363210 554345813 /nfs/dbraw/zinc/34/58/13/554345813.db2.gz RHQBIZZVISSJJP-ISKFKSNPSA-N -1 3 514.261 6.702 50 10 KKCAHM CCc1ccc(C2=N[C@H](c3ccc(Br)cc3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053363217 554345889 /nfs/dbraw/zinc/34/58/89/554345889.db2.gz RHQBIZZVISSJJP-UPVQGACJSA-N -1 3 514.261 6.702 50 10 KKCAHM CCc1ccc(C2=N[C@@H](c3ccc(Br)cc3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053363212 554345896 /nfs/dbraw/zinc/34/58/96/554345896.db2.gz RHQBIZZVISSJJP-LADGPHEKSA-N -1 3 514.261 6.702 50 10 KKCAHM CCc1ccc(C2=N[C@@H](c3ccc(Cl)cc3Cl)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364340 554346988 /nfs/dbraw/zinc/34/69/88/554346988.db2.gz QJKBWCLVOQPNDN-LADGPHEKSA-N -1 3 504.255 7.246 50 10 KKCAHM COc1cccc(C2=N[C@H](c3ccc(F)c(Br)c3)N[C@@H](c3cc(Br)ccc3[O-])C2)c1 ZINC000053364990 554347615 /nfs/dbraw/zinc/34/76/15/554347615.db2.gz SXEUSXILOIQDNU-GGAORHGYSA-N -1 3 534.223 6.287 50 10 KKCAHM COc1ccc([C@@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(Cl)cc4C)cc3[C@@H]3C=CC[C@@H]32)cc1[N+](=O)[O-] ZINC000059646064 554417188 /nfs/dbraw/zinc/41/71/88/554417188.db2.gz UGHZCKSCIPJOTM-GOHWNWGWSA-N -1 3 526.014 6.193 50 10 KKCAHM Cc1nn(-c2ccccc2)c2c1[C@H](c1cc(Br)ccc1[O-])N1c3ccccc3N=C(Nc3ccc4c(c3)OCO4)C1=N2 ZINC000102456508 554934591 /nfs/dbraw/zinc/93/45/91/554934591.db2.gz PXGGEQXXBKXFQS-LJAQVGFWSA-N -1 3 619.479 7.173 50 10 KKCAHM Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc(Br)ccc1[O-])N1c3ccccc3N=C(Nc3cc(C)cc(C)c3)C1=N2 ZINC000102464254 554935516 /nfs/dbraw/zinc/93/55/16/554935516.db2.gz VXKPZCBAMFXVMB-SSEXGKCCSA-N -1 3 603.524 8.061 50 10 KKCAHM COc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@H]3c2cc(Br)ccc2[O-])cc1 ZINC000103562773 555449716 /nfs/dbraw/zinc/44/97/16/555449716.db2.gz JUIUHBKHWOVSTL-MUUNZHRXSA-N -1 3 606.484 6.848 50 10 KKCAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(Sc2ccc(NC=C3C(=O)N(c4ccccc4)N=C3C)cc2)cc1 ZINC000103872902 571368351 /nfs/dbraw/zinc/36/83/51/571368351.db2.gz KFEBYXJXGYSAOF-RWRHWQIFSA-N -1 3 584.705 7.275 50 10 KKCAHM CN(C)c1ccc([C@@H]2NN(C(=O)c3cccc(Br)c3)C3=C([O-])N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]32)cc1 ZINC000104784339 571385981 /nfs/dbraw/zinc/38/59/81/571385981.db2.gz ODEJYUFPSLIZTF-XPWALMASSA-N -1 3 588.289 5.082 50 10 KKCAHM CCOC(=O)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(Br)ccc2[O-])cc1 ZINC000150508986 571519704 /nfs/dbraw/zinc/51/97/04/571519704.db2.gz YWZTVNUOAAKHHB-PMERELPUSA-N -1 3 647.533 7.621 50 10 KKCAHM CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2cc(Br)ccc2[O-])n1 ZINC000000653972 551513446 /nfs/dbraw/zinc/51/34/46/551513446.db2.gz VRRSSQRHDRPWHH-NRFANRHFSA-N -1 3 534.370 5.424 50 10 KKCAHM CCOC(=O)c1oc2c(cc(CC)c([O-])c2CN2CCC(C)CC2)c(=O)c1-c1nc2ccccc2s1 ZINC000001789856 551701469 /nfs/dbraw/zinc/70/14/69/551701469.db2.gz NRWOMRODYAARSS-UHFFFAOYSA-N -1 3 506.624 5.746 50 10 KKCAHM CCOC(=O)c1oc2c(cc(CC)c([O-])c2CN2[C@@H](C)CCC[C@@H]2C)c(=O)c1-c1nc2ccccc2s1 ZINC000001817566 551708143 /nfs/dbraw/zinc/70/81/43/551708143.db2.gz MEBZJBARKPZHQO-IRXDYDNUSA-N -1 3 520.651 6.277 50 10 KKCAHM Cc1cccc(N2C(=O)c3cc(I)ccc3N[C@H]2c2c([O-])ccc3ccccc32)c1 ZINC000002744872 552172935 /nfs/dbraw/zinc/17/29/35/552172935.db2.gz NFUKIXGFYWHPCD-XMMPIXPASA-N -1 3 506.343 6.230 50 10 KKCAHM CN(C)c1ccc([C@@H]2NN(C(=O)c3cccc(Br)c3)C3=C([O-])N(c4ccc(Cl)cc4Cl)C(=O)[C@H]32)cc1 ZINC000002959903 552233512 /nfs/dbraw/zinc/23/35/12/552233512.db2.gz ODEJYUFPSLIZTF-RJGXRXQPSA-N -1 3 588.289 5.082 50 10 KKCAHM CCOc1cc(/C=C2/SC(=S)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1[O-] ZINC000003768678 552415406 /nfs/dbraw/zinc/41/54/06/552415406.db2.gz ROFSRZZTVMKGTN-LICLKQGHSA-N -1 3 511.406 5.418 50 10 KKCAHM CCOC(=O)c1oc2c(ccc([O-])c2CN2CCC[C@@H](C)C2)c(=O)c1-c1ccc(Br)cc1 ZINC000004646201 552470331 /nfs/dbraw/zinc/47/03/31/552470331.db2.gz IFYIQLFBSGDAPQ-OAHLLOKOSA-N -1 3 500.389 5.337 50 10 KKCAHM CC(C)N1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Br)c2[O-])N3)C1 ZINC000015946326 553544413 /nfs/dbraw/zinc/54/44/13/553544413.db2.gz AATCCSJFDMHGLJ-MRXNPFEDSA-N -1 3 501.244 