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([O-])CCCCC(N=Nc1ccccc1Cl)c1ccccn1 ZINC000005268768 527576629 /nfs/dbraw/zinc/57/66/29/527576629.db2.gz KWLCIAVHKPBXGK-LTGZKZEYSA-N -1 1 331.803 4.196 50 30 EIEAMM Cc1sc(/N=C/c2cc(Br)ccc2[O-])c(C#N)c1C ZINC000000059340 563971246 /nfs/dbraw/zinc/97/12/46/563971246.db2.gz IEGLUYQXIVWKGV-REZTVBANSA-N -1 1 335.226 4.455 50 30 EIEAMM CN(C)c1ccc(C(=O)/C=C/c2ccc([O-])c(Br)c2)cc1 ZINC000016391916 564084638 /nfs/dbraw/zinc/08/46/38/564084638.db2.gz MWABIBWSYFIQHQ-YCRREMRBSA-N -1 1 346.224 4.117 50 30 EIEAMM O=C1c2ccc([O-])cc2CC/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000058166467 564157901 /nfs/dbraw/zinc/15/79/01/564157901.db2.gz FECMUJVRCLKQHW-KPKJPENVSA-N -1 1 329.739 4.166 50 30 EIEAMM Cc1ccc([O-])c(C(=O)/C=C/c2cc(Cl)cc3c2OCOC3)c1 ZINC000004084181 564160446 /nfs/dbraw/zinc/16/04/46/564160446.db2.gz BQALBBHDRKCYAN-HWKANZROSA-N -1 1 330.767 4.117 50 30 biogenic EIEAMM Cc1ccc(Cl)cc1NC(=O)C([O-])=CC(=O)c1ccc(F)cc1 ZINC000101355469 204005157 /nfs/dbraw/zinc/00/51/57/204005157.db2.gz UTMIAXADLSTQRD-SXGWCWSVSA-N -1 1 333.746 4.051 50 30 EIEAMM CCOc1cc(/C=C/C(=O)c2ccc([O-])cc2)cc(Cl)c1OC ZINC000013041785 207279512 /nfs/dbraw/zinc/27/95/12/207279512.db2.gz AAHMSFOQKOUBLL-RUDMXATFSA-N -1 1 332.783 4.349 50 30 EIEAMM O=[N+]([O-])c1ccc2c(ccc([O-])c2/C=N/c2ccc(Cl)cn2)c1 ZINC000000499568 564018471 /nfs/dbraw/zinc/01/84/71/564018471.db2.gz SYBVAJUXKWPNDB-DJKKODMXSA-N -1 1 327.727 4.253 50 30 EIEAMM C=CCOc1cccc(-c2nc3c(c(=O)[n-]2)Cc2ccccc2O3)c1 ZINC000006748567 564097038 /nfs/dbraw/zinc/09/70/38/564097038.db2.gz BZHWWRJAPCYDMM-UHFFFAOYSA-N -1 1 332.359 4.111 50 30 EIEAMM N#Cc1ccc(S(=O)(=O)[N-]c2ccccc2-c2ccccc2)cc1 ZINC000007057196 564104001 /nfs/dbraw/zinc/10/40/01/564104001.db2.gz WYYJYCZUJPIQBD-UHFFFAOYSA-N -1 1 334.400 4.026 50 30 EIEAMM [O-]c1c(Cl)cc(Cl)c2ccc(N=NCc3cccnc3)nc12 ZINC000003909714 564159686 /nfs/dbraw/zinc/15/96/86/564159686.db2.gz LCRHPXZWVNKDPB-UFWORHAWSA-N -1 1 333.178 4.088 50 30 EIEAMM N#CC(=N[N-]c1ccccc1[N+](=O)[O-])c1nc(-c2ccccc2)cs1 ZINC000033369048 202259073 /nfs/dbraw/zinc/25/90/73/202259073.db2.gz OHMIIMYVZZIGNW-STZFKDTASA-N -1 1 349.375 4.058 50 30 EIEAMM O=C(/C=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc([O-])cc1 ZINC000096766235 201377651 /nfs/dbraw/zinc/37/76/51/201377651.db2.gz XFTXBHHMMXTQIV-LUAWRHEFSA-N -1 1 335.315 4.457 50 