smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCc1ccc(O)c(O)c1)c1c([O-])cnc2c(F)cccc21 ZINC001566359939 1125596778 /nfs/dbraw/zinc/59/67/78/1125596778.db2.gz SGTVJEWQRJONHC-UHFFFAOYSA-N -1 1 328.299 2.421 10 10 EECEMM Cc1cc(Br)c([O-])c([C@@H]2NC(=O)[C@H]3CSCCN23)c1 ZINC000781558794 1208019576 /nfs/dbraw/zinc/01/95/76/1208019576.db2.gz ZQQFJYGVALMACC-ZYHUDNBSSA-N -1 1 343.246 2.009 10 10 EECEMM Cc1cc(Br)c([O-])c(CN2CCOC[C@]23CCOC3)c1 ZINC000799737872 1305402375 /nfs/dbraw/zinc/40/23/75/1305402375.db2.gz PDHDTKKEIBLFFZ-OAHLLOKOSA-N -1 1 342.233 2.454 10 10 EECEMM CC(C)n1cnnc1[C@@H]1CCCN(C(=O)c2c([O-])c(O)ccc2F)C1 ZINC001160759369 1320259876 /nfs/dbraw/zinc/25/98/76/1320259876.db2.gz OTIFTVLLRYIFOC-LLVKDONJSA-N -1 1 348.378 2.429 10 10 EECEMM Cn1ncc(Cl)c1C(=O)NCc1cccc(Br)c1[O-] ZINC001156792760 1318213968 /nfs/dbraw/zinc/21/39/68/1318213968.db2.gz PKUMIAMBHABRDM-UHFFFAOYSA-N -1 1 344.596 2.472 10 10 EECEMM O=C(NCc1cccc(N2CCOC2=O)c1)c1c(F)ccc(O)c1[O-] ZINC001306389699 1331469517 /nfs/dbraw/zinc/46/95/17/1331469517.db2.gz ZZLQRFJXIINOID-UHFFFAOYSA-N -1 1 346.314 2.124 10 10 EECEMM Cc1cc(C(=O)COC(=O)c2cn[n-]n2)c(C)n1-c1ccc(F)cc1 ZINC000805604735 783640662 /nfs/dbraw/zinc/64/06/62/783640662.db2.gz QCAOITGVLWORHM-UHFFFAOYSA-N -1 1 342.330 2.391 10 10 EECEMM CCC/C=C\[C@H](O)C(=O)NCc1cccc(Br)c1[O-] ZINC000907759499 784844230 /nfs/dbraw/zinc/84/42/30/784844230.db2.gz ZJLHLYNXDWHFMF-LDJOOVGUSA-N -1 1 328.206 2.488 10 10 EECEMM CCOC(=O)CN(Cc1ccccc1O)C(=O)c1ncc(C)cc1[O-] ZINC000819696872 785645170 /nfs/dbraw/zinc/64/51/70/785645170.db2.gz GQRCVKYOHNGSED-UHFFFAOYSA-N -1 1 344.367 2.007 10 10 EECEMM O=C(CCc1ccon1)NCc1cccc(Br)c1[O-] ZINC001448957145 1093967225 /nfs/dbraw/zinc/96/72/25/1093967225.db2.gz DUCMTESZEPZFPG-UHFFFAOYSA-N -1 1 325.162 2.392 10 10 EECEMM O=C([N-]c1c2nonc2ccc1Cl)c1nnc2ccccc2n1 ZINC001539054705 1124043631 /nfs/dbraw/zinc/04/36/31/1124043631.db2.gz YGZGRYXMXGEYSR-UHFFFAOYSA-N -1 1 326.703 2.467 10 10 EECEMM C/C=C\C[C@H](NCc1ccc([N+](=O)[O-])c(OC)c1[O-])C(=O)OCC ZINC000775117185 577430236 /nfs/dbraw/zinc/43/02/36/577430236.db2.gz ACVJIFFMFPXZKY-RNZFLTOJSA-N -1 1 338.360 2.297 10 10 EECEMM O=C(NCc1cccc(C(=O)NC2CC2)c1)c1c(F)ccc(O)c1[O-] ZINC001306387408 1331469356 /nfs/dbraw/zinc/46/93/56/1331469356.db2.gz BFDYTBFSSMFGHC-UHFFFAOYSA-N -1 1 344.342 2.059 10 10 EECEMM O=C(N[C@@H]1CCN(c2ccccc2F)C1)c1c([O-])c(O)ccc1F ZINC001641627850 1352723479 /nfs/dbraw/zinc/72/34/79/1352723479.db2.gz VZTYMIXISSQBGH-SNVBAGLBSA-N -1 1 334.322 2.385 10 10 EECEMM C[C@@H]1C[C@@H](NC(=O)c2c(F)ccc(O)c2[O-])C(=O)N1c1ccccc1 ZINC001654369867 1354147636 /nfs/dbraw/zinc/14/76/36/1354147636.db2.gz NDJMMSOUASEJAE-ZWNOBZJWSA-N -1 1 344.342 2.161 10 10 EECEMM Cc1nc([C@@H]2CN(Cc3c([O-])ccc(Cl)c3F)CCO2)n[nH]1 ZINC000191425531 237257884 /nfs/dbraw/zinc/25/78/84/237257884.db2.gz RDMNICIWBDMWIW-LBPRGKRZSA-N -1 1 326.759 2.185 10 10 EECEMM CO[C@H]1C[C@@H](CNC(=O)NCc2cccc(Br)c2[O-])C1 ZINC000859008602 1294290881 /nfs/dbraw/zinc/29/08/81/1294290881.db2.gz OYAVSGFRZQFQAD-JGZJWPJOSA-N -1 1 343.221 2.379 10 10 EECEMM C/C=C/C[C@@H](NCc1ccc([N+](=O)[O-])c(OC)c1[O-])C(=O)OCC ZINC000775117184 577430256 /nfs/dbraw/zinc/43/02/56/577430256.db2.gz ACVJIFFMFPXZKY-FVOPLDGLSA-N -1 1 338.360 2.297 10 10 EECEMM COc1ncc(C(=O)OCC(=O)c2ccc([O-])c(O)c2)cc1Cl ZINC000792860589 810034537 /nfs/dbraw/zinc/03/45/37/810034537.db2.gz VZXAIXWJLJHJRJ-UHFFFAOYSA-N -1 1 337.715 2.195 10 10 EECEMM O=C(NCc1cccc(Br)c1[O-])c1ccnc2ccnn21 ZINC001568605696 1124628016 /nfs/dbraw/zinc/62/80/16/1124628016.db2.gz RSICGBZSFYGFAH-UHFFFAOYSA-N -1 1 347.172 2.127 10 10 EECEMM COC(=O)Nc1ccc(CCNC(=O)c2c(F)ccc(O)c2[O-])cc1 ZINC001610944028 1352292188 /nfs/dbraw/zinc/29/21/88/1352292188.db2.gz VKIOOXWVQBFKSL-UHFFFAOYSA-N -1 1 348.330 2.388 10 10 EECEMM COc1cnc(C2(NC(=O)C3=CC(=O)CS3)CCCC2)[n-]c1=O ZINC001597945118 1349933862 /nfs/dbraw/zinc/93/38/62/1349933862.db2.gz WVKRNXQQWXTXNY-UHFFFAOYSA-N -1 1 335.385 2.157 10 10 EECEMM Cc1nc(C(C)(C)C)[n-]c(=O)c1C(=O)NCc1c(O)cccc1O ZINC001456232944 1109117649 /nfs/dbraw/zinc/11/76/49/1109117649.db2.gz CNEMSAZLIUEFGQ-UHFFFAOYSA-N -1 1 331.372 2.129 10 10 EECEMM O=C([N-]c1c2nonc2ccc1Cl)c1coc2c1C(=O)NCCC2 ZINC001520358849 1119149744 /nfs/dbraw/zinc/14/97/44/1119149744.db2.gz HZGABTFQDZVKPE-UHFFFAOYSA-N -1 1 346.730 2.398 10 10 EECEMM CC[N@H+](CC(=O)OC)Cc1c(O)c(C(=O)OC)cc2ccccc21 ZINC000728708505 576520179 /nfs/dbraw/zinc/52/01/79/576520179.db2.gz