5.174 50 10 KKCAHM COc1cc(Br)c(Br)c([C@@H]2Nc3sc4c(c3C(=O)N2)CC[C@@H](C)C4)c1[O-] ZINC000015947799 553545602 /nfs/dbraw/zinc/54/56/02/553545602.db2.gz YAHYYIUVWKJVFM-QZTNRIJFSA-N -1 3 502.228 5.541 50 10 KKCAHM COc1ccc(C2=N[C@H](c3ccc(Br)cc3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020763048 553696197 /nfs/dbraw/zinc/69/61/97/553696197.db2.gz UDQVFDHGZAWUGK-GMAHTHKFSA-N -1 3 516.233 6.148 50 10 KKCAHM CCOc1ccc(C2=N[C@@H](c3ccc(Cl)cc3Cl)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020763909 553696418 /nfs/dbraw/zinc/69/64/18/553696418.db2.gz IGLPEVYRQKXAIM-ISKFKSNPSA-N -1 3 520.254 7.083 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc(Cl)cc2)=N[C@H](c2ccc(Cl)cc2Cl)N1 ZINC000020763988 553696426 /nfs/dbraw/zinc/69/64/26/553696426.db2.gz XYNLEGAGJDARFC-IRLDBZIGSA-N -1 3 510.646 7.337 50 10 KKCAHM COc1ccc(-c2cc(=O)c3c(C)oc(C)c3c([O-])c2N=Nc2ccc(Br)cc2)cc1OC ZINC000095482133 553702082 /nfs/dbraw/zinc/70/20/82/553702082.db2.gz KSLGIHSAKQFILI-BYYHNAKLSA-N -1 3 509.356 6.978 50 10 KKCAHM Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=Nc1ccc(Cl)c(CN2C(=O)c3ccccc3C2=O)c1 ZINC000097944350 553769358 /nfs/dbraw/zinc/76/93/58/553769358.db2.gz MKNFEVPUWXWAEU-XKZIYDEJSA-N -1 3 596.812 5.459 50 10 KKCAHM Cc1cc(C)c(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)c(C)c1 ZINC000097946353 553778716 /nfs/dbraw/zinc/77/87/16/553778716.db2.gz KDDVIQLHBBWPJX-IWIPYMOSSA-N -1 3 559.116 6.664 50 10 KKCAHM Cc1ccc(NC(=S)NCCN(CCNC(=S)Nc2ccc(C)cc2C)Cc2ccccc2[O-])c(C)c1 ZINC000023936681 553787535 /nfs/dbraw/zinc/78/75/35/553787535.db2.gz PPMIWVHAZNMHPR-UHFFFAOYSA-N -1 3 535.783 5.401 50 10 KKCAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Br)cc(Br)c2OCc2cccc(F)c2)S1 ZINC000097959636 553865155 /nfs/dbraw/zinc/86/51/55/553865155.db2.gz FEQHGGCMWQELIO-FRKPEAEDSA-N -1 3 528.197 5.036 50 10 KKCAHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@H](c2ccccc2Br)N3)cc1C ZINC000035387544 554047180 /nfs/dbraw/zinc/04/71/80/554047180.db2.gz WQKNCDPGYRULND-IPVFLDMMSA-N -1 3 509.469 6.693 50 10 KKCAHM COc1ccc([C@@H]2N=C(c3ccc4c(c3)OCO4)C[C@H](c3cc(Br)ccc3[O-])N2)cc1Br ZINC000053364291 554346669 /nfs/dbraw/zinc/34/66/69/554346669.db2.gz PHKPRMVOAOGSBX-NTKDMRAZSA-N -1 3 560.242 5.877 50 10 KKCAHM CCOc1ccc(C2=N[C@@H](c3cc(Br)ccc3F)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364365 554346946 /nfs/dbraw/zinc/34/69/46/554346946.db2.gz QDXLKNSAXGIUBW-ISKFKSNPSA-N -1 3 548.250 6.678 50 10 KKCAHM Cc1ccc(C2=N[C@@H](c3ccc(F)c(Br)c3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364712 554347304 /nfs/dbraw/zinc/34/73/04/554347304.db2.gz ZBHUDMMTHQOZRG-FYYLOGMGSA-N -1 3 518.224 6.587 50 10 KKCAHM COc1cccc(C2=N[C@@H](c3cc(Br)ccc3OC)N[C@H](c3cc(Br)ccc3[O-])C2)c1 ZINC000053364968 554347600 /nfs/dbraw/zinc/34/76/00/554347600.db2.gz ZAPDWRHVIOUGAZ-XUZZJYLKSA-N -1 3 546.259 6.157 50 10 KKCAHM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1Br)N2 ZINC000059646051 554417228 /nfs/dbraw/zinc/41/72/28/554417228.db2.gz PCPKKVMWYBGMHW-QJMRKGMQSA-N -1 3 529.887 7.038 50 10 KKCAHM CCOc1ccc(-c2c3c(c4ccccc4c([O-])c3CN3CCOCC3)n3c2-c2cc(OCC)c(OCC)cc2CC3)cc1OCC ZINC000102459763 554934996 /nfs/dbraw/zinc/93/49/96/554934996.db2.gz FKONREZOELTNDU-UHFFFAOYSA-N -1 3 636.789 7.817 50 10 KKCAHM COc1ccc(C(=O)[C@@H]2[C@H](c3cc(Br)ccc3[O-])C3(C(=O)c4ccccc4C3=O)[C@H]3c4ccccc4C=NN32)cc1 ZINC000104009195 571371140 /nfs/dbraw/zinc/37/11/40/571371140.db2.gz MNIUKVOKVGMRGA-TWLDFKIOSA-N -1 3 607.460 5.968 50 10 KKCAHM O=C1O[C@H](C(Cl)(Cl)Cl)c2c1c1c(c(O)c2[O-])O[C@H](C(Cl)(Cl)Cl)O[C@H]1C(Cl)(Cl)Cl ZINC000104100440 571373869 /nfs/dbraw/zinc/37/38/69/571373869.db2.gz XGIHPIQVYWFJKG-XKSSXDPKSA-N -1 3 576.254 6.196 50 10 KKCAHM O=C1O[C@H](C(Cl)(Cl)Cl)c2c1c1c(c(O)c2[O-])O[C@H](C(Cl)(Cl)Cl)O[C@@H]1C(Cl)(Cl)Cl ZINC000104100430 571373886 /nfs/dbraw/zinc/37/38/86/571373886.db2.gz XGIHPIQVYWFJKG-NRPADANISA-N -1 3 576.254 6.196 50 10 KKCAHM CCN(CC)c1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2cc(Br)ccc2[O-])cc1 ZINC000150433574 571494454 /nfs/dbraw/zinc/49/44/54/571494454.db2.gz CJVCMLCRDAZDKU-JGCGQSQUSA-N -1 3 646.593 8.290 50 10 