30 EIEAMM COc1cc(/C=C/C(=O)c2ccc([O-])cc2)ccc1OCC(C)C ZINC000006649261 258052172 /nfs/dbraw/zinc/05/21/72/258052172.db2.gz MXTXJRPFPIBEBI-ONNFQVAWSA-N -1 1 326.392 4.332 50 30 EIEAMM N#Cc1c([N-]C(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCCCC2 ZINC000003305527 564059153 /nfs/dbraw/zinc/05/91/53/564059153.db2.gz BRKVABXMTLKOCV-UHFFFAOYSA-N -1 1 347.421 4.111 50 30 EIEAMM C=CCOc1ccc(-c2nc3c(c(=O)[n-]2)Cc2cc(C)ccc2O3)cc1 ZINC000006748561 564097088 /nfs/dbraw/zinc/09/70/88/564097088.db2.gz ADSMRPMXBDNOAR-UHFFFAOYSA-N -1 1 346.386 4.419 50 30 EIEAMM CC[C@H](Sc1nc2ccccc2s1)C(=O)ON=c1cc(C)o[n-]1 ZINC000000860003 564130162 /nfs/dbraw/zinc/13/01/62/564130162.db2.gz KSKPLUDIVIIFPF-NSHDSACASA-N -1 1 349.437 4.034 50 30 EIEAMM CCCCCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2[O-])cc1 ZINC000013161705 564133801 /nfs/dbraw/zinc/13/38/01/564133801.db2.gz VDXDMGVYYKZDHV-GOSISDBHSA-N -1 1 326.396 4.211 50 30 EIEAMM COc1cc(/C=N/[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000016214691 563806066 /nfs/dbraw/zinc/80/60/66/563806066.db2.gz ACWGZTSBFZXDDI-QGMBQPNBSA-N -1 1 326.179 4.389 50 30 EIEAMM O=C1c2ccc([O-])cc2CC/C1=C/c1cnc(-c2ccccc2)nc1 ZINC000096188220 201375114 /nfs/dbraw/zinc/37/51/14/201375114.db2.gz LXZJYHNMTLIHKF-YVLHZVERSA-N -1 1 328.371 4.062 50 30 EIEAMM COc1ccc(C(N=Nc2cccc(C(=O)[O-])c2)c2ccccc2)cc1 ZINC000004646497 563506529 /nfs/dbraw/zinc/50/65/29/563506529.db2.gz WKSZSBDANBNQKW-ATJXCDBQSA-N -1 1 346.386 4.258 50 30 EIEAMM CC(=NNc1ccccc1)c1cc2c(C)c(C)c(=O)oc2c(C)c1[O-] ZINC000096343764 564146824 /nfs/dbraw/zinc/14/68/24/564146824.db2.gz YVOAUEYNOFKJTQ-STZFKDTASA-N -1 1 336.391 4.260 50 30 EIEAMM Cc1ccc(/N=C2\NC(=O)/C(=C\c3ccc([O-])c(Cl)c3)S2)cc1 ZINC000004616750 563506255 /nfs/dbraw/zinc/50/62/55/563506255.db2.gz SAWRVKQJFDRAMU-OQLLNIDSSA-N -1 1 344.823 4.246 50 30 EIEAMM COc1ccc(-c2csc(C(C#N)=C([O-])c3ccccc3)n2)cc1 ZINC000058265880 563941166 /nfs/dbraw/zinc/94/11/66/563941166.db2.gz GOSIENGUJCDLEK-MRXNPFEDSA-N -1 1 334.400 4.309 50 30 EIEAMM C=CCSc1nc2c(c(=O)[n-]1)C1(CCCCC1)Cc1ccccc1-2 ZINC000018143495 564018418 /nfs/dbraw/zinc/01/84/18/564018418.db2.gz VJFAVLSLNZJJPJ-UHFFFAOYSA-N -1 1 338.476 4.473 50 30 EIEAMM N#Cc1c([N-]C(=O)c2cc(-c3cccs3)on2)sc2c1CCC2 ZINC000002497901 564090529 /nfs/dbraw/zinc/09/05/29/564090529.db2.gz OKKRDEHOTCBPCT-UHFFFAOYSA-N -1 1 341.417 4.077 50 30 EIEAMM