CDAZBDIAQFTBPJ-UHFFFAOYSA-N -1 1 331.368 2.327 10 10 EECEMM C[C@@H]1COCC[C@@H]1C(=O)NCc1cccc(Br)c1[O-] ZINC000768302158 577553502 /nfs/dbraw/zinc/55/35/02/577553502.db2.gz JWORODAQVYNDPH-KOLCDFICSA-N -1 1 328.206 2.444 10 10 EECEMM COC(=O)c1c(C)oc(C)c1S(=O)(=O)[N-]c1ccc(O)cc1F ZINC000758168791 577617358 /nfs/dbraw/zinc/61/73/58/577617358.db2.gz GVTWEPPANUMFKU-UHFFFAOYSA-N -1 1 343.332 2.329 10 10 EECEMM C[C@@H](NCc1cnn(C)n1)c1cc(Br)c(F)cc1[O-] ZINC000806168196 675511190 /nfs/dbraw/zinc/51/11/90/675511190.db2.gz GVWLXPRREZKLJD-SSDOTTSWSA-N -1 1 329.173 2.273 10 10 EECEMM O=C([O-])[C@@]1(C[NH2+]Cc2c([O-])cccc2Br)CCCOC1 ZINC001118917832 1308959008 /nfs/dbraw/zinc/95/90/08/1308959008.db2.gz CXNPIJYJIODEBF-CQSZACIVSA-N -1 1 344.205 2.126 10 10 EECEMM O=C([O-])[C@@H](C[C@H]1CCOC1)[NH2+]Cc1c([O-])cccc1Br ZINC001329683501 1334696207 /nfs/dbraw/zinc/69/62/07/1334696207.db2.gz WVNFUTAYZMCOGO-BXKDBHETSA-N -1 1 344.205 2.124 10 10 EECEMM Cn1ncc([N+](=O)[O-])c1NCc1cccc(Br)c1[O-] ZINC001612343001 1352307612 /nfs/dbraw/zinc/30/76/12/1352307612.db2.gz MXKSCTCJBZWXMY-UHFFFAOYSA-N -1 1 327.138 2.409 10 10 EECEMM CN1CCCc2cc(CNC(=O)c3nc4ccccc4c(=O)[n-]3)ccc21 ZINC000069678629 777398818 /nfs/dbraw/zinc/39/88/18/777398818.db2.gz NXDLNZFJQBWKTO-UHFFFAOYSA-N -1 1 348.406 2.236 10 10 EECEMM O=C1OCCN1C[C@H]1CC[N@@H+](Cc2cc(Cl)c(F)cc2O)C1 ZINC000824454366 788176548 /nfs/dbraw/zinc/17/65/48/788176548.db2.gz FLECJZNQWBHTEU-JTQLQIEISA-N -1 1 328.771 2.459 10 10 EECEMM O=C(COC(=O)c1cccc2ccc(=O)[nH]c21)c1ccc([O-])c(O)c1 ZINC000808633490 812776203 /nfs/dbraw/zinc/77/62/03/812776203.db2.gz ATCHAHPSGDMMQF-UHFFFAOYSA-N -1 1 339.303 2.391 10 10 EECEMM [O-]c1c(F)cc(Br)cc1CN1CC[C@@](O)(C(F)F)C1 ZINC000894889637 683332647 /nfs/dbraw/zinc/33/26/47/683332647.db2.gz TXAXZKGWWXFTLM-LBPRGKRZSA-N -1 1 340.139 2.496 10 10 EECEMM C[C@H]1CN(C(=O)c2c(F)ccc(O)c2[O-])C[C@H](CC(F)(F)F)O1 ZINC000857338733 1293796735 /nfs/dbraw/zinc/79/67/35/1293796735.db2.gz PTYPDBZYIAIOFP-YUMQZZPRSA-N -1 1 337.269 2.419 10 10 EECEMM CCOc1cc(O)ccc1[N-]S(=O)(=O)C[C@H](OCC)C1CC1 ZINC000863408348 1296267676 /nfs/dbraw/zinc/26/76/76/1296267676.db2.gz MMIKLBQSWAMSML-HNNXBMFYSA-N -1 1 329.418 2.348 10 10 EECEMM CS(=O)(=O)c1ccccc1C(=O)NCc1cccc(Cl)c1[O-] ZINC001606861218 1351367603 /nfs/dbraw/zinc/36/76/03/1351367603.db2.gz YOOIIAGVMOQTCA-UHFFFAOYSA-N -1 1 339.800 2.379 10 10 EECEMM C[C@H](NC(=O)c1c([O-])c(O)ccc1F)c1ccc([S@](C)=O)cc1 ZINC001183135225 801491347 /nfs/dbraw/zinc/49/13/47/801491347.db2.gz JAURFLAWGPJFIH-KLVQOETNSA-N -1 1 337.372 2.465 10 10 EECEMM O=C(NCC[C@H]1COc2ccccc2O1)c1c(F)ccc(O)c1[O-] ZINC001472580365 1110559597 /nfs/dbraw/zinc/55/95/97/1110559597.db2.gz WGXCVGNGDZGQHJ-JTQLQIEISA-N -1 1 333.315 2.197 10 10 EECEMM CCc1cc(O)ccc1[N-]S(=O)(=O)c1ccc(C(=O)NC)cc1 ZINC000189427045 1180673576 /nfs/dbraw/zinc/67/35/76/1180673576.db2.gz XZKZWQZFGZMZJC-UHFFFAOYSA-N -1 1 334.397 2.115 10 10 EECEMM COc1ccc(N2CC[C@@H](NC(=O)c3c(F)ccc(O)c3[O-])C2)cc1 ZINC000857302113 1293786362 /nfs/dbraw/zinc/78/63/62/1293786362.db2.gz GVRCDVVWBPHAHK-LLVKDONJSA-N -1 1 346.358 2.254 10 10 EECEMM CN(C)c1ccc(CNC(=O)c2ccc3n[n-]c(=S)n3c2)cc1F ZINC001627046385 1352481406 /nfs/dbraw/zinc/48/14/06/1352481406.db2.gz UGEDUQNXXOJALD-UHFFFAOYSA-N -1 1 345.403 2.153 10 10 EECEMM CCOC(=O)c1ccc(CNC(=O)c2c(F)ccc(O)c2[O-])cc1 ZINC001650737953 1354028290 /nfs/dbraw/zinc/02/82/90/1354028290.db2.gz BHKMTAFBELDTOM-UHFFFAOYSA-N -1 1 333.315 2.344 10 10 EECEMM C[C@H]1C[C@@H](NC(=O)c2c(F)ccc(O)c2[O-])C(=O)N1c1ccccc1 ZINC001654369865 1354147732 /nfs/dbraw/zinc/14/77/32/1354147732.db2.gz NDJMMSOUASEJAE-GXFFZTMASA-N -1 1 344.342 2.161 10 10 EECEMM COc1ccc(O)c([C@@H](C)NC(=O)c2cnc(SC)[n-]c2=O)c1 ZINC001445971459 1091927706 /nfs/dbraw/zinc/92/77/06/1091927706.db2.gz VLLIWRBZDPFZQS-MRVPVSSYSA-N -1 1 335.385 2.109 10 10 EECEMM CC(C)(C)n1ncnc1CNC(=O)NCc1cccc(Cl)c1[O-] ZINC000894627483 682999370 /nfs/dbraw/zinc/99/93/70/682999370.db2.gz HXNCSCHUVPHIPC-UHFFFAOYSA-N -1 1 337.811 2.392 10 10 EECEMM C[C@@H](NC(=O)c1c([O-])c(O)ccc1F)c1ccc([S@@](C)=O)cc1 ZINC001183135227 801491194 /nfs/dbraw/zinc/49/11/94/801491194.db2.gz JAURFLAWGPJFIH-XQHREBAHSA-N -1 1 337.372 2.465 10 10 EECEMM O=C(c1c([O-])c(O)ccc1F)N1CCO[C@H](c2cccc(O)c2)C1 ZINC000789997076 808325109 /nfs/dbraw/zinc/32/51/09/808325109.db2.gz YGHPJVPUAZVDAG-AWEZNQCLSA-N -1 1 333.315 2.156 10 10 EECEMM O=C(Cc1ccc2c(c1)NC(=O)C2)NCc1cccc(Cl)c1[O-] ZINC001472317145 