KKCAHM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(Sc2ccc(NC=C3C(=O)N(c4cccc(Cl)c4)N=C3C)cc2)cc1 ZINC000150635630 571524330 /nfs/dbraw/zinc/52/43/30/571524330.db2.gz PLUGFVXVQITWCK-QXLZFTBOSA-N -1 3 653.595 8.582 50 10 KKCAHM Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc(Br)ccc1[O-])N1c3ccccc3NC(=Nc3cccc(C)c3)C1=N2 ZINC000001885345 551725517 /nfs/dbraw/zinc/72/55/17/551725517.db2.gz GLBNUMPNLDSDRX-GDLZYMKVSA-N -1 3 589.497 7.753 50 10 KKCAHM O=C([N-]N1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S)c1ccccc1Cl ZINC000002688151 552157094 /nfs/dbraw/zinc/15/70/94/552157094.db2.gz ALCNVCAAOCBPRA-DEDYPNTBSA-N -1 3 523.064 5.800 50 10 KKCAHM CC[C@H]1CCCCN1Cc1c([O-])ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)oc21 ZINC000004290044 552456455 /nfs/dbraw/zinc/45/64/55/552456455.db2.gz HEAXXEBGNIFVOI-NRFANRHFSA-N -1 3 523.551 7.741 50 10 KKCAHM CCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(Br)ccc2[O-])cc1 ZINC000006148502 552549406 /nfs/dbraw/zinc/54/94/06/552549406.db2.gz QXXBUWYESTWOHZ-PMERELPUSA-N -1 3 603.524 8.007 50 10 KKCAHM CCOC(=O)c1oc2c(cc(CC)c([O-])c2CN2CCC[C@H](C)C2)c(=O)c1-c1nc2ccccc2n1C ZINC000008433256 553028573 /nfs/dbraw/zinc/02/85/73/553028573.db2.gz FHVSNLJUXOHYKC-KRWDZBQOSA-N -1 3 503.599 5.023 50 10 KKCAHM CCOc1ccc([C@@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000008583616 553080284 /nfs/dbraw/zinc/08/02/84/553080284.db2.gz LXRSEFMZKGEYOH-XMMPIXPASA-N -1 3 522.985 5.538 50 10 biogenic KKCAHM COc1cc(Br)c(Br)c([C@H]2Nc3sc4c(c3C(=O)N2)CC[C@@H](C)C4)c1[O-] ZINC000015947801 553545565 /nfs/dbraw/zinc/54/55/65/553545565.db2.gz YAHYYIUVWKJVFM-VGDKGRGNSA-N -1 3 502.228 5.541 50 10 KKCAHM COc1ccc(C2=N[C@@H](c3ccc(Br)cc3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020763043 553696089 /nfs/dbraw/zinc/69/60/89/553696089.db2.gz UDQVFDHGZAWUGK-JTHBVZDNSA-N -1 3 516.233 6.148 50 10 KKCAHM CCOc1ccc(C2=N[C@H](c3ccc(Cl)cc3Cl)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020763913 553696384 /nfs/dbraw/zinc/69/63/84/553696384.db2.gz IGLPEVYRQKXAIM-VWNXMTODSA-N -1 3 520.254 7.083 50 10 KKCAHM CCOc1ccc(C2=N[C@@H](c3cc(Br)ccc3OC)N[C@@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000020764620 553696653 /nfs/dbraw/zinc/69/66/53/553696653.db2.gz FJGSSBRNIJTKMB-RCZVLFRGSA-N -1 3 515.835 6.438 50 10 KKCAHM CCOc1ccc(C2=N[C@H](c3cc(Br)ccc3OC)N[C@@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000020764624 553696728 /nfs/dbraw/zinc/69/67/28/553696728.db2.gz FJGSSBRNIJTKMB-RDGATRHJSA-N -1 3 515.835 6.438 50 10 KKCAHM [O-]c1c([C@H](c2ccc(C(F)(F)F)cc2)N2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12 ZINC000021486945 553709922 /nfs/dbraw/zinc/70/99/22/553709922.db2.gz RURRBFRAODPVNC-VWLOTQADSA-N -1 3 515.938 6.663 50 10 KKCAHM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc1Br ZINC000097946352 553778677 /nfs/dbraw/zinc/77/86/77/553778677.db2.gz QWYOBQBLDRMPMT-UCQKPKSFSA-N -1 3 625.957 6.510 50 10 KKCAHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)SC2=S)c(Cl)c1 ZINC000097961090 553875196 /nfs/dbraw/zinc/87/51/96/553875196.db2.gz XGIYFYQDWCOXPJ-YBFXNURJSA-N -1 3 522.957 6.473 50 10 KKCAHM Cc1cc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000097961101 553875337 /nfs/dbraw/zinc/87/53/37/553875337.db2.gz GAMSNQUSXINDAS-SRZZPIQSSA-N -1 3 550.027 6.621 50 10 KKCAHM O=S(=O)([N-]c1ccc(O)c(C2=C(N3CCOCC3)/C(=C\c3ccc(Br)cc3)CC2)c1)c1ccccc1 ZINC000097983367 554008764 /nfs/dbraw/zinc/00/87/64/554008764.db2.gz PSIZZZQDUCZNOI-UZYVYHOESA-N -1 3 567.505 5.876 50 10 KKCAHM COC(=O)c1c(C)sc(C(c2cc(Br)cs2)c2sc(C)c(C(=O)OC)c2O)c1[O-] ZINC000098007344 554063546 /nfs/dbraw/zinc/06/35/46/554063546.db2.gz HVJCMIHRPXKCFS-UHFFFAOYSA-N -1 3 517.444 5.415 50 10 KKCAHM COc1cccc([C@@H]2Nc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3[C@@H]3C=CC[C@@H]32)c1OC ZINC000100199543 554246618 /nfs/dbraw/zinc/24/66/18/554246618.db2.gz LQQIXQDMWOHGAZ-OHUGHZGNSA-N -1 3 530.568 6.350 50 10 KKCAHM CCOC(=O)c1c(C)n(-c2cccc(C)c2)c2cc(Br)c([O-])c(CN3CCC(C(=O)OCC)(c4ccccc4)CC3)c21 ZINC000100216559 554250639 /nfs/dbraw/zinc/25/06/39/554250639.db2.gz