smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1c2c3c(oc2c(C/C=C(\C)CCC=C(C)C)c([O-])c1O)-c1ccc(O)cc1OC3 ZINC000085996577 560062889 /nfs/dbraw/zinc/06/28/89/560062889.db2.gz HEOXCFPTWPWVSG-OVCLIPMQSA-N -1 3 464.514 6.131 1 10 biogenic,in-vitro JKCFHM CC(C)c1cc2c(c(O)c1O)C1=CCC[C@](C)(COC(=O)c3ccc([O-])c(O)c3)[C@@]1(C)C=C2 ZINC000013299300 560213849 /nfs/dbraw/zinc/21/38/49/560213849.db2.gz VIWAYXHMGDZRSR-SXOMAYOGSA-N -1 3 450.531 5.706 1 10 biogenic,in-vitro JKCFHM Cc1ccc([C@H]2NC(c3ccc4c(c3)OCO4)=C[C@@H](c3cc(Br)ccc3[O-])N2)cc1 ZINC000002933906 562926173 /nfs/dbraw/zinc/92/61/73/562926173.db2.gz LTFYIDNLJLRFPM-RDPSFJRHSA-N -1 3 465.347 5.166 1 10 JKCFHM [O-]c1ccc(Cl)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(C(F)(F)F)cc2)N1 ZINC000002935652 562926228 /nfs/dbraw/zinc/92/62/28/562926228.db2.gz PWJXIDWHNKJAMM-XXBNENTESA-N -1 3 474.866 5.767 1 10 JKCFHM CCCCCC[C@@]1(C)NC(c2ccc3c(c2)OCO3)=C[C@H](c2cc(Br)ccc2[O-])N1 ZINC000002935197 562926237 /nfs/dbraw/zinc/92/62/37/562926237.db2.gz DQXXXVXOKIJOAB-YKSBVNFPSA-N -1 3 473.411 5.845 1 10 JKCFHM COc1cccc(C(=O)N[C@@H](c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2[O-])c1 ZINC000006427086 562937196 /nfs/dbraw/zinc/93/71/96/562937196.db2.gz SAFJDSNNTHRFSY-NRFANRHFSA-N -1 3 487.770 6.429 1 10 JKCFHM CCN1CCc2c(Br)ccc([O-])c2[C@H]1Cc1cc(OC)ccc1Br ZINC000013805178 562995126 /nfs/dbraw/zinc/99/51/26/562995126.db2.gz OIDAOTIYTAARMN-QGZVFWFLSA-N -1 3 455.190 5.088 1 10 JKCFHM CCN1CCc2c(Br)ccc([O-])c2[C@@H]1Cc1cc(OC)ccc1Br ZINC000013805176 562995200 /nfs/dbraw/zinc/99/52/00/562995200.db2.gz OIDAOTIYTAARMN-KRWDZBQOSA-N -1 3 455.190 5.088 1 10 JKCFHM COc1ccc([C@H]2COc3cc4c(c([O-])c3C2=O)C=C[C@](C)(CCC=C(C)C)O4)c(O)c1O ZINC000014559508 563005927 /nfs/dbraw/zinc/00/59/27/563005927.db2.gz BFGWTNSLVFLZPM-QUGAMOGWSA-N -1 3 452.503 5.082 1 10 JKCFHM COc1ccc([C@H]2COc3c4c(cc([O-])c3C2=O)O[C@](C)(CCC=C(C)C)C=C4)c(O)c1O ZINC000015122163 563011167 /nfs/dbraw/zinc/01/11/67/563011167.db2.gz UHIRAJMFBJREAS-WGDIFIGCSA-N -1 3 452.503 5.082 1 10 JKCFHM Cc1ccc([C@H](NC(=O)CN(C)Cc2ccccc2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040899980 563154598 /nfs/dbraw/zinc/15/45/98/563154598.db2.gz KPASRVKEDGDSOQ-VWLOTQADSA-N -1 3 459.977 5.240 1 10 JKCFHM O=C(COc1ccccc1)N[C@H](c1cc(Cl)c2cccnc2c1[O-])c1ccccc1C(F)(F)F ZINC000040933599 563156967 /nfs/dbraw/zinc/15/69/67/563156967.db2.gz VBSRQSPMXGMAKT-QFIPXVFZSA-N -1 3 