1110551594 /nfs/dbraw/zinc/55/15/94/1110551594.db2.gz XFLBBPLRHFKIQA-UHFFFAOYSA-N -1 1 330.771 2.399 10 10 EECEMM C[C@H](NCc1cc([N+](=O)[O-])ccc1[O-])c1nnc2n1CCCCC2 ZINC000360203857 533911188 /nfs/dbraw/zinc/91/11/88/533911188.db2.gz VSKWOHKYDIVLNX-NSHDSACASA-N -1 1 331.376 2.469 10 10 EECEMM COc1cc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)ccc1O ZINC000797819291 1304844562 /nfs/dbraw/zinc/84/45/62/1304844562.db2.gz DIOMHHDDIHLDGW-UHFFFAOYSA-N -1 1 338.341 2.418 10 10 EECEMM C[C@H](NC(=O)c1nc2ccccc2c(=O)[n-]1)c1ccc(N(C)C)cc1 ZINC000775432400 577437183 /nfs/dbraw/zinc/43/71/83/577437183.db2.gz CPJVUHRTPQPSGH-LBPRGKRZSA-N -1 1 336.395 2.480 10 10 EECEMM C[C@H](NCc1cnn(C)n1)c1cc(Br)cc(F)c1[O-] ZINC000806168756 675522186 /nfs/dbraw/zinc/52/21/86/675522186.db2.gz ZKLOAPJRKLSEIA-ZETCQYMHSA-N -1 1 329.173 2.273 10 10 EECEMM CC(=O)c1cc(Cl)cc(CN2CCC[C@@H]3CCNC(=O)[C@H]32)c1[O-] ZINC000880525634 1201512592 /nfs/dbraw/zinc/51/25/92/1201512592.db2.gz GWEDMKASIPPTQM-ABAIWWIYSA-N -1 1 336.819 2.349 10 10 EECEMM COc1ccc(O)c([C@@H](C)NC(=O)c2ccc3n[n-]c(=S)n3c2)c1 ZINC001137473486 1248677353 /nfs/dbraw/zinc/67/73/53/1248677353.db2.gz KYLIRXYUKJSHAC-SECBINFHSA-N -1 1 344.396 2.223 10 10 EECEMM O=C(NCc1cccc(Br)c1[O-])c1ccn2nccc2n1 ZINC001156792326 1318213069 /nfs/dbraw/zinc/21/30/69/1318213069.db2.gz LZBWVGHJJHLAJQ-UHFFFAOYSA-N -1 1 347.172 2.127 10 10 EECEMM Cc1nnnn1-c1ccc(C(=O)NCc2cccc(Cl)c2[O-])cc1 ZINC001305084547 1331408809 /nfs/dbraw/zinc/40/88/09/1331408809.db2.gz KZLRPGCBZSLVCW-UHFFFAOYSA-N -1 1 343.774 2.260 10 10 EECEMM COCCc1cc(NC(=O)NCc2cccc(Cl)c2[O-])n(C)n1 ZINC000930436470 1206557633 /nfs/dbraw/zinc/55/76/33/1206557633.db2.gz DZJZRGIUCCTRLQ-UHFFFAOYSA-N -1 1 338.795 2.290 10 10 EECEMM O=C(NCc1ccc(N2CCOCC2)c(F)c1)c1ccc([O-])cc1F ZINC001626155557 1227622054 /nfs/dbraw/zinc/62/20/54/1227622054.db2.gz XXYDNNXTGFYTBH-UHFFFAOYSA-N -1 1 348.349 2.437 10 10 EECEMM O=C(c1cnncc1[O-])N(Cc1ccco1)Cc1ccccc1O ZINC001137343148 1250234053 /nfs/dbraw/zinc/23/40/53/1250234053.db2.gz BWILPTJFSBGTSJ-UHFFFAOYSA-N -1 1 325.324 2.323 10 10 EECEMM CSc1cc(O)ccc1[N-]S(=O)(=O)c1cccc(C(N)=O)c1 ZINC001320724586 1332941481 /nfs/dbraw/zinc/94/14/81/1332941481.db2.gz AZXYBHFUFQHQLW-UHFFFAOYSA-N -1 1 338.410 2.014 10 10 EECEMM O=C(Cc1ccc(O)c(O)c1)Nc1ccc(-n2ccc(=O)[n-]2)cc1 ZINC001634381866 1352626805 /nfs/dbraw/zinc/62/68/05/1352626805.db2.gz PKPNUPVSSSCLTK-UHFFFAOYSA-N -1 1 325.324 2.170 10 10 EECEMM O=C(/C=C\c1ccncn1)NCc1cccc(Br)c1[O-] ZINC000765725997 577506158 /nfs/dbraw/zinc/50/61/58/577506158.db2.gz BOIRJBWENIGJJD-PLNGDYQASA-N -1 1 334.173 2.274 10 10 EECEMM Cn1cc([N+](=O)[O-])c(NCc2cccc(Br)c2[O-])n1 ZINC001458371369 1109864258 /nfs/dbraw/zinc/86/42/58/1109864258.db2.gz YQKGDTRJMLZGCK-UHFFFAOYSA-N -1 1 327.138 2.409 10 10 EECEMM Cn1nc(C(=O)NCc2cccc(Cl)c2[O-])c2ccccc2c1=O ZINC001472315851 1110551649 /nfs/dbraw/zinc/55/16/49/1110551649.db2.gz GPRAAUJLKQCSDJ-UHFFFAOYSA-N -1 1 343.770 2.223 10 10 EECEMM CCOC(=O)c1c[n-]c(NC(=O)c2cc3cc(O)c(O)cc3s2)n1 ZINC001625900468 1180863988 /nfs/dbraw/zinc/86/39/88/1180863988.db2.gz OURTYVPQHFZDON-UHFFFAOYSA-N -1 1 347.352 2.465 10 10 EECEMM Cn1c(C=O)ccc1C(=O)NCc1cccc(Br)c1[O-] ZINC001635839426 1352653790 /nfs/dbraw/zinc/65/37/90/1352653790.db2.gz CYLKPCZOVIIUOI-UHFFFAOYSA-N -1 1 337.173 2.236 10 10 EECEMM CCn1nnc(C)c1C(=O)NCc1cccc(Br)c1[O-] ZINC000296607982 465226713 /nfs/dbraw/zinc/22/67/13/465226713.db2.gz GMEZXHOHYDYYFH-UHFFFAOYSA-N -1 1 339.193 2.005 10 10 EECEMM Oc1cc(F)c(Cl)cc1C[N@@H+]1CC[C@@H](CN2CCOCC2)C1 ZINC000295276738 464772258 /nfs/dbraw/zinc/77/22/58/464772258.db2.gz IBIRENYDDVCVGN-LBPRGKRZSA-N -1 1 328.815 2.339 10 10 EECEMM O=C(N[C@H]1CCOC2(CCSCC2)C1)c1c(F)ccc(O)c1[O-] ZINC000295460137 464844710 /nfs/dbraw/zinc/84/47/10/464844710.db2.gz OEVFWDOQYSGQOJ-JTQLQIEISA-N -1 1 341.404 2.412 10 10 EECEMM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1nccn1Cc1ccccc1 ZINC000734095092 577277273 /nfs/dbraw/zinc/27/72/73/577277273.db2.gz JUIVFNZCNGSDSI-LGMDPLHJSA-N -1 1 344.374 2.393 10 10 EECEMM COC(=O)[C@@H](CNC(=O)c1c(F)ccc(O)c1[O-])C1CCCCC1 ZINC000863939912 1197931458 /nfs/dbraw/zinc/93/14/58/1197931458.db2.gz RAOGJXLUTVMWNH-NSHDSACASA-N -1 1 339.363 2.336 10 10 EECEMM O=C(NC[C@@H](O)c1ccc(Cl)c(F)c1)c1c([O-])c(O)ccc1F ZINC001161103595 1320384683 /nfs/dbraw/zinc/38/46/83/1320384683.db2.gz VFEBSGHFLVMENX-GFCCVEGCSA-N -1 1 343.713 2.493 