CUAYIJTYDIBCMA-UHFFFAOYSA-N -1 3 633.583 6.989 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc(Cl)cc2)=N[C@H](c2ccc(Br)cc2)N1 ZINC000053363771 554346124 /nfs/dbraw/zinc/34/61/24/554346124.db2.gz XZACGKANWVRSPY-IRLDBZIGSA-N -1 3 520.652 6.793 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc(Br)cc2)=N[C@@H](c2ccc(Cl)cc2)N1 ZINC000053363882 554346187 /nfs/dbraw/zinc/34/61/87/554346187.db2.gz XZGKMKKOHIAXJV-RBBKRZOGSA-N -1 3 520.652 6.793 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2cccc(Br)c2)=N[C@@H](c2ccc(Cl)cc2Cl)N1 ZINC000053363686 554346237 /nfs/dbraw/zinc/34/62/37/554346237.db2.gz JAKOTBZEDNFTNQ-RBBKRZOGSA-N -1 3 555.097 7.447 50 10 KKCAHM Cc1ccc([C@@H]2N=C(c3ccc(Br)cc3)C[C@@H](c3cc(Br)ccc3[O-])N2)c(C)c1 ZINC000053363901 554346251 /nfs/dbraw/zinc/34/62/51/554346251.db2.gz PYBNMMFBBJIFTL-LADGPHEKSA-N -1 3 514.261 6.757 50 10 KKCAHM CCOc1ccc(C2=N[C@H](c3ccc(F)c(Br)c3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364309 554346956 /nfs/dbraw/zinc/34/69/56/554346956.db2.gz PYUNEZIHCYKYNM-UPVQGACJSA-N -1 3 548.250 6.678 50 10 KKCAHM CCOc1ccc(C2=N[C@@H](c3ccc(F)c(Br)c3)N[C@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000053364390 554347029 /nfs/dbraw/zinc/34/70/29/554347029.db2.gz BAXUCGYUXLJKSF-LADGPHEKSA-N -1 3 503.799 6.568 50 10 KKCAHM [O-]c1ccc(Cl)cc1[C@H]1CC(c2cccc(Br)c2)=N[C@H](c2ccc(Br)cc2)N1 ZINC000053364531 554347317 /nfs/dbraw/zinc/34/73/17/554347317.db2.gz NRGHEBWZFTYVKU-IRLDBZIGSA-N -1 3 520.652 6.793 50 10 KKCAHM Cc1ccc(C2=N[C@H](c3ccc(F)c(Br)c3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364722 554347353 /nfs/dbraw/zinc/34/73/53/554347353.db2.gz ZBHUDMMTHQOZRG-GMAHTHKFSA-N -1 3 518.224 6.587 50 10 KKCAHM COc1ccc(N=C(C)c2c(CSc3ccc(Cl)cc3)[n-]n(-c3nc4ccccc4s3)c2=O)cc1 ZINC000100363157 554347524 /nfs/dbraw/zinc/34/75/24/554347524.db2.gz BDQSAXCQCMWFLI-JLPGSUDCSA-N -1 3 521.067 6.839 50 10 KKCAHM O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)c(Cl)c1)N2 ZINC000059646027 554417172 /nfs/dbraw/zinc/41/71/72/554417172.db2.gz GYZHERLVICRGIR-IMWIBFENSA-N -1 3 539.406 7.640 50 10 KKCAHM Cc1ccc(C(C)C)cc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N([N-]C(=O)c2ccccc2Cl)C1=O ZINC000100740565 554462876 /nfs/dbraw/zinc/46/28/76/554462876.db2.gz GOTXFARWXDGRPM-QQXSKIMKSA-N -1 3 573.143 7.171 50 10 KKCAHM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O ZINC000101112732 554642113 /nfs/dbraw/zinc/64/21/13/554642113.db2.gz RUXAWRXVYPDLDG-LPYMAVHISA-N -1 3 549.812 5.617 50 10 KKCAHM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(Cl)c(CN2C(=O)c3ccccc3C2=O)c1 ZINC000101122487 554643908 /nfs/dbraw/zinc/64/39/08/554643908.db2.gz PCCWXYZUZYFEQB-LPYMAVHISA-N -1 3 505.361 5.508 50 10 KKCAHM O=C([N-]N1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S)c1ccccc1Cl ZINC000101129427 554648360 /nfs/dbraw/zinc/64/83/60/554648360.db2.gz ODOBRVAYOUSVBC-HYARGMPZSA-N -1 3 551.480 6.392 50 10 KKCAHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(-c2ccc(NC=C3C(=O)N(c4ccc(C)cc4)N=C3C)cc2)cc1 ZINC000102775345 555062742 /nfs/dbraw/zinc/06/27/42/555062742.db2.gz YWKLQUQCPYAYQE-WXGDAXOSSA-N -1 3 580.692 7.407 50 10 KKCAHM COc1ccc(-c2coc3c(CN4CCC[C@@H](C)C4)c([O-])c(C[N@@H+]4CCC[C@H](C)C4)c([O-])c3c2=O)cc1 ZINC000102811422 555075089 /nfs/dbraw/zinc/07/50/89/555075089.db2.gz IYQRVYVIOCGQIP-VQTJNVASSA-N -1 3 506.643 5.344 50 10 biogenic KKCAHM COc1ccc(-c2coc3c(CN4CCC[C@@H](C)C4)c([O-])c(C[N@H+]4CCC[C@H](C)C4)c([O-])c3c2=O)cc1 ZINC000102811422 555075091 /nfs/dbraw/zinc/07/50/91/555075091.db2.gz IYQRVYVIOCGQIP-VQTJNVASSA-N -1 3 506.643 5.344 50 10 biogenic KKCAHM CCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@H]3c2cc(Br)ccc2[O-])cc1 ZINC000103558981 555447538 /nfs/dbraw/zinc/44/75/38/555447538.db2.gz PUPQRMNVASIUDD-GDLZYMKVSA-N -1 3 620.511 7.238 50 10 KKCAHM O=C1O[C@H](C(Cl)(Cl)Cl)c2c1c1c(c(O)c2[O-])O[C@@H](C(Cl)(Cl)Cl)O[C@@H]1C(Cl)(Cl)Cl ZINC000104100434 571373850 /nfs/dbraw/zinc/37/38/50/571373850.db2.gz XGIHPIQVYWFJKG-OYNCUSHFSA-N -1 3 576.254 6.196 50 10 KKCAHM COc1cc(Br)c(Br)c(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c1[O-] ZINC000104629296 