486.877 5.897 1 10 JKCFHM CC(=O)c1ccc(N2CCN(Cc3cc(-c4ccnc5cc(Cl)ccc54)ccc3[O-])CC2)cc1 ZINC000053166836 563205137 /nfs/dbraw/zinc/20/51/37/563205137.db2.gz MRGPUJBIFREFAW-UHFFFAOYSA-N -1 3 471.988 5.786 1 10 JKCFHM COc1cc(C(=O)N[C@@H](c2cccs2)c2cc(Cl)c3cccnc3c2[O-])cc(OC)c1OC ZINC000002921339 562926088 /nfs/dbraw/zinc/92/60/88/562926088.db2.gz WMTYWJIGBXDKFR-HXUWFJFHSA-N -1 3 484.961 5.201 1 10 JKCFHM Cc1ccc([C@H]2NC(c3ccc4c(c3)OCO4)=C[C@H](c3cc(Br)ccc3[O-])N2)cc1 ZINC000002933904 562926138 /nfs/dbraw/zinc/92/61/38/562926138.db2.gz LTFYIDNLJLRFPM-YKSBVNFPSA-N -1 3 465.347 5.166 1 10 JKCFHM [O-]c1ccc(Cl)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(Br)cc2)N1 ZINC000002934346 562926224 /nfs/dbraw/zinc/92/62/24/562926224.db2.gz ZPPLRLHTNMGBSS-XXBNENTESA-N -1 3 485.765 5.511 1 10 JKCFHM [O-]c1ccc(CCc2cccc(O)c2O)cc1Oc1ccc(CCc2cccc(O)c2O)cc1 ZINC000014649968 563006173 /nfs/dbraw/zinc/00/61/73/563006173.db2.gz YKQVXJRNXCNWPK-UHFFFAOYSA-N -1 3 458.510 5.577 1 10 JKCFHM COc1cc([C@@H]2CC(c3c([O-])ccc4ccccc43)=NN2c2ccccc2)cc(OC)c1OC ZINC000028527313 563068106 /nfs/dbraw/zinc/06/81/06/563068106.db2.gz GXQCCCASGJMQNQ-QHCPKHFHSA-N -1 3 454.526 5.927 1 10 JKCFHM CC(=O)c1ccc(NCC(=O)N[C@@H](c2ccc(C)cc2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040899162 563154423 /nfs/dbraw/zinc/15/44/23/563154423.db2.gz NUTGQWSCVAFRSS-VWLOTQADSA-N -1 3 473.960 5.423 1 10 JKCFHM Cc1ccc([C@@H](NC(=O)CN(C)Cc2ccccc2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040899983 563154615 /nfs/dbraw/zinc/15/46/15/563154615.db2.gz KPASRVKEDGDSOQ-RUZDIDTESA-N -1 3 459.977 5.240 1 10 JKCFHM CN(C)c1cccc(OCC(=O)N[C@@H](c2cccc(F)c2)c2cc(Cl)c3cccnc3c2[O-])c1 ZINC000040919227 563156634 /nfs/dbraw/zinc/15/66/34/563156634.db2.gz ILVQPUIRTIFTRS-DEOSSOPVSA-N -1 3 479.939 5.084 1 10 JKCFHM O=C(COCc1ccccc1)N[C@@H](c1cccc(F)c1)c1cc(Cl)c2cccnc2c1[O-] ZINC000040934053 563157175 /nfs/dbraw/zinc/15/71/75/563157175.db2.gz COCPXOYEJMDHQE-QHCPKHFHSA-N -1 3 450.897 5.155 1 10 JKCFHM [O-]c1ccc(Cl)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(Br)cc2)N1 ZINC000002934344 562926183 /nfs/dbraw/zinc/92/61/83/562926183.db2.gz ZPPLRLHTNMGBSS-AUSIDOKSSA-N -1 3 485.765 5.511 1 10 JKCFHM Cc1ccc([C@@H]2NC(c3ccc4c(c3)OCO4)=C[C@@H](c3cc(Br)ccc3[O-])N2)cc1 ZINC000002933905 562926202 /nfs/dbraw/zinc/92/62/02/562926202.db2.gz LTFYIDNLJLRFPM-GBXCKJPGSA-N -1 3 465.347 5.166 1 10 JKCFHM [O-]c1ccc(Cl)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(Br)cc2)N1 ZINC000002934351 562926286 /nfs/dbraw/zinc/92/62/86/562926286.db2.gz ZPPLRLHTNMGBSS-CVDCTZTESA-N -1 3 485.765 5.511 1 10 JKCFHM [O-]c1ccc(Cl)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2c(F)cccc2Cl)N1 ZINC000002936803 562926319 /nfs/dbraw/zinc/92/63/19/562926319.db2.gz IJIXTOCPZFLYCE-WZONZLPQSA-N -1 3 459.304 5.541 1 10 JKCFHM COc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000006397269 562937206 /nfs/dbraw/zinc/93/72/06/562937206.db2.gz QVNAHIYRPRUQQY-NRFANRHFSA-N -1 3 487.770 6.429 1 10 JKCFHM CCOC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1OC(=S)[N-]c1ccc(N=Nc3ccc(N(C)C)cc3)cc1)N2C ZINC000026836473 563036557 /nfs/dbraw/zinc/03/65/57/563036557.db2.gz YFRYSHSHJHHONT-RHIXVBKLSA-N -1 3 495.649 5.296 1 10 JKCFHM O=[N+]([O-])c1ccc2c(c1)nc1ccccc1c2Nc1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000026837817 563036615 /nfs/dbraw/zinc/03/66/15/563036615.db2.gz OSOZNTDXCKLJSP-UHFFFAOYSA-N -1 3 470.510 5.841 1 10 JKCFHM COc1cc([C@H]2CC(c3c([O-])ccc4ccccc43)=NN2c2ccccc2)cc(OC)c1OC ZINC000028527315 563068097 /nfs/dbraw/zinc/06/80/97/563068097.db2.gz GXQCCCASGJMQNQ-HSZRJFAPSA-N -1 3 454.526 5.927 1 10 JKCFHM O=C(COc1ccccc1)N[C@H](c1ccccc1Cl)c1cc(Br)c2cccnc2c1[O-] ZINC000040406965 563140299 /nfs/dbraw/zinc/14/02/99/563140299.db2.gz RSVOLQXJMABCEQ-JOCHJYFZSA-N -1 3 497.776 5.641 1 10 JKCFHM Cc1ccc([C@H](NC(=O)CNc2ccc(Cl)c(C)c2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040900150 563154618 /nfs/dbraw/zinc/15/46/18/563154618.db2.gz ODZADKHTXCMFLS-DEOSSOPVSA-N -1 3 480.395 6.182 1 10 JKCFHM Cc1ccc([C@@H](NC(=O)CNc2ccc(Cl)c(C)c2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040900153 563154640 /nfs/dbraw/zinc/15/46/40/563154640.db2.gz ODZADKHTXCMFLS-XMMPIXPASA-N -1 3 480.395 6.182 1 10 JKCFHM Cc1cc(NCC(=O)N[C@@H](c2cccc(F)c2)c2cc(Cl)c3cccnc3c2[O-])ccc1Cl ZINC000040914600 563155285 /nfs/dbraw/zinc/15/52/85/563155285.db2.gz GIFLHDNYKQMLOA-QHCPKHFHSA-N -1 3 484.358 6.012 1 10 JKCFHM O=C(COc1ccc(Cl)cc1)N[C@H](c1ccccc1)c1cc(Cl)c2cccnc2c1[O-] ZINC000040933243 563156732 /nfs/dbraw/zinc/15/67/32/563156732.db2.gz CSPPRPSFEHIVJS-JOCHJYFZSA-N -1 3 453.325 5.532 1 10 JKCFHM O=C(COc1ccc(Cl)cc1)N[C@@H](c1ccccc1)c1cc(Cl)c2cccnc2c1[O-] ZINC000040933241 563156742 /nfs/dbraw/zinc/15/67/42/563156742.db2.gz CSPPRPSFEHIVJS-QFIPXVFZSA-N -1 3 453.325 5.532 1 10 JKCFHM [O-]c1ccc(Cl)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(C(F)(F)F)cc2)N1 ZINC000002935654 562926239 /nfs/dbraw/zinc/92/62/39/562926239.db2.gz PWJXIDWHNKJAMM-WMZHIEFXSA-N -1 3 474.866 5.767 1 10 JKCFHM CC(C)(C)c1ccc(C(=O)n2c3cc(O)c(O)cc3c3c2c(O)c([O-])cc3Br)cc1 ZINC000013737767 562986327 /nfs/dbraw/zinc/98/63/27/562986327.db2.gz QQCPCBUZVHFSQJ-UHFFFAOYSA-N -1 3 470.319 5.365 1 10 JKCFHM CCCN1CCc2c(Br)ccc([O-])c2[C@@H]1Cc1cc(OC)ccc1Br ZINC000013805180 562995191 /nfs/dbraw/zinc/99/51/91/562995191.db2.gz BZIBNCUWDSRNQB-SFHVURJKSA-N -1 3 469.217 5.478 1 10 JKCFHM COc1cc(CCc2cccc(Oc3c([O-])cccc3CCc3ccc(O)cc3)c2)cc(O)c1O ZINC000014636014 563006069 /nfs/dbraw/zinc/00/60/69/563006069.db2.gz UPLFZIGBQDCELE-UHFFFAOYSA-N -1 3 472.537 5.880 1 10 JKCFHM CC(=O)Nc1ccc2c(c1)nc1c(C)cccc1c2Nc1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000026847698 563037183 /nfs/dbraw/zinc/03/71/83/563037183.db2.gz AURXKZSEQNYVNT-UHFFFAOYSA-N -1 3 496.592 6.199 1 10 JKCFHM O=C([O-])Cc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc43)cc2)cc1 ZINC000026849552 563037218 /nfs/dbraw/zinc/03/72/18/563037218.db2.gz KTXAKUYLLOFIGE-UHFFFAOYSA-N -1 3 462.509 6.403 1 10 JKCFHM O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccccc2[O-])S/C1=C\c1ccccc1Cl ZINC000040404692 563139886 /nfs/dbraw/zinc/13/98/86/563139886.db2.gz MVUMOMBFMYUQBG-KUOTXRDYSA-N -1 3 459.958 5.867 1 10 JKCFHM O=C(CNCc1ccccc1)N[C@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1[O-] ZINC000040404300 563139919 /nfs/dbraw/zinc/13/99/19/563139919.db2.gz UCPKPRVNGGFKLI-HSZRJFAPSA-N -1 3 466.368 5.243 1 10 JKCFHM COc1ccc([C@H](NC(=O)COc2ccc(C)cc2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040891740 563153075 /nfs/dbraw/zinc/15/30/75/563153075.db2.gz LTYMSJUIMSJPOV-DEOSSOPVSA-N -1 3 462.933 5.195 1 10 JKCFHM CC(=O)c1ccc(NCC(=O)N[C@H](c2ccc(C)cc2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040899165 563154458 /nfs/dbraw/zinc/15/44/58/563154458.db2.gz NUTGQWSCVAFRSS-RUZDIDTESA-N -1 3 473.960 5.423 1 10 JKCFHM Cc1cc(NCC(=O)N[C@H](c2cccc(F)c2)c2cc(Cl)c3cccnc3c2[O-])ccc1Cl ZINC000040914602 563155297 /nfs/dbraw/zinc/15/52/97/563155297.db2.gz GIFLHDNYKQMLOA-HSZRJFAPSA-N -1 3 484.358 6.012 1 10 JKCFHM O=C(COCc1ccccc1)N[C@H](c1cccc(F)c1)c1cc(Cl)c2cccnc2c1[O-] ZINC000040934054 563157157 /nfs/dbraw/zinc/15/71/57/563157157.db2.gz COCPXOYEJMDHQE-HSZRJFAPSA-N -1 3 450.897 5.155 1 10 JKCFHM CCCCCC[C@]1(C)NC(c2ccc3c(c2)OCO3)=C[C@@H](c2cc(Br)ccc2[O-])N1 