10 10 EECEMM NC(=O)c1cnc(C(=O)NCc2cccc(Cl)c2[O-])c(Cl)c1 ZINC001647830031 1353404154 /nfs/dbraw/zinc/40/41/54/1353404154.db2.gz FLSZAHVJFQRLDG-UHFFFAOYSA-N -1 1 340.166 2.123 10 10 EECEMM CNC(=O)N[C@H]1CCCN(Cc2cc(Cl)cc(C(C)=O)c2[O-])C1 ZINC001660142860 1354403144 /nfs/dbraw/zinc/40/31/44/1354403144.db2.gz UDPBICQEXDIFDP-ZDUSSCGKSA-N -1 1 339.823 2.142 10 10 EECEMM Cn1ncc(Br)c1C(=O)NCc1cccc(Cl)c1[O-] ZINC001647830279 1353404059 /nfs/dbraw/zinc/40/40/59/1353404059.db2.gz QFPJCYPWFFQDAK-UHFFFAOYSA-N -1 1 344.596 2.472 10 10 EECEMM Cc1nc(CNC(=O)c2c(F)ccc(O)c2[O-])nc2ccccc12 ZINC001650764414 1354029248 /nfs/dbraw/zinc/02/92/48/1354029248.db2.gz 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COc1ccccc1N1CC[C@@H](NC(=O)c2c(F)ccc(O)c2[O-])C1 ZINC000295230005 464753725 /nfs/dbraw/zinc/75/37/25/464753725.db2.gz ZDOUTJBZHUUSFT-LLVKDONJSA-N -1 1 346.358 2.254 10 10 EECEMM O=C(CSc1nnnn1Cc1ccccc1)c1ccc([O-])c(O)c1 ZINC000016447334 681703258 /nfs/dbraw/zinc/70/32/58/681703258.db2.gz QROXCGINHSYMCF-UHFFFAOYSA-N -1 1 342.380 2.108 10 10 EECEMM CO[C@@]1(CO)CCCN(Cc2cc(Br)cc(F)c2[O-])C1 ZINC000895251210 684386765 /nfs/dbraw/zinc/38/67/65/684386765.db2.gz SXCZHJHRAHFQRQ-AWEZNQCLSA-N -1 1 348.212 2.267 10 10 EECEMM CC(=O)c1cc(Cl)cc(CN2CCC[C@H]3CCNC(=O)[C@@H]32)c1[O-] ZINC000880525641 1201512770 /nfs/dbraw/zinc/51/27/70/1201512770.db2.gz GWEDMKASIPPTQM-XHDPSFHLSA-N -1 1 336.819 2.349 10 10 EECEMM CSc1ncc(C(=O)NCc2ccc(N(C)C)cc2C)c(=O)[n-]1 ZINC001293280247 1328653064 /nfs/dbraw/zinc/65/30/64/1328653064.db2.gz CPPHWHIWEPGFTF-UHFFFAOYSA-N -1 1 332.429 2.209 10 10 EECEMM O=C(NCc1cccc(Br)c1[O-])c1cnc2cccnn21 ZINC001556480905 1342429021 /nfs/dbraw/zinc/42/90/21/1342429021.db2.gz GZUASSXFGMHSJZ-UHFFFAOYSA-N -1 1 347.172 2.127 10 10 EECEMM CSc1ncc(C(=O)NCc2ccc3c(c2)CCCN3C)c(=O)[n-]1 ZINC001136437169 786707355 /nfs/dbraw/zinc/70/73/55/786707355.db2.gz YPAASNKKFOZFTA-UHFFFAOYSA-N -1 1 344.440 2.217 10 10 EECEMM O=C(NCc1cccc(Br)c1[O-])C1=C[S@@](=O)CCC1 ZINC001448958240 1093968467 /nfs/dbraw/zinc/96/84/67/1093968467.db2.gz IIQGSIRSMYPZMB-IBGZPJMESA-N -1 1 344.230 2.197 10 10 EECEMM COc1cc(O)ccc1[N-]S(=O)(=O)C[C@H]1CCCC(C)(C)O1 ZINC000901702956 1236182142 /nfs/dbraw/zinc/18/21/42/1236182142.db2.gz MGWQNPDTHUUTFH-GFCCVEGCSA-N -1 1 329.418 2.490 10 10 EECEMM Cn1ncc(C(=O)NCc2cccc(Br)c2[O-])c1Cl ZINC001139974621 1314791632 /nfs/dbraw/zinc/79/16/32/1314791632.db2.gz IPNDYSLUVRSKHA-UHFFFAOYSA-N -1 1 344.596 2.472 10 10 EECEMM O=C([O-])[C@]1(C[NH2+]Cc2c([O-])cccc2Br)CCCOC1 ZINC001118917820 1308958511 /nfs/dbraw/zinc/95/85/11/1308958511.db2.gz CXNPIJYJIODEBF-AWEZNQCLSA-N -1 1 344.205 2.126 10 10 EECEMM O=C([O-])[C@@H](C[C@@H]1CCOC1)[NH2+]Cc1c([O-])cccc1Br ZINC001329683503 1334696311 /nfs/dbraw/zinc/69/63/11/1334696311.db2.gz WVNFUTAYZMCOGO-JOYOIKCWSA-N -1 1 344.205 2.124 10 10 EECEMM O=C(NCc1ccnc(OCC2CC2)c1)c1c(F)ccc(O)c1[O-] ZINC001648537967 1353433726 /nfs/dbraw/zinc/43/37/26/1353433726.db2.gz IWVQJWHPECDTAQ-UHFFFAOYSA-N -1 1 332.331 2.351 10 10 EECEMM Cn1c(CO)nc2cc(C(=O)NCc3cccc(Cl)c3[O-])ccc21 ZINC001648608775 1353436117 /nfs/dbraw/zinc/43/61/17/1353436117.db2.gz MAWDZBGIDJRFAG-UHFFFAOYSA-N -1 1 345.786 2.355 10 10 EECEMM O=S(=O)(CC1(F)CC1)NCc1cccc(Br)c1[O-] ZINC000915016494 795541629 /nfs/dbraw/zinc/54/16/29/795541629.db2.gz VGKCOUOCAIMPCG-UHFFFAOYSA-N -1 1 338.198 2.076 10 10 EECEMM CCOC(=O)CN(Cc1ccccc1O)C(=O)c1ccc([O-])cc1F ZINC001451916284 1098030967 /nfs/dbraw/zinc/03/09/67/1098030967.db2.gz KCOSDWDJICDQEM-UHFFFAOYSA-N -1 1 347.342 2.442 10 10 EECEMM O=C(Cn1nnnc1-c1ccsc1)NCc1cccc(Cl)c1[O-] ZINC001472316993 1110551656 /nfs/dbraw/zinc/55/16/56/1110551656.db2.gz QFESKHUFJZZPTK-UHFFFAOYSA-N -1 1 349.803 2.077 10 10 EECEMM 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343.713 2.493 10 10 EECEMM O=C(NC[C@@H](O)c1cc(F)cc(Cl)c1)c1c([O-])c(O)ccc1F ZINC001611237740 1352297396 /nfs/dbraw/zinc/29/73/96/1352297396.db2.gz QTNHJAUJBNNXTN-GFCCVEGCSA-N -1 1 343.713 2.493 10 10 EECEMM O=C(c1ccc([O-])cn1)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC001623640441 1352401635 /nfs/dbraw/zinc/40/16/35/1352401635.db2.gz KDSNHICFFBYRGK-OAHLLOKOSA-N -1 1 328.368 2.314 10 10 EECEMM NC(=O)Cc1ccc(CNC(=O)NCc2cccc(Cl)c2[O-])cc1 ZINC001681692427 1358057096 /nfs/dbraw/zinc/05/70/96/1358057096.db2.gz ZEBSVMKBKYIRFG-UHFFFAOYSA-N -1 1 347.802 2.073 10 10 EECEMM Cc1cc(Br)c([O-])c(CN2C[C@@H](C)O[C@H](CO)C2)c1 ZINC000787416292 