571381857 /nfs/dbraw/zinc/38/18/57/571381857.db2.gz VNEVIEAYUQHODV-AUWJEWJLSA-N -1 3 515.248 5.327 50 10 KKCAHM CC(=O)N1c2ccccc2C(c2ccccc2)(c2ccccc2)O[C@@H]1c1cc(Br)ccc1[O-] ZINC000253471431 572289764 /nfs/dbraw/zinc/28/97/64/572289764.db2.gz RVYIWWABGMVWDT-HHHXNRCGSA-N -1 3 500.392 6.529 50 10 KKCAHM O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1Cl)N2 ZINC000000653939 551513429 /nfs/dbraw/zinc/51/34/29/551513429.db2.gz OLLWYMQKAZZLOQ-KHCICDEESA-N -1 3 504.961 6.986 50 10 KKCAHM O=C([N-]N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S)c1ccccc1Cl ZINC000001452656 551676469 /nfs/dbraw/zinc/67/64/69/551676469.db2.gz UBBKFMKSHHPSDW-JCMHNJIXSA-N -1 3 517.035 5.739 50 10 KKCAHM O=C(NN1C(=O)c2cc(I)ccc2N[C@H]1c1c([O-])ccc2ccccc21)c1ccc(Cl)cc1 ZINC000002744861 552172887 /nfs/dbraw/zinc/17/28/87/552172887.db2.gz YQIRIIQPPSJGOQ-HSZRJFAPSA-N -1 3 569.786 5.715 50 10 KKCAHM Cc1cc(C(=O)CSc2n[n-]c(COc3ccc(Cl)cc3)n2)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000003298393 552344667 /nfs/dbraw/zinc/34/46/67/552344667.db2.gz LXKNONUXUARJLQ-UHFFFAOYSA-N -1 3 521.857 6.726 50 10 KKCAHM Cc1cc(C(=O)COC(=O)[C@@H]([N-]S(=O)(=O)C=Cc2ccccc2)C(C)C)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000003363564 552372166 /nfs/dbraw/zinc/37/21/66/552372166.db2.gz CZGUSEPYUBFWCG-ODUIWNOOSA-N -1 3 562.610 5.454 50 10 KKCAHM CN(C)c1ccccc1NC(=O)C1=CC(=NNc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)c2ccccc2C1=O ZINC000003991879 552425225 /nfs/dbraw/zinc/42/52/25/552425225.db2.gz YLGDYBWXUBYMBO-JEIPZWNWSA-N -1 3 565.655 7.080 50 10 KKCAHM C[C@H]1CCCCN1Cc1c([O-])ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)oc21 ZINC000004290042 552456502 /nfs/dbraw/zinc/45/65/02/552456502.db2.gz ZHAOVJFAUYUESK-SFHVURJKSA-N -1 3 509.524 7.351 50 10 KKCAHM [O-]c1c(O)cc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc1Br ZINC000008452814 553064675 /nfs/dbraw/zinc/06/46/75/553064675.db2.gz OCXCONSKFYBXBT-NRFANRHFSA-N -1 3 543.830 6.161 50 10 KKCAHM COc1cc([C@@H]2Nc3ccc(S(=O)(=O)[N-]c4ccccc4F)cc3[C@H]3C=CC[C@H]32)cc(OC)c1OC ZINC000009906260 553315486 /nfs/dbraw/zinc/31/54/86/553315486.db2.gz ZMQINXOXSHNGTP-ANSQWYIGSA-N -1 3 510.587 5.479 50 10 KKCAHM O=C1C2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3[O-])[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000013804329 553491521 /nfs/dbraw/zinc/49/15/21/553491521.db2.gz HLDCJIGZVGRJGB-GIFXNVAJSA-N -1 3 505.357 5.903 50 10 KKCAHM CC[C@H]1CCCCN1Cc1c([O-])ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)c(C(F)(F)F)oc21 ZINC000019789751 553616369 /nfs/dbraw/zinc/61/63/69/553616369.db2.gz MCBFEKSAJFSGNS-SFHVURJKSA-N -1 3 503.561 7.372 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc(Br)cc2)=N[C@H](c2ccccc2F)N1 ZINC000020763901 553696344 /nfs/dbraw/zinc/69/63/44/553696344.db2.gz MBKVWAPSQVSDRB-UNMCSNQZSA-N -1 3 504.197 6.279 50 10 KKCAHM CCOc1ccc(C2=N[C@H](c3ccc(C(F)(F)F)cc3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020764476 553696700 /nfs/dbraw/zinc/69/67/00/553696700.db2.gz SFOBKOZAYLCOKW-VWNXMTODSA-N -1 3 519.361 6.795 50 10 KKCAHM [O-]c1ccc(Cl)cc1[C@H]1CC(c2cccc(Br)c2)=N[C@H](c2ccc(Cl)cc2Cl)N1 ZINC000020764764 553696705 /nfs/dbraw/zinc/69/67/05/553696705.db2.gz NMUNCMRMEQVZEP-IRLDBZIGSA-N -1 3 510.646 7.337 50 10 KKCAHM Cc1ccc(C2=N[C@H](c3cc(Br)ccc3F)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020764941 553697025 /nfs/dbraw/zinc/69/70/25/553697025.db2.gz RXWPPAFQZSDFQF-GMAHTHKFSA-N -1 3 518.224 6.587 50 10 KKCAHM CCOc1ccc(C2=N[C@H](c3c(F)cccc3Cl)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020765159 553697071 /nfs/dbraw/zinc/69/70/71/553697071.db2.gz VSGFYTWXQVOXAZ-QPPBQGQZSA-N -1 3 503.799 6.568 50 10 KKCAHM COc1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc([N-]S(=O)(=O)C=Cc4ccccc4)cc3)c2C)cc1 ZINC000097980090 553985127 /nfs/dbraw/zinc/98/51/27/553985127.db2.gz YBNICKULBKDJLO-ISLYRVAYSA-N -1 3 544.629 5.555 50 10 KKCAHM CCOC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OCC)c2O)c2ccc(C(F)(F)F)cc2)c1[O-] ZINC000098008172 554066615 /nfs/dbraw/zinc/06/66/15/554066615.db2.gz JBILIKNTMULOFV-UHFFFAOYSA-N -1 3 528.570 6.390 50 10 KKCAHM Cc1ccc(C2=N[C@H](c3ccc(Br)cc3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053362875 554345540 /nfs/dbraw/zinc/34/55/40/554345540.db2.gz FIVXQSCFMBHISA-GMAHTHKFSA-N -1 3 500.234 6.448 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc(Br)cc2)=N[C@@H](c2ccc(F)cc2)N1 ZINC000053363051 554345785 /nfs/dbraw/zinc/34/57/85/554345785.db2.gz ALZJEZFFBVWKGI-RBBKRZOGSA-N -1 3 504.197 6.279 50 10 KKCAHM CCc1ccc(C2=N[C@H](c3cccc(Br)c3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053363592 554345870 /nfs/dbraw/zinc/34/58/70/554345870.db2.gz KVDFKHAYNIFAND-VWNXMTODSA-N -1 3 514.261 6.702 50 10 KKCAHM CCc1ccc(C2=N[C@@H](c3cccc(Br)c3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053363590 554345902 /nfs/dbraw/zinc/34/59/02/554345902.db2.gz KVDFKHAYNIFAND-LADGPHEKSA-N -1 3 514.261 6.702 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2ccc(Cl)cc2Cl)N1 ZINC000053363745 554346180 /nfs/dbraw/zinc/34/61/80/554346180.db2.gz JBQSVYGTPABCEM-XXBNENTESA-N -1 3 520.210 6.413 50 10 KKCAHM CCOc1ccc(C2=N[C@@H](c3cc(Br)ccc3OC)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364313 554346976 /nfs/dbraw/zinc/34/69/76/554346976.db2.gz ASERXXSQARFFFL-WIOPSUGQSA-N -1 3 560.286 6.547 50 10 KKCAHM CCOc1ccc(C2=N[C@H](c3ccc(F)c(Br)c3)N[C@@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000053364393 554347024 /nfs/dbraw/zinc/34/70/24/554347024.db2.gz BAXUCGYUXLJKSF-VWNXMTODSA-N -1 3 503.799 6.568 50 10 KKCAHM Cc1ccc(C2=N[C@H](c3ccc(F)c(Br)c3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364719 554347237 /nfs/dbraw/zinc/34/72/37/554347237.db2.gz ZBHUDMMTHQOZRG-GGAORHGYSA-N -1 3 518.224 6.587 50 10 KKCAHM [O-]c1ccc(Cl)cc1[C@@H]1CC(c2cccc(Br)c2)=N[C@@H](c2ccc(Br)cc2)N1 ZINC000053364529 554347346 /nfs/dbraw/zinc/34/73/46/554347346.db2.gz NRGHEBWZFTYVKU-RBBKRZOGSA-N -1 3 520.652 6.793 50 10 KKCAHM COc1cccc(C2=N[C@H](c3cc(Br)ccc3OC)N[C@@H](c3cc(Br)ccc3[O-])C2)c1 ZINC000053364971 554347596 /nfs/dbraw/zinc/34/75/96/554347596.db2.gz ZAPDWRHVIOUGAZ-QPPBQGQZSA-N -1 3 546.259 6.157 50 10 KKCAHM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Br)N2 ZINC000059646055 554417214 /nfs/dbraw/zinc/41/72/14/554417214.db2.gz FXEBNUNYCFOAEN-HHJKRLRDSA-N -1 3 529.887 7.038 50 10 KKCAHM COc1ccc(C(=O)[C@H]2[C@H](c3cc(Br)ccc3[O-])C3(C(=O)c4ccccc4C3=O)[C@@H]3c4ccccc4C=NN23)cc1 ZINC000102630452 554989373 /nfs/dbraw/zinc/98/93/73/554989373.db2.gz MNIUKVOKVGMRGA-LXQNXJGFSA-N -1 3 607.460 5.968 50 10 KKCAHM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(Cl)c(CN2C(=O)c3ccccc3C2=O)c1 ZINC000103875765 571368429 /nfs/dbraw/zinc/36/84/29/571368429.db2.gz SUZGQIGRMLCEKK-LPYMAVHISA-N -1 3 505.361 5.508 50 10 KKCAHM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1Br)N2 ZINC000107178965 571419788 /nfs/dbraw/zinc/41/97/88/571419788.db2.gz PCPKKVMWYBGMHW-UZEJHQAJSA-N -1 3 529.887 7.038 50 10 KKCAHM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1Br)N2 ZINC000111440837 571432022 /nfs/dbraw/zinc/43/20/22/571432022.db2.gz FXEBNUNYCFOAEN-WYEJZRMESA-N -1 3 529.887 7.038 50 10 KKCAHM Cc1c(Cl)cccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1cc(Br)ccc1O ZINC000136168489 571449188 /nfs/dbraw/zinc/44/91/88/571449188.db2.gz SWMUVSSUYHLGER-FDFHNCONSA-N -1 3 513.775 5.168 50 10 KKCAHM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(Sc2ccc(NC=C3C(=O)N(c4cccc(Cl)c4)N=C3C)cc2)cc1 ZINC000150635636 571524306 /nfs/dbraw/zinc/52/43/06/571524306.db2.gz PLUGFVXVQITWCK-GKTLAHRSSA-N -1 3 653.595 8.582 50 10 KKCAHM Cc1cc(C(=O)COC(=O)[C@@H]([N-]S(=O)(=O)C=Cc2ccccc2)C(C)C)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000103059856 1071329556 /nfs/dbraw/zinc/32/95/56/1071329556.db2.gz CZGUSEPYUBFWCG-SLIGWNDSSA-N -1 3 562.610 5.454 50 10 KKCAHM CCOC(=O)c1oc2c(cc(CC)c([O-])c2CN2CCC[C@H](C)C2)c(=O)c1-c1nc2ccccc2s1 ZINC000001816795 551707864 /nfs/dbraw/zinc/70/78/64/551707864.db2.gz QWSMCSSCNFKCRH-INIZCTEOSA-N -1 3 506.624 5.746 50 10 KKCAHM CCOC(=O)c1oc2c(cc(CC)c([O-])c2CN2CCCCCC2)c(=O)c1-c1nc2ccccc2s1 ZINC000001819999 551708698 /nfs/dbraw/zinc/70/86/98/551708698.db2.gz LVKZLUJTNDJBMH-UHFFFAOYSA-N -1 3 