ZINC000002935199 562926212 /nfs/dbraw/zinc/92/62/12/562926212.db2.gz DQXXXVXOKIJOAB-GBXCKJPGSA-N -1 3 473.411 5.845 1 10 JKCFHM [O-]c1ccc(Cl)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(Br)cc2)N1 ZINC000002934348 562926249 /nfs/dbraw/zinc/92/62/49/562926249.db2.gz ZPPLRLHTNMGBSS-WMZHIEFXSA-N -1 3 485.765 5.511 1 10 JKCFHM [O-]c1ccc(Cl)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(C(F)(F)F)cc2)N1 ZINC000002935650 562926270 /nfs/dbraw/zinc/92/62/70/562926270.db2.gz PWJXIDWHNKJAMM-AUSIDOKSSA-N -1 3 474.866 5.767 1 10 JKCFHM [O-]c1ccc(Cl)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(C(F)(F)F)cc2)N1 ZINC000002935658 562926273 /nfs/dbraw/zinc/92/62/73/562926273.db2.gz PWJXIDWHNKJAMM-CVDCTZTESA-N -1 3 474.866 5.767 1 10 JKCFHM O=C([O-])CCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc43)cc2)cc1 ZINC000026847342 563037196 /nfs/dbraw/zinc/03/71/96/563037196.db2.gz PNBKHMOWWWRPBX-UHFFFAOYSA-N -1 3 476.536 6.793 1 10 JKCFHM O=C([O-])CCCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc43)cc2)cc1 ZINC000026850029 563037270 /nfs/dbraw/zinc/03/72/70/563037270.db2.gz ZYIRVXYGEJDNHP-UHFFFAOYSA-N -1 3 490.563 7.183 1 10 JKCFHM CN(CC(=O)N[C@@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1[O-])Cc1ccccc1 ZINC000040901311 563154808 /nfs/dbraw/zinc/15/48/08/563154808.db2.gz KIXKEGHHHIMOIX-DEOSSOPVSA-N -1 3 480.395 5.585 1 10 JKCFHM CN(C)c1cccc(OCC(=O)N[C@H](c2ccccc2Cl)c2cc(Cl)c3cccnc3c2[O-])c1 ZINC000040913505 563154940 /nfs/dbraw/zinc/15/49/40/563154940.db2.gz MLWHNGAUZRVXSM-XMMPIXPASA-N -1 3 496.394 5.598 1 10 JKCFHM COc1ccc([C@H]2COc3cc4c(c([O-])c3C2=O)C=C[C@@](C)(CCC=C(C)C)O4)c(O)c1O ZINC000014559514 291591905 /nfs/dbraw/zinc/59/19/05/291591905.db2.gz BFGWTNSLVFLZPM-WGDIFIGCSA-N -1 3 452.503 5.082 1 10 biogenic,in-vitro JKCFHM [O-]c1cccc2c1Oc1cccc(c1)CCc1cc(O)c(O)c(c1)Oc1ccc(cc1)[C@H](O)C2 ZINC000014587014 560222528 /nfs/dbraw/zinc/22/25/28/560222528.db2.gz QBIZUKZOKBDSKL-XMMPIXPASA-N -1 3 456.494 5.763 1 10 biogenic,in-vitro JKCFHM CC(C)=CCC/C(C)=C/Cc1c([O-])cc2c(c1O)C(=O)Oc1c(cc(O)c(O)c1CC=C(C)C)O2 ZINC000015251982 560229643 /nfs/dbraw/zinc/22/96/43/560229643.db2.gz LPILTZUCZVFKIO-LICLKQGHSA-N -1 3 480.557 6.578 1 10 biogenic,in-vitro JKCFHM [O-]c1ccc(Br)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(Cl)cc2)N1 ZINC000002934323 562926205 /nfs/dbraw/zinc/92/62/05/562926205.db2.gz PVDZFCAGVSMZOV-WMZHIEFXSA-N -1 3 485.765 5.511 1 10 JKCFHM CCCCCC[C@@]1(C)NC(c2ccc3c(c2)OCO3)=C[C@@H](c2cc(Br)ccc2[O-])N1 ZINC000002935201 562926281 /nfs/dbraw/zinc/92/62/81/562926281.db2.gz DQXXXVXOKIJOAB-RDPSFJRHSA-N -1 3 473.411 5.845 1 10 JKCFHM CCCCCC[C@]1(C)NC(c2ccc3c(c2)OCO3)=C[C@H](c2cc(Br)ccc2[O-])N1 ZINC000002935196 562926293 /nfs/dbraw/zinc/92/62/93/562926293.db2.gz DQXXXVXOKIJOAB-HYBUGGRVSA-N -1 3 473.411 5.845 1 10 JKCFHM [O-]c1ccc(Cl)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2c(F)cccc2Cl)N1 ZINC000002936807 562926316 /nfs/dbraw/zinc/92/63/16/562926316.db2.gz IJIXTOCPZFLYCE-FDDCHVKYSA-N -1 3 459.304 5.541 1 10 JKCFHM [O-]c1ccc(Cl)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2c(F)cccc2Cl)N1 ZINC000002936809 562926358 /nfs/dbraw/zinc/92/63/58/562926358.db2.gz IJIXTOCPZFLYCE-MBSDFSHPSA-N -1 3 459.304 5.541 1 10 JKCFHM [O-]c1ccc(Cl)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2c(F)cccc2Cl)N1 ZINC000002936805 562926382 /nfs/dbraw/zinc/92/63/82/562926382.db2.gz IJIXTOCPZFLYCE-JPYJTQIMSA-N -1 3 459.304 5.541 1 10 JKCFHM COc1ccc([C@H]2COc3c4c(cc([O-])c3C2=O)O[C@@](C)(CCC=C(C)C)C=C4)c(O)c1O ZINC000015122165 563011157 /nfs/dbraw/zinc/01/11/57/563011157.db2.gz UHIRAJMFBJREAS-QUGAMOGWSA-N -1 3 452.503 5.082 1 10 biogenic,in-vitro JKCFHM O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2[O-])S/C1=C\c1ccccc1Cl ZINC000040404695 563139850 /nfs/dbraw/zinc/13/98/50/563139850.db2.gz MVUMOMBFMYUQBG-VLDJDNEVSA-N -1 3 459.958 5.867 1 10 JKCFHM COc1cc(C(=O)N[C@H](c2cccs2)c2cc(Cl)c3cccnc3c2[O-])cc(OC)c1OC ZINC000002921342 562926112 /nfs/dbraw/zinc/92/61/12/562926112.db2.gz WMTYWJIGBXDKFR-FQEVSTJZSA-N -1 3 484.961 5.201 1 10 JKCFHM [O-]c1ccc(Br)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(Cl)cc2)N1 ZINC000002934325 562926125 /nfs/dbraw/zinc/92/61/25/562926125.db2.gz PVDZFCAGVSMZOV-CVDCTZTESA-N -1 3 485.765 5.511 1 10 JKCFHM Cc1ccc([C@@H]2NC(c3ccc4c(c3)OCO4)=C[C@H](c3cc(Br)ccc3[O-])N2)cc1 ZINC000002933903 562926143 /nfs/dbraw/zinc/92/61/43/562926143.db2.gz LTFYIDNLJLRFPM-HYBUGGRVSA-N -1 3 465.347 5.166 1 10 JKCFHM CC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c([N-]c3ccccc3C(=O)c3ccccc3)n2)cc1 ZINC000003986640 562931483 /nfs/dbraw/zinc/93/14/83/562931483.db2.gz LOMJSEHTDFISSP-UHFFFAOYSA-N -1 3 468.473 5.061 1 10 JKCFHM COc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000006397370 562937212 /nfs/dbraw/zinc/93/72/12/562937212.db2.gz