807107751 /nfs/dbraw/zinc/10/77/51/807107751.db2.gz AQUFLWTVGVDQQY-PWSUYJOCSA-N -1 1 330.222 2.045 10 10 EECEMM CC(C)(C)c1nnc(CNC(=O)NCc2cccc(Cl)c2[O-])[nH]1 ZINC001478797387 1110657662 /nfs/dbraw/zinc/65/76/62/1110657662.db2.gz IHYMRMRDBUNKCC-UHFFFAOYSA-N -1 1 337.811 2.461 10 10 EECEMM CC1(C)C[C@@](C)(NC(=O)NCc2cccc(Cl)c2[O-])C(=O)O1 ZINC001520140023 1119131074 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COc1ccc(N2CCCN(C(=O)c3ncc(C)cc3[O-])CC2)cc1 ZINC000763242615 577717688 /nfs/dbraw/zinc/71/76/88/577717688.db2.gz DIHVNRQJINUOLD-UHFFFAOYSA-N -1 1 341.411 2.457 10 10 EECEMM O=C(Cn1cc(Br)cn1)NCc1cccc(Cl)c1[O-] ZINC001647827160 1353404119 /nfs/dbraw/zinc/40/41/19/1353404119.db2.gz ZMDJSGNBZDWNBS-UHFFFAOYSA-N -1 1 344.596 2.321 10 10 EECEMM C[C@@H](CC(=O)OCc1ccccc1)NC(=O)c1c(F)ccc(O)c1[O-] ZINC001472531830 1110558210 /nfs/dbraw/zinc/55/82/10/1110558210.db2.gz XTTLOXTYOCTBHG-NSHDSACASA-N -1 1 347.342 2.489 10 10 EECEMM COc1cccc([C@H](CNC(=O)c2c(F)ccc(O)c2[O-])OC)c1 ZINC001472604670 1110560598 /nfs/dbraw/zinc/56/05/98/1110560598.db2.gz FEFTVIMCMREXLN-AWEZNQCLSA-N -1 1 335.331 2.363 10 10 EECEMM O=C(NCc1cccc(Br)c1[O-])c1nnc(C2CC2)o1 ZINC000865984783 1198445263 /nfs/dbraw/zinc/44/52/63/1198445263.db2.gz PZUPIMGBOSFJEX-UHFFFAOYSA-N -1 1 338.161 2.345 10 10 EECEMM O=C(N[C@@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1)c1ccnnc1 ZINC000133826402 462974282 /nfs/dbraw/zinc/97/42/82/462974282.db2.gz 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O=C(NCc1nc(C(F)F)no1)NCc1cccc(Cl)c1[O-] ZINC001676207990 1357120532 /nfs/dbraw/zinc/12/05/32/1357120532.db2.gz WYHWGRITWZTMGP-UHFFFAOYSA-N -1 1 332.694 2.366 10 10 EECEMM CC(=O)c1cc(Cl)cc(CN2CCS(=O)(=O)C(C)(C)C2)c1[O-] ZINC000155408700 462888125 /nfs/dbraw/zinc/88/81/25/462888125.db2.gz CETJAUTVQBFCOW-UHFFFAOYSA-N -1 1 345.848 2.257 10 10 EECEMM O=C(NCc1cccc(Cl)c1[O-])c1cn(Cc2ccccn2)nn1 ZINC001159033365 1319570176 /nfs/dbraw/zinc/57/01/76/1319570176.db2.gz HBYACMIOTGNPKU-UHFFFAOYSA-N -1 1 343.774 2.010 10 10 EECEMM O=C(NCc1ccc(O)cc1O)c1cc(Br)ccc1[O-] ZINC001557084852 1342440327 /nfs/dbraw/zinc/44/03/27/1342440327.db2.gz QMKROTQSAZYDLO-UHFFFAOYSA-N -1 1 338.157 2.496 10 10 EECEMM COC(=O)c1ccc([O-])c([C@H]2NC3(CC3)C(=O)N2c2ccccc2)c1 ZINC000840830165 783023510 /nfs/dbraw/zinc/02/35/10/783023510.db2.gz MTZMEYUTFOXYTB-INIZCTEOSA-N -1 1 338.363 2.346 10 10 EECEMM C[C@@H]1COCC[C@H]1C(=O)NCc1cccc(Br)c1[O-] ZINC000768302159 577553454 /nfs/dbraw/zinc/55/34/54/577553454.db2.gz 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EECEMM CCCOc1ccnc(CC(=O)NCc2cccc(Cl)c2[O-])n1 ZINC001472317005 1110551549 /nfs/dbraw/zinc/55/15/49/1110551549.db2.gz QSAWIPCUCNVAHW-UHFFFAOYSA-N -1 1 335.791 2.483 10 10 EECEMM Cc1cc(C)n(CC(=O)NCc2cccc(Br)c2[O-])n1 ZINC000277432086 463915340 /nfs/dbraw/zinc/91/53/40/463915340.db2.gz DRWGSVDJKAHRJG-UHFFFAOYSA-N -1 1 338.205 2.284 10 10 EECEMM CC(=O)c1cc(Cl)cc(CN2CCC[C@@H]2c2nc(N)n(C)n2)c1[O-] ZINC000295463588 464845680 /nfs/dbraw/zinc/84/56/80/464845680.db2.gz XKQWSLDYSCCBEE-CYBMUJFWSA-N -1 1 349.822 2.296 10 10 EECEMM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1nccn1Cc1ccccc1 ZINC000734095091 577277292 /nfs/dbraw/zinc/27/72/92/577277292.db2.gz JUIVFNZCNGSDSI-GHRIWEEISA-N -1 1 344.374 2.393 10 10 EECEMM C[C@@H](NC(=O)c1nc2ccccc2c(=O)[n-]1)c1ccc(N(C)C)cc1 ZINC000775432399 577437176 /nfs/dbraw/zinc/43/71/76/577437176.db2.gz CPJVUHRTPQPSGH-GFCCVEGCSA-N -1 1 336.395 2.480 10 10 EECEMM CCCNC(=O)c1cccc(CNC(=O)c2c(F)ccc(O)c2[O-])c1 ZINC001306387697 1331469114 /nfs/dbraw/zinc/46/91/14/1331469114.db2.gz 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COc1cccnc1C(=O)NCc1cccc(Br)c1[O-] ZINC001156792134 1318212109 /nfs/dbraw/zinc/21/21/09/1318212109.db2.gz LVHSWPDNKXXQHJ-UHFFFAOYSA-N -1 1 337.173 2.488 10 10 EECEMM O=C(C[C@@H]1Oc2ccccc2NC1=O)NCc1cccc(Cl)c1[O-] ZINC001305069732 1331408828 /nfs/dbraw/zinc/40/88/28/1331408828.db2.gz MOKIRDDGSPREKQ-AWEZNQCLSA-N -1 1 346.770 2.452 10 10 EECEMM CCOC(=O)CC(C)(C)CC(=O)C(=O)c1cnc(C2CC2)[n-]c1=O ZINC001636063693 1352658282 /nfs/dbraw/zinc/65/82/82/1352658282.db2.gz XOZHAPDAWQVVDP-UHFFFAOYSA-N -1 1 334.372 2.181 10 10 EECEMM O=C(NCc1cccc(Cl)c1[O-])c1cnc2sccn2c1=O ZINC001647826977 1353404196 /nfs/dbraw/zinc/40/41/96/1353404196.db2.gz RAWFFWQPXMOTOU-UHFFFAOYSA-N -1 1 335.772 2.045 10 10 EECEMM Cn1ncc(CNCc2cc(Cl)cc(Br)c2[O-])n1 ZINC000708178334 786763743 /nfs/dbraw/zinc/76/37/43/786763743.db2.gz