506.624 5.890 50 10 KKCAHM Cc1nn(-c2ccccc2)c2c1[C@H](c1cc(Br)ccc1[O-])N1c3ccccc3NC(=Nc3cccc(C)c3)C1=N2 ZINC000001885348 551725491 /nfs/dbraw/zinc/72/54/91/551725491.db2.gz GLBNUMPNLDSDRX-LJAQVGFWSA-N -1 3 589.497 7.753 50 10 KKCAHM O=C(NN1C(=O)c2cc(Br)ccc2N[C@H]1c1c([O-])ccc2ccccc21)c1ccc(Cl)cc1 ZINC000002085487 551755336 /nfs/dbraw/zinc/75/53/36/551755336.db2.gz CJXQSSHBHKGZRT-HSZRJFAPSA-N -1 3 522.786 5.873 50 10 KKCAHM CCSc1nnc2c(n1)O[C@H](c1cc(O)c([O-])c(Br)c1)Nc1ccc(Br)cc1-2 ZINC000002087000 551756559 /nfs/dbraw/zinc/75/65/59/551756559.db2.gz NKUQWAAUDQSSER-MRXNPFEDSA-N -1 3 526.210 5.090 50 10 KKCAHM O=C(NN1C(=O)c2cc(Br)ccc2N[C@H]1c1c([O-])ccc2ccccc21)c1ccc(OCc2ccccc2)cc1 ZINC000002747124 552174263 /nfs/dbraw/zinc/17/42/63/552174263.db2.gz XFYLSCIGPXTTGA-SSEXGKCCSA-N -1 3 594.465 6.798 50 10 KKCAHM O=C1c2cc(I)ccc2N[C@@H](c2c([O-])ccc3ccccc32)N1c1cccc(F)c1 ZINC000002747614 552174492 /nfs/dbraw/zinc/17/44/92/552174492.db2.gz ZQEWMXLHNWRNQU-HSZRJFAPSA-N -1 3 510.306 6.060 50 10 KKCAHM O=C(SCc1nnc(COc2ccc(C3CCCCC3)cc2)n1-c1ccccc1)c1ccc([O-])c(O)c1 ZINC000003666857 552409213 /nfs/dbraw/zinc/40/92/13/552409213.db2.gz BYZSUJPPILSEFX-UHFFFAOYSA-N -1 3 515.635 6.379 50 10 KKCAHM CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(Oc3ccc(N)cc3)c3ccccc3c2[O-])c(C(C)(C)CC)c1 ZINC000004016298 552427224 /nfs/dbraw/zinc/42/72/24/552427224.db2.gz IRSKGCDDLMCVBY-UHFFFAOYSA-N -1 3 582.785 8.884 50 10 KKCAHM COc1cc([C@@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2[O-])cc(I)c1O ZINC000006395728 552582277 /nfs/dbraw/zinc/58/22/77/552582277.db2.gz FNDSXTCGEGQPCV-LJQANCHMSA-N -1 3 533.753 5.509 50 10 KKCAHM CC(=Nc1ccc(C)cc1)c1c(CSc2ccc(Cl)cc2)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000008695542 553121960 /nfs/dbraw/zinc/12/19/60/553121960.db2.gz OLDCJBNRBTYBPL-ULJHMMPZSA-N -1 3 505.068 7.139 50 10 KKCAHM COc1ccc(N=C(C)c2c(CSc3ccc(Cl)cc3)[n-]n(-c3nc4ccccc4s3)c2=O)cc1OC ZINC000008775940 553142323 /nfs/dbraw/zinc/14/23/23/553142323.db2.gz QGJJLHWJCYBDOV-XYGWBWBKSA-N -1 3 551.093 6.848 50 10 KKCAHM CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(I)cc(C)c2[O-])N3)C1 ZINC000008920430 553189298 /nfs/dbraw/zinc/18/92/98/553189298.db2.gz NPMHNUBOKNYWFN-BUXKBTBVSA-N -1 3 510.441 6.337 50 10 KKCAHM CCOc1cc([C@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2[O-])cc(Cl)c1OCc1ccccc1 ZINC000009601830 553287003 /nfs/dbraw/zinc/28/70/03/553287003.db2.gz PIUTYAGHINCVIT-NDEPHWFRSA-N -1 3 526.036 7.476 50 10 KKCAHM COc1cc([C@@H]2Nc3ccc(S(=O)(=O)[N-]c4ccccc4F)cc3[C@H]3C=CC[C@@H]32)cc(OC)c1OC ZINC000009906262 553315495 /nfs/dbraw/zinc/31/54/95/553315495.db2.gz ZMQINXOXSHNGTP-DGUDUIIESA-N -1 3 510.587 5.479 50 10 KKCAHM Cc1oc2ccc([O-])c(CN3CCN(Cc4ccccc4)CC3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000019794042 553616882 /nfs/dbraw/zinc/61/68/82/553616882.db2.gz PTQNDXJBEWNYAJ-UHFFFAOYSA-N -1 3 523.555 6.036 50 10 KKCAHM CC[C@H]1CCCCN1Cc1c([O-])c(C[N@@H+]2CCCC[C@@H]2CC)c([O-])c2c(=O)cc(-c3ccccc3)oc12 ZINC000020113033 553695106 /nfs/dbraw/zinc/69/51/06/553695106.db2.gz DYXAVASMACJLPD-GOTSBHOMSA-N -1 3 504.671 6.400 50 10 biogenic KKCAHM CC[C@H]1CCCCN1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2CC)c([O-])c2c(=O)cc(-c3ccccc3)oc12 ZINC000020113033 553695109 /nfs/dbraw/zinc/69/51/09/553695109.db2.gz DYXAVASMACJLPD-GOTSBHOMSA-N -1 3 504.671 6.400 50 10 biogenic KKCAHM CC[C@@H]1CCCC[N@H+]1Cc1c([O-])c(CN2CCCC[C@@H]2CC)c2oc(-c3ccccc3)cc(=O)c2c1[O-] ZINC000020113031 553695161 /nfs/dbraw/zinc/69/51/61/553695161.db2.gz DYXAVASMACJLPD-PKTZIBPZSA-N -1 3 504.671 6.400 50 10 biogenic KKCAHM CC[C@@H]1CCCC[N@@H+]1Cc1c([O-])c(CN2CCCC[C@@H]2CC)c2oc(-c3ccccc3)cc(=O)c2c1[O-] ZINC000020113031 553695164 /nfs/dbraw/zinc/69/51/64/553695164.db2.gz DYXAVASMACJLPD-PKTZIBPZSA-N -1 3 504.671 6.400 50 10 biogenic KKCAHM CCOc1ccc(C2=N[C@H](c3ccc(C(F)(F)F)cc3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020764484 553696642 /nfs/dbraw/zinc/69/66/42/553696642.db2.gz SFOBKOZAYLCOKW-UPVQGACJSA-N -1 3 519.361 6.795 50 10 KKCAHM COc1ccc(C2=N[C@H](c3ccc(OC)c(Br)c3)N[C@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000020764600 