QVNAHIYRPRUQQY-OAQYLSRUSA-N -1 3 487.770 6.429 1 10 JKCFHM COc1ccc(CN2CCOc3c(O)cc(-c4cc(C)c5ccc(F)cc5n4)cc3C2)c([O-])c1 ZINC000012027397 562958663 /nfs/dbraw/zinc/95/86/63/562958663.db2.gz SYVMNYGNXBFBKW-UHFFFAOYSA-N -1 3 460.505 5.164 1 10 JKCFHM CCCN1CCc2c(Br)ccc([O-])c2[C@H]1Cc1cc(OC)ccc1Br ZINC000013805183 562995133 /nfs/dbraw/zinc/99/51/33/562995133.db2.gz BZIBNCUWDSRNQB-GOSISDBHSA-N -1 3 469.217 5.478 1 10 JKCFHM CCCc1c2c(ccc1OCCCCOc1ccc(-c3nnn[n-]3)cc1)N(CC(C)(C)C)CC2 ZINC000028455616 563063977 /nfs/dbraw/zinc/06/39/77/563063977.db2.gz VTODOCUPFWEJSA-UHFFFAOYSA-N -1 3 463.626 5.466 1 10 JKCFHM CCCc1c2c(ccc1OCCCCOc1ccc(-c3nn[n-]n3)cc1)N(CC(C)(C)C)CC2 ZINC000028455616 563063979 /nfs/dbraw/zinc/06/39/79/563063979.db2.gz VTODOCUPFWEJSA-UHFFFAOYSA-N -1 3 463.626 5.466 1 10 JKCFHM O=C1c2ccccc2C(=O)N1Cc1c([O-])ccc2c(/C=C/c3ccccc3)cc3nc4ccccc4n3c21 ZINC000028819609 563080516 /nfs/dbraw/zinc/08/05/16/563080516.db2.gz UPGVXSJBBFEMMG-CCEZHUSRSA-N -1 3 495.538 6.313 1 10 JKCFHM Cc1ccc([C@H](NC(=O)CNc2cccc(N(C)C)c2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040405280 563140062 /nfs/dbraw/zinc/14/00/62/563140062.db2.gz USFYCWLZNZFATL-VWLOTQADSA-N -1 3 474.992 5.286 1 10 JKCFHM O=C(COc1ccccc1)N[C@@H](c1ccccc1Cl)c1cc(Br)c2cccnc2c1[O-] ZINC000040406962 563140301 /nfs/dbraw/zinc/14/03/01/563140301.db2.gz RSVOLQXJMABCEQ-QFIPXVFZSA-N -1 3 497.776 5.641 1 10 JKCFHM CN(CC(=O)N[C@@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1[O-])c1ccccc1 ZINC000040900734 563154738 /nfs/dbraw/zinc/15/47/38/563154738.db2.gz XJCKHMZTPACHIO-QHCPKHFHSA-N -1 3 466.368 5.589 1 10 JKCFHM CN(CC(=O)N[C@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1[O-])Cc1ccccc1 ZINC000040901314 563154845 /nfs/dbraw/zinc/15/48/45/563154845.db2.gz KIXKEGHHHIMOIX-XMMPIXPASA-N -1 3 480.395 5.585 1 10 JKCFHM CN(C)c1cccc(OCC(=O)N[C@@H](c2ccccc2Cl)c2cc(Cl)c3cccnc3c2[O-])c1 ZINC000040913503 563154907 /nfs/dbraw/zinc/15/49/07/563154907.db2.gz MLWHNGAUZRVXSM-DEOSSOPVSA-N -1 3 496.394 5.598 1 10 JKCFHM COc1ccc([C@H](NC(=O)COc2ccc(Cl)c(C)c2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040935490 563157732 /nfs/dbraw/zinc/15/77/32/563157732.db2.gz RNNIXVAWQNHZMR-DEOSSOPVSA-N -1 3 497.378 5.849 1 10 JKCFHM CC(C)=CCCC(C)=CCc1c(O)c(O)ccc1[C@@H]1CC(=O)c2c([O-])c3c(cc2O1)OC(C)(C)C=C3 ZINC000043207925 563168930 /nfs/dbraw/zinc/16/89/30/563168930.db2.gz NWOAUZRIIYJJIS-AVQBUJNVSA-N -1 3 490.596 6.929 1 10 JKCFHM [O-]c1ccc(Br)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(Cl)cc2)N1 ZINC000002934321 562926147 /nfs/dbraw/zinc/92/61/47/562926147.db2.gz PVDZFCAGVSMZOV-XXBNENTESA-N -1 3 485.765 5.511 1 10 JKCFHM COc1cccc(C(=O)N[C@H](c2ccc(Cl)cc2Cl)c2cc(Cl)c3cccnc3c2[O-])c1 ZINC000006427112 562937317 /nfs/dbraw/zinc/93/73/17/562937317.db2.gz SAFJDSNNTHRFSY-OAQYLSRUSA-N -1 3 487.770 6.429 1 10 JKCFHM O=C(c1ccc(C(F)(F)F)cc1)n1c2cc(O)c(O)cc2c2c1c(O)c([O-])cc2Br ZINC000013737766 562986373 /nfs/dbraw/zinc/98/63/73/562986373.db2.gz OIWBRMBUCIORMG-UHFFFAOYSA-N -1 3 482.208 5.087 1 10 JKCFHM O=C(CNCc1ccccc1)N[C@@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1[O-] ZINC000040404297 563139899 /nfs/dbraw/zinc/13/98/99/563139899.db2.gz UCPKPRVNGGFKLI-QHCPKHFHSA-N -1 3 466.368 5.243 1 10 JKCFHM Cc1ccc([C@@H](NC(=O)CNc2cccc(N(C)C)c2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040405283 563140082 /nfs/dbraw/zinc/14/00/82/563140082.db2.gz USFYCWLZNZFATL-RUZDIDTESA-N -1 3 474.992 5.286 1 10 JKCFHM COc1ccc([C@@H](NC(=O)COc2ccc(C)cc2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040891741 563153069 /nfs/dbraw/zinc/15/30/69/563153069.db2.gz LTYMSJUIMSJPOV-XMMPIXPASA-N -1 3 462.933 5.195 1 10 JKCFHM CN(CC(=O)N[C@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1[O-])c1ccccc1 ZINC000040900737 563154701 /nfs/dbraw/zinc/15/47/01/563154701.db2.gz XJCKHMZTPACHIO-HSZRJFAPSA-N -1 3 466.368 5.589 1 10 JKCFHM CN(C)c1cccc(OCC(=O)N[C@H](c2cccc(F)c2)c2cc(Cl)c3cccnc3c2[O-])c1 ZINC000040919228 563156652 /nfs/dbraw/zinc/15/66/52/563156652.db2.gz ILVQPUIRTIFTRS-XMMPIXPASA-N -1 3 479.939 5.084 1 10 JKCFHM O=C(COc1ccccc1)N[C@@H](c1cc(Cl)c2cccnc2c1[O-])c1ccccc1C(F)(F)F ZINC000040933601 563156921 /nfs/dbraw/zinc/15/69/21/563156921.db2.gz VBSRQSPMXGMAKT-JOCHJYFZSA-N -1 3 486.877 5.897 1 10 JKCFHM COc1ccc([C@@H](NC(=O)COc2ccc(Cl)c(C)c2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040935492 563157734 /nfs/dbraw/zinc/15/77/34/563157734.db2.gz RNNIXVAWQNHZMR-XMMPIXPASA-N -1 3 497.378 5.849 1 10 JKCFHM [O-]c1ccc(Cl)cc1C1=NN(C(=S)Nc2ccccc2)[C@@H](c2ccc(N3CCOCC3)cc2)C1 ZINC000049089780 563201994 /nfs/dbraw/zinc/20/19/94/563201994.db2.gz FZVRDRCUSFQMCN-XMMPIXPASA-N -1 3 493.032 5.430 1 10 JKCFHM [O-]c1ccc(Cl)cc1C1=NN(C(=S)Nc2ccccc2)[C@H](c2ccc(N3CCOCC3)cc2)C1 ZINC000049089779 563202033 /nfs/dbraw/zinc/20/20/33/563202033.db2.gz FZVRDRCUSFQMCN-DEOSSOPVSA-N -1 3 493.032 5.430 1 10 JKCFHM