PBPKMZQDQIXZBE-UHFFFAOYSA-N -1 1 331.601 2.226 10 10 EECEMM CO[C@H](C)[C@H](C)NC(=O)NCc1cccc(Br)c1[O-] ZINC000277580385 463921772 /nfs/dbraw/zinc/92/17/72/463921772.db2.gz SIAJCMBNEATSMY-DTWKUNHWSA-N -1 1 331.210 2.377 10 10 EECEMM COC(=O)[C@H](CNC(=O)c1c(F)ccc(O)c1[O-])C1CCCCC1 ZINC000863939911 1197930592 /nfs/dbraw/zinc/93/05/92/1197930592.db2.gz RAOGJXLUTVMWNH-LLVKDONJSA-N -1 1 339.363 2.336 10 10 EECEMM COC(=O)C(C)(C)N1CCN(Cc2cccc(Cl)c2[O-])CC1 ZINC000779191635 1209271447 /nfs/dbraw/zinc/27/14/47/1209271447.db2.gz SEAFNMMATPLFDT-UHFFFAOYSA-N -1 1 326.824 2.115 10 10 EECEMM C[C@H]1CC[N@@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C[C@H]1C(=O)[O-] ZINC000843039589 1315825745 /nfs/dbraw/zinc/82/57/45/1315825745.db2.gz CEGMWHVKCOPLID-GZMMTYOYSA-N -1 1 328.752 2.496 10 10 EECEMM Cc1ncoc1CNC(=O)NCc1cccc(Br)c1[O-] ZINC001565443092 1342555284 /nfs/dbraw/zinc/55/52/84/1342555284.db2.gz DPFKQNWAMYIJKK-UHFFFAOYSA-N -1 1 340.177 2.451 10 10 EECEMM CCO[C@@H]1[C@@H](C)[C@@H]1C(=O)NCc1cccc(Br)c1[O-] ZINC000907756931 784842517 /nfs/dbraw/zinc/84/25/17/784842517.db2.gz AVJAFLQKANCLJQ-LJUAHTATSA-N -1 1 328.206 2.442 10 10 EECEMM Cn1c(CCNC(=O)c2c(F)ccc(O)c2[O-])nc2ccccc21 ZINC001182698998 801311976 /nfs/dbraw/zinc/31/19/76/801311976.db2.gz YLCZNVSFFMUZPC-UHFFFAOYSA-N -1 1 329.331 2.096 10 10 EECEMM O=C(c1c([O-])c(O)ccc1F)N1CCC[C@@H]([C@@H](O)C(F)(F)F)C1 ZINC000296934948 465240664 /nfs/dbraw/zinc/24/06/64/465240664.db2.gz XFNYDUGGAXIHLZ-JMCQJSRRSA-N -1 1 337.269 2.012 10 10 EECEMM O=[N+]([O-])c1cc(Cl)cc(CN2CC[C@@H](Nc3ncccn3)C2)c1[O-] ZINC000843415977 1315910916 /nfs/dbraw/zinc/91/09/16/1315910916.db2.gz NMOPJCGRWMOYAP-GFCCVEGCSA-N -1 1 349.778 2.430 10 10 EECEMM Cn1cc(C(=O)NCc2cccc(Br)c2[O-])c(Cl)n1 ZINC001556481318 1342428836 /nfs/dbraw/zinc/42/88/36/1342428836.db2.gz QLBKJLGZMXJMRI-UHFFFAOYSA-N -1 1 344.596 2.472 10 10 EECEMM O=C(NCc1ccn(-c2ccccc2)n1)c1c(F)ccc(O)c1[O-] ZINC001650751887 1354028602 /nfs/dbraw/zinc/02/86/02/1354028602.db2.gz CKNMEHYUAYZQHR-UHFFFAOYSA-N -1 1 327.315 2.353 10 10 EECEMM O=C(Cn1nnc(-c2ccccc2)n1)NCc1cccc(Cl)c1[O-] ZINC001653563992 1354127589 /nfs/dbraw/zinc/12/75/89/1354127589.db2.gz VWVVBCDICYKGOK-UHFFFAOYSA-N -1 1 343.774 2.016 10 10 EECEMM CCO[C@@H]1[C@H](C)[C@@H]1C(=O)NCc1cccc(Br)c1[O-] ZINC000907756936 784842527 /nfs/dbraw/zinc/84/25/27/784842527.db2.gz AVJAFLQKANCLJQ-YDEJPDAXSA-N -1 1 328.206 2.442 10 10 EECEMM C[C@H](CC(=O)OCc1ccccc1)NC(=O)c1c(F)ccc(O)c1[O-] ZINC001472531829 1110558185 /nfs/dbraw/zinc/55/81/85/1110558185.db2.gz XTTLOXTYOCTBHG-LLVKDONJSA-N -1 1 347.342 2.489 10 10 EECEMM COc1c([O-])c(CN2CCOC[C@H]2CC(F)F)ccc1[N+](=O)[O-] ZINC000289783425 464094652 /nfs/dbraw/zinc/09/46/52/464094652.db2.gz RSNRXIILXIIPFO-SNVBAGLBSA-N -1 1 332.303 2.165 10 10 EECEMM O=C(NC[C@@H](CO)c1ccc(Cl)cc1)c1c([O-])c(O)ccc1F ZINC001161775031 1320620227 /nfs/dbraw/zinc/62/02/27/1320620227.db2.gz MECBRSMLUDYLRH-JTQLQIEISA-N -1 1 339.750 2.396 10 10 EECEMM O=C(N[C@H](C[C@H]1CCCO1)C(F)(F)F)c1c(F)ccc(O)c1[O-] ZINC000848391278 1338696203 /nfs/dbraw/zinc/69/62/03/1338696203.db2.gz BTVZLOOJPHWXNM-GMSGAONNSA-N -1 1 337.269 2.467 10 10 EECEMM O=C(N[C@@H]1COc2cc(F)cc(F)c21)c1c(F)ccc(O)c1[O-] ZINC001638567752 1352689750 /nfs/dbraw/zinc/68/97/50/1352689750.db2.gz ZSYZOQIXFZKHLS-SECBINFHSA-N -1 1 325.242 2.379 10 10 EECEMM NC(=O)N[C@H](CC(=O)NCc1cccc(Cl)c1[O-])c1ccccc1 ZINC001648606369 1353435871 /nfs/dbraw/zinc/43/58/71/1353435871.db2.gz PJGKGRFGXZSJGW-CQSZACIVSA-N -1 1 347.802 2.462 10 10 EECEMM Cc1[nH]c(=O)[nH]c(=S)c1C(=O)NCc1cccc(Cl)c1[O-] ZINC001653567276 1354127701 /nfs/dbraw/zinc/12/77/01/1354127701.db2.gz SDZYRHBARKRKOF-UHFFFAOYSA-N -1 1 325.777 2.068 10 10 EECEMM CN(Cc1ccc([S@@](C)=O)cc1)C(=O)c1c([O-])c(O)ccc1F ZINC001472521470 1110557927 /nfs/dbraw/zinc/55/79/27/1110557927.db2.gz XOJORFYZACPBID-HSZRJFAPSA-N -1 1 337.372 2.247 10 10 EECEMM C[C@H]1COCC[C@@H]1NC(=O)NCc1cccc(Br)c1[O-] ZINC000277506742 463918333 /nfs/dbraw/zinc/91/83/33/463918333.db2.gz ROHZSERBGXNTJI-CABZTGNLSA-N -1 1 343.221 2.379 10 10 EECEMM Cn1cc(CNCc2cc([N+](=O)[O-])ccc2[O-])c(Br)n1 ZINC000858121075 1294013042 /nfs/dbraw/zinc/01/30/42/1294013042.db2.gz UASQCRCQQKDLAX-UHFFFAOYSA-N -1 1 341.165 2.086 10 10 EECEMM C[C@@H](NC(=O)c1ccc([O-])cn1)c1ccc(N2CCOCC2)cc1 ZINC001292236596 1328373098 /nfs/dbraw/zinc/37/30/98/1328373098.db2.gz YERQKMGJRKFYPX-CYBMUJFWSA-N -1 1 327.384 2.115 10 10 EECEMM