553696686 /nfs/dbraw/zinc/69/66/86/553696686.db2.gz OWTWLCAOBBFYKB-URXFXBBRSA-N -1 3 501.808 6.048 50 10 KKCAHM COc1ccc(C2=N[C@H](c3cc(Br)ccc3OC)N[C@@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000020764577 553696693 /nfs/dbraw/zinc/69/66/93/553696693.db2.gz BTIJGNUIDWJPPH-QPPBQGQZSA-N -1 3 501.808 6.048 50 10 KKCAHM CCOc1ccc(C2=N[C@@H](c3ccc(C(F)(F)F)cc3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020764472 553696696 /nfs/dbraw/zinc/69/66/96/553696696.db2.gz SFOBKOZAYLCOKW-ISKFKSNPSA-N -1 3 519.361 6.795 50 10 KKCAHM COc1ccc(C2=N[C@H](c3ccc(OC)c(Br)c3)N[C@@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000020764592 553696725 /nfs/dbraw/zinc/69/67/25/553696725.db2.gz OWTWLCAOBBFYKB-QPPBQGQZSA-N -1 3 501.808 6.048 50 10 KKCAHM Cc1ccc(C2=N[C@@H](c3cc(Br)ccc3F)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000020764937 553696988 /nfs/dbraw/zinc/69/69/88/553696988.db2.gz RXWPPAFQZSDFQF-JTHBVZDNSA-N -1 3 518.224 6.587 50 10 KKCAHM [O-]c1c([C@@H](c2ccc(C(F)(F)F)cc2)N2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12 ZINC000021486946 553709873 /nfs/dbraw/zinc/70/98/73/553709873.db2.gz RURRBFRAODPVNC-RUZDIDTESA-N -1 3 515.938 6.663 50 10 KKCAHM CCc1cc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c(CN2CCC(C)CC2)c1[O-] ZINC000025582180 553811658 /nfs/dbraw/zinc/81/16/58/553811658.db2.gz JAZAAKBBVUSWAZ-UHFFFAOYSA-N -1 3 527.543 6.290 50 10 KKCAHM COc1cc(/C=C2/SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc(I)c1[O-] ZINC000097962213 553883884 /nfs/dbraw/zinc/88/38/84/553883884.db2.gz XPKWJWJGBRKQQN-MKMNVTDBSA-N -1 3 521.760 5.204 50 10 KKCAHM Cc1nn(-c2ccccn2)c2c1[C@H](c1cc(Br)ccc1[O-])N1c3ccccc3NC(=Nc3cccc(C)c3)C1=N2 ZINC000053335080 554340713 /nfs/dbraw/zinc/34/07/13/554340713.db2.gz YTBOOTAHBINLTQ-NDEPHWFRSA-N -1 3 590.485 7.148 50 10 KKCAHM Cc1ccc([C@H]2N=C(c3ccc(Br)cc3)C[C@H](c3cc(Br)ccc3[O-])N2)c(C)c1 ZINC000053363900 554346081 /nfs/dbraw/zinc/34/60/81/554346081.db2.gz PYBNMMFBBJIFTL-VWNXMTODSA-N -1 3 514.261 6.757 50 10 KKCAHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccc3c(c2)OCO3)=N[C@H](c2ccc(Cl)cc2Cl)N1 ZINC000053363748 554346138 /nfs/dbraw/zinc/34/61/38/554346138.db2.gz JBQSVYGTPABCEM-CVDCTZTESA-N -1 3 520.210 6.413 50 10 KKCAHM [O-]c1ccc(Cl)cc1[C@H]1CC(c2cccc(Br)c2)=N[C@@H](c2ccc(F)c(Br)c2)N1 ZINC000053364546 554347223 /nfs/dbraw/zinc/34/72/23/554347223.db2.gz CQOTUWAYKFLCED-IFMALSPDSA-N -1 3 538.642 6.932 50 10 KKCAHM Cc1ccc(C2=N[C@@H](c3ccc(F)c(Br)c3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000053364715 554347400 /nfs/dbraw/zinc/34/74/00/554347400.db2.gz ZBHUDMMTHQOZRG-JTHBVZDNSA-N -1 3 518.224 6.587 50 10 KKCAHM COc1cccc(C2=N[C@H](c3ccc(F)c(Br)c3)N[C@H](c3cc(Br)ccc3[O-])C2)c1 ZINC000053364993 554347608 /nfs/dbraw/zinc/34/76/08/554347608.db2.gz SXEUSXILOIQDNU-GMAHTHKFSA-N -1 3 534.223 6.287 50 10 KKCAHM CN(C)c1ccc([C@@H]2NN(C(=O)c3cccc(Br)c3)C3=C([O-])N(c4ccc(Cl)cc4Cl)C(=O)[C@@H]32)cc1 ZINC000101098785 554585439 /nfs/dbraw/zinc/58/54/39/554585439.db2.gz ODEJYUFPSLIZTF-VJBWXMMDSA-N -1 3 588.289 5.082 50 10 KKCAHM Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=Nc1ccc(Cl)c(CN2C(=O)c3ccccc3C2=O)c1 ZINC000101122438 554643843 /nfs/dbraw/zinc/64/38/43/554643843.db2.gz MKNFEVPUWXWAEU-LPYMAVHISA-N -1 3 596.812 5.459 50 10 KKCAHM COc1cc(Br)c(Br)c([C@@H]2Nc3sc4c(c3C(=O)N2)CCN(C(C)C)C4)c1[O-] ZINC000102096639 554879384 /nfs/dbraw/zinc/87/93/84/554879384.db2.gz NRTXPMMMZHNIJA-KRWDZBQOSA-N -1 3 531.270 5.183 50 10 KKCAHM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(Cl)c(CN2C(=O)c3ccccc3C2=O)c1 ZINC000103875755 571368366 /nfs/dbraw/zinc/36/83/66/571368366.db2.gz NTWKXYFMNTWUJW-LPYMAVHISA-N -1 3 549.812 5.617 50 10 KKCAHM O=S(=O)([N-]c1cccc2ccccc21)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1Br)N2 ZINC000107178956 571419844 /nfs/dbraw/zinc/41/98/44/571419844.db2.gz JCQQXKPXIBFDRH-WENCSYSZSA-N -1 3 531.475 7.230 50 10 KKCAHM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc1Br ZINC000150606649 571522640 /nfs/dbraw/zinc/52/26/40/571522640.db2.gz QWYOBQBLDRMPMT-OEAKJJBVSA-N -1 3 625.957 6.510 50 10 KKCAHM