Cc1cnc2c(cnn2CC(=O)NCc2cccc(Cl)c2[O-])c1 ZINC001180420208 800425697 /nfs/dbraw/zinc/42/56/97/800425697.db2.gz IMZGSKYQQGNQFX-UHFFFAOYSA-N -1 1 330.775 2.415 10 10 EECEMM Cn1cc(CCNC(=O)c2c(F)ccc(O)c2[O-])c2cccnc21 ZINC001184151935 801895563 /nfs/dbraw/zinc/89/55/63/801895563.db2.gz AFZNNWKUCOULIO-UHFFFAOYSA-N -1 1 329.331 2.096 10 10 EECEMM COC(=O)c1ccc(CC(=O)NCc2cccc(Cl)c2[O-])cn1 ZINC001457037167 1109424956 /nfs/dbraw/zinc/42/49/56/1109424956.db2.gz QDJRGQCRFFQPLL-UHFFFAOYSA-N -1 1 334.759 2.086 10 10 EECEMM CO[C@@H](C)[C@H](C)NC(=O)NCc1cccc(Br)c1[O-] ZINC000277580389 463921487 /nfs/dbraw/zinc/92/14/87/463921487.db2.gz SIAJCMBNEATSMY-IUCAKERBSA-N -1 1 331.210 2.377 10 10 EECEMM CC(C)n1cnnc1[C@H]1CCCN(C(=O)c2c([O-])c(O)ccc2F)C1 ZINC001160759372 1320259693 /nfs/dbraw/zinc/25/96/93/1320259693.db2.gz OTIFTVLLRYIFOC-NSHDSACASA-N -1 1 348.378 2.429 10 10 EECEMM Cc1cc(Br)c([O-])c(CN2CC(=O)N(C3CC3)C2)c1 ZINC000790942194 809013000 /nfs/dbraw/zinc/01/30/00/809013000.db2.gz AGRJLXCUCUTROU-UHFFFAOYSA-N -1 1 325.206 2.227 10 10 EECEMM CC(C)(C)OC(=O)[C@H]1CCN(C(=O)c2c(F)ccc(O)c2[O-])C1 ZINC000295094551 464702543 /nfs/dbraw/zinc/70/25/43/464702543.db2.gz JPMISPLYLIAHTN-VIFPVBQESA-N -1 1 325.336 2.041 10 10 EECEMM CC(=O)c1cc(Cl)cc(CN2CCN3C(=O)OCC[C@H]3C2)c1[O-] ZINC000764448692 577736212 /nfs/dbraw/zinc/73/62/12/577736212.db2.gz UUQKWSRKBIDTOX-ZDUSSCGKSA-N -1 1 338.791 2.275 10 10 EECEMM C[C@H](NCc1cn(C)nn1)c1cc(Br)c(F)cc1[O-] ZINC000757654256 577861972 /nfs/dbraw/zinc/86/19/72/577861972.db2.gz DGZQDTSRBLMOFF-ZETCQYMHSA-N -1 1 329.173 2.273 10 10 EECEMM O=C1OC[C@H]2CN(Cc3cc(Cl)cc(Br)c3[O-])C[C@@H]12 ZINC000895415315 684592873 /nfs/dbraw/zinc/59/28/73/684592873.db2.gz UAYUFBZJCVOZCM-PSASIEDQSA-N -1 1 346.608 2.413 10 10 EECEMM CCO[C@@H]1[C@H](C)[C@H]1C(=O)NCc1cccc(Br)c1[O-] ZINC000907756934 784842273 /nfs/dbraw/zinc/84/22/73/784842273.db2.gz AVJAFLQKANCLJQ-XTWCZFFVSA-N -1 1 328.206 2.442 10 10 EECEMM CCOc1ccc(N2CCN(C(=O)c3ccc([O-])cn3)CC2)cc1 ZINC001446421050 1100832639 /nfs/dbraw/zinc/83/26/39/1100832639.db2.gz RRFVQRVAXGADGP-UHFFFAOYSA-N -1 1 327.384 2.148 10 10 EECEMM O=C([N-]c1c2nonc2ccc1Cl)c1cn(-c2cccnc2)nn1 ZINC001525080878 1120264855 /nfs/dbraw/zinc/26/48/55/1120264855.db2.gz LDZBNHLWIVZKBZ-UHFFFAOYSA-N -1 1 341.718 2.104 10 10 EECEMM Cc1nc([C@H]2CN(Cc3c([O-])ccc(Cl)c3F)CCO2)n[nH]1 ZINC000191425545 237255812 /nfs/dbraw/zinc/25/58/12/237255812.db2.gz RDMNICIWBDMWIW-GFCCVEGCSA-N -1 1 326.759 2.185 10 10 EECEMM O=C(Cc1ccc(-n2cnnc2)cc1)NCc1cccc(Cl)c1[O-] ZINC001159041682 1319574392 /nfs/dbraw/zinc/57/43/92/1319574392.db2.gz XRQWOKNDYCJXEU-UHFFFAOYSA-N -1 1 342.786 2.485 10 10 EECEMM O=C(NCc1cccc(O)c1O)c1c([O-])cnc2c(F)cccc21 ZINC001643812339 1352752242 /nfs/dbraw/zinc/75/22/42/1352752242.db2.gz FVDHFOXTQHGEKG-UHFFFAOYSA-N -1 1 328.299 2.421 10 10 EECEMM Cn1ncc(Br)c1CNCc1ccc(F)c(F)c1[O-] ZINC000703394910 1196459469 /nfs/dbraw/zinc/45/94/69/1196459469.db2.gz NONHIIBWJNBUPM-UHFFFAOYSA-N -1 1 332.148 2.456 10 10 EECEMM O=C(C[C@H]1CC[C@@H](C(F)(F)F)O1)OCC(=O)c1ccc([O-])c(O)c1 ZINC000923720111 1205901945 /nfs/dbraw/zinc/90/19/45/1205901945.db2.gz AXQKKSAALPJING-RNCFNFMXSA-N -1 1 348.273 2.324 10 10 EECEMM O=C(COC(=O)C1(C(F)(F)F)CCOCC1)c1ccc([O-])c(O)c1 ZINC000850138294 1277062544 /nfs/dbraw/zinc/06/25/44/1277062544.db2.gz CXWBFXMYTPCWEP-UHFFFAOYSA-N -1 1 348.273 2.183 10 10 EECEMM Cc1cc(CC(=O)NCc2cccc(Br)c2[O-])on1 ZINC001626821926 1352474104 /nfs/dbraw/zinc/47/41/04/1352474104.db2.gz HAGASIOJNKVMEV-UHFFFAOYSA-N -1 1 325.162 2.310 10 10 EECEMM Cc1cc(C=O)c(C)n1-c1cc(C(=O)N(C)c2nn[n-]n2)ccc1C ZINC001642430518 1352731057 /nfs/dbraw/zinc/73/10/57/1352731057.db2.gz HSPCZMDIJDXTGG-UHFFFAOYSA-N -1 1 338.371 2.005 10 10 EECEMM CCc1cccc(NC(=O)CNC(=O)c2c(F)ccc(O)c2[O-])c1 ZINC001654259195 1354145153 /nfs/dbraw/zinc/14/51/53/1354145153.db2.gz MOPRTTIEPGOVKD-UHFFFAOYSA-N -1 1 332.331 2.168 10 10 EECEMM C[C@@H](NC(=O)c1c([O-])c(O)ccc1F)c1ccc([S@](C)=O)cc1 ZINC001183135226 801491401 /nfs/dbraw/zinc/49/14/01/801491401.db2.gz JAURFLAWGPJFIH-WBNWAKSLSA-N -1 1 337.372 2.465 10 10 EECEMM COc1ccc(N2CCN(C(=O)c3ncc(C)cc3[O-])CC2)cc1 ZINC000778289239 1208071964 /nfs/dbraw/zinc/07/19/64/1208071964.db2.gz IMGYMNOCCPJNTB-UHFFFAOYSA-N -1 1 327.384 2.067 10 10 EECEMM COc1nc(C(=O)NCc2cccc(Br)c2[O-])co1 ZINC001626822976 1352474059 /nfs/dbraw/zinc/47/40/59/1352474059.db2.gz YHXCGBATNYTXRS-UHFFFAOYSA-N -1 1 327.134 2.081 10 10 EECEMM [O-]c1cc(Br)ccc1C[NH2+]C1(c2nnn[n-]2)CCCC1 ZINC000825412895 788621969 /nfs/dbraw/zinc/62/19/69/788621969.db2.gz OWYMDBDRWOMCNL-UHFFFAOYSA-N -1 1 338.209 2.227 10 10 EECEMM COC(=O)[C@]12C[C@H]1C[C@H](NC(=O)NCc1cccc(Cl)c1[O-])C2 ZINC000896209563 684903271 /nfs/dbraw/zinc/90/32/71/684903271.db2.gz WJAIQJQZXMMFGV-GDLVEWKHSA-N -1 1 338.791 2.187 10 10 EECEMM Cn1c(Cl)ncc1C(=O)NCc1cccc(Br)c1[O-] ZINC001623363125 1352395404 /nfs/dbraw/zinc/39/54/04/1352395404.db2.gz BFUXWQOIQMTCSH-UHFFFAOYSA-N -1 1 344.596 2.472 10 10 EECEMM COC(=O)Nc1ccc(CNC(=O)c2c(F)ccc(O)c2[O-])cc1 ZINC001648460817 1353430887 /nfs/dbraw/zinc/43/08/87/1353430887.db2.gz XXRNYELCBZUZLC-UHFFFAOYSA-N -1 1 334.303 2.345 10 10 EECEMM CS(=O)(=O)c1ccc(C(=O)NCc2cccc(Cl)c2[O-])s1 ZINC001472316872 1110551493 /nfs/dbraw/zinc/55/14/93/1110551493.db2.gz KLSGQQFFDOUMFA-UHFFFAOYSA-N -1 1 345.829 2.441 10 10 EECEMM COc1cc2c(c(OC)c1OC)C(=O)c1c(O)c([O-])c(C)cc1C2=O ZINC000014647433 290970770 /nfs/dbraw/zinc/97/07/70/290970770.db2.gz VUVVKGDLHYXJFW-UHFFFAOYSA-N -1 1 344.319 2.207 10 10 biogenic,in-vitro EECEMM CC(=O)c1cc(Cl)cc(CN2CCO[C@H](Cn3cccn3)C2)c1[O-] ZINC000177139456 464940584 /nfs/dbraw/zinc/94/05/84/464940584.db2.gz OMVNRZVIJRCEBE-HNNXBMFYSA-N -1 1 349.818 2.346 10 10 EECEMM Cn1cc(C(=O)NCc2cccc(Br)c2[O-])cc1C=O ZINC001297438813 1329972119 /nfs/dbraw/zinc/97/21/19/1329972119.db2.gz DQSNBBRSGBKOGY-UHFFFAOYSA-N -1 1 337.173 2.236 10 10 EECEMM O=C([O-])[C@H](C[C@H]1CCOC1)[NH2+]Cc1c([O-])cccc1Br ZINC001329683504 1334696374 /nfs/dbraw/zinc/69/63/74/1334696374.db2.gz WVNFUTAYZMCOGO-SKDRFNHKSA-N -1 1 344.205 2.124 10 10 EECEMM Cc1cc(=O)[nH]c(C(=O)NCc2cccc(Br)c2[O-])c1 ZINC000816496843 784058441 /nfs/dbraw/zinc/05/84/41/784058441.db2.gz ZLRYEHZSOVHFFK-UHFFFAOYSA-N -1 1 337.173 2.494 10 10 EECEMM Cc1nn(CC(=O)NCc2cccc(Cl)c2[O-])c2ncccc12 ZINC001457035689 1109423413 /nfs/dbraw/zinc/42/34/13/1109423413.db2.gz JPSAVFJWNOERJU-UHFFFAOYSA-N -1 1 330.775 2.415 10 10 EECEMM Oc1cc(F)c(Cl)cc1C[N@@H+]1CC[C@H](CN2CCOCC2)C1 ZINC000295276735 464772133 /nfs/dbraw/zinc/77/21/33/464772133.db2.gz IBIRENYDDVCVGN-GFCCVEGCSA-N -1 1 328.815 2.339 10 10 EECEMM COc1cc(C(=O)NCCc2ccc(O)c(O)c2)cc(Cl)c1[O-] ZINC000785416442 1188392342 /nfs/dbraw/zinc/39/23/42/1188392342.db2.gz SOBDTTKAKSDXRW-UHFFFAOYSA-N -1 1 337.759 2.438 10 10 EECEMM CC(=O)c1cc(Cl)cc(CN2CCCS(=O)(=O)C[C@@H]2C)c1[O-] ZINC000933317659 1207756869 /nfs/dbraw/zinc/75/68/69/1207756869.db2.gz NFTFXYPDMQAPDM-JTQLQIEISA-N -1 1 345.848 2.257 10 10 EECEMM CCN(CC)c1ccc(CN[C@H](C(=O)[O-])c2cnn(C)c2)cc1F ZINC000841806311 1315616102 /nfs/dbraw/zinc/61/61/02/1315616102.db2.gz FJTINAZWJPRLQI-INIZCTEOSA-N -1 1 334.395 2.321 10 10 EECEMM O=C(NCc1ccc(N2CCC(O)CC2)cc1)c1cccc([O-])c1F ZINC001301350663 1331297336 /nfs/dbraw/zinc/29/73/36/1331297336.db2.gz TYTRBHCYIDLMHT-UHFFFAOYSA-N -1 1 344.386 2.422 10 10 EECEMM CCOc1cc(C(=O)NCc2cccc(Br)c2[O-])[nH]n1 ZINC001623363629 1352395411 /nfs/dbraw/zinc/39/54/11/1352395411.db2.gz IWYZJHRGEBERNK-UHFFFAOYSA-N -1 1 340.177 2.207 10 10 EECEMM O=C(NCc1cccc(Br)c1[O-])c1ncnc2[nH]ccc21 ZINC001626822107 1352474207 /nfs/dbraw/zinc/47/42/07/1352474207.db2.gz IZBPWXDZNWSBLM-UHFFFAOYSA-N -1 1 347.172 2.308 10 10 EECEMM CS(=O)(=O)Nc1ccc([O-])c(C(=O)Nc2cccc(C3CC3)n2)c1 ZINC000293969701 464427642 /nfs/dbraw/zinc/42/76/42/464427642.db2.gz RUWPKSSDKYVDJD-UHFFFAOYSA-N -1 1 347.396 2.288 10 10 EECEMM O=C(N[C@@H]1CCOC2(CCSCC2)C1)c1c(F)ccc(O)c1[O-] ZINC000295460161 464844385 /nfs/dbraw/zinc/84/43/85/464844385.db2.gz OEVFWDOQYSGQOJ-SNVBAGLBSA-N -1 1 341.404 2.412 10 10 EECEMM COc1ccc(NS(=O)(=O)c2cc(F)cc(F)c2[O-])c(OC)c1 ZINC000753014672 577780111 /nfs/dbraw/zinc/78/01/11/577780111.db2.gz CIRXAEKPBDFFDJ-UHFFFAOYSA-N -1 1 345.323 2.488 10 10 EECEMM CN(C)C(=O)N(C)[C@@H]1CCN(Cc2cc(Cl)cc(F)c2[O-])C1 ZINC000827544905 1248409051 /nfs/dbraw/zinc/40/90/51/1248409051.db2.gz NSMGCYSOBPEPHI-GFCCVEGCSA-N -1 1 329.803 2.372 10 10 EECEMM C[C@@H]1CN(C(=O)c2c(F)ccc(O)c2[O-])C[C@@H](CC(F)(F)F)O1 ZINC000857338730 1293796591 /nfs/dbraw/zinc/79/65/91/1293796591.db2.gz PTYPDBZYIAIOFP-HTQZYQBOSA-N -1 1 337.269 2.419 10 10 EECEMM O=C(NCc1c(F)cccc1-n1cccn1)c1c(F)ccc(O)c1[O-] ZINC001651020500 1354037229 /nfs/dbraw/zinc/03/72/29/1354037229.db2.gz HWUHBSVFHHNHDF-UHFFFAOYSA-N -1 1 345.305 2.492 10 10 EECEMM CCN(C(=O)CNC(=O)c1c(F)ccc(O)c1[O-])c1ccccc1 ZINC001651221092 1354045153 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