Cc1ccn2c(c1)nc(-c1ccccc1[O-])c2/N=C/c1ccccc1O ZINC000035616515 564129177 /nfs/dbraw/zinc/12/91/77/564129177.db2.gz BVWBNKZUSMCXDL-LPYMAVHISA-N -1 1 343.386 4.472 50 30 EIEAMM C=C(C)Cn1c(COc2ccc(Cl)cc2Cl)n[n-]c1=S ZINC000005685823 210516034 /nfs/dbraw/zinc/51/60/34/210516034.db2.gz AVMAFXZYDDATKF-UHFFFAOYSA-N -1 1 330.240 4.403 50 30 EIEAMM COc1cc(/C=C\C(=O)c2ccc([O-])cc2)ccc1OCC(C)C ZINC000033469730 521981750 /nfs/dbraw/zinc/98/17/50/521981750.db2.gz MXTXJRPFPIBEBI-WMZJFQQLSA-N -1 1 326.392 4.332 50 30 EIEAMM O=C1CCCC2=C1C(c1ccc([O-])c(Cl)c1)C1=C(CCCC1=O)O2 ZINC000000310705 563280646 /nfs/dbraw/zinc/28/06/46/563280646.db2.gz FKIDOPRASAVXIX-UHFFFAOYSA-N -1 1 344.794 4.174 50 30 EIEAMM COc1ccc(Br)cc1/C=C/C(=O)c1ccc([O-])cc1 ZINC000008730065 563638044 /nfs/dbraw/zinc/63/80/44/563638044.db2.gz ORCQJAUSIVGUQM-XBXARRHUSA-N -1 1 333.181 4.059 50 30 EIEAMM CCOC(=O)c1sc(=Nc2ccc(Cl)c(Cl)c2)[n-]c1C ZINC000017195452 258056684 /nfs/dbraw/zinc/05/66/84/258056684.db2.gz KJBNRWAVJKJRJE-MUOMHZFWSA-N -1 1 331.224 4.120 50 30 EIEAMM CCOC(=O)c1sc(=Nc2ccc(Cl)c(Cl)c2)[n-]c1C ZINC000017195455 258056749 /nfs/dbraw/zinc/05/67/49/258056749.db2.gz KJBNRWAVJKJRJE-ZDQRYUTBSA-N -1 1 331.224 4.120 50 30 EIEAMM N#CC(C(=O)Nc1cccc2ccccc21)=C([O-])c1ccc(Cl)o1 ZINC000128725582 563973991 /nfs/dbraw/zinc/97/39/91/563973991.db2.gz PPZLNYFBOLQHCO-CYBMUJFWSA-N -1 1 338.750 4.047 50 30 EIEAMM CCOC(=O)c1sc(=Nc2ccc(Cl)c(Cl)c2)[n-]c1C ZINC000102915820 563983298 /nfs/dbraw/zinc/98/32/98/563983298.db2.gz KJBNRWAVJKJRJE-DUQXYPDUSA-N -1 1 331.224 4.120 50 30 EIEAMM N#CC(=C([O-])c1cccc(Cl)c1)c1nc(-c2ccncc2)cs1 ZINC000128838390 564051020 /nfs/dbraw/zinc/05/10/20/564051020.db2.gz HTVLXSQZWVJQLX-AWEZNQCLSA-N -1 1 339.807 4.349 50 30 EIEAMM Cc1cc(=O)[n-]c(NN=Cc2c3ccccc3cc3ccccc32)n1 ZINC000606346880 1043067232 /nfs/dbraw/zinc/06/72/32/1043067232.db2.gz SCNOQKKVMLAVAZ-UHFFFAOYSA-N -1 1 328.375 4.243 50 30 EIEAMM N#CC(C(=O)Nc1ccccc1Oc1ccccc1)=C([O-])c1ccoc1 ZINC000103504347 564022610 /nfs/dbraw/zinc/02/26/10/564022610.db2.gz AKLWRYCMYVNPBL-MRXNPFEDSA-N -1 1 346.342 4.033 50 30 EIEAMM Cc1nn(-c2ccccc2)c(Cl)c1/C=C\C(=O)c1ccc([O-])cc1 ZINC000033681015 1047744263 /nfs/dbraw/zinc/74/42/63/1047744263.db2.gz VUYIWKRPQYXOHH-QXMHVHEDSA-N -1 1 338.794 4.436 50 30 EIEAMM Cc1cccc(NC(=O)C(O)=CC(=O)c2ccc(Cl)cc2)c1C ZINC000101355419 219123751 /nfs/dbraw/zinc/12/37/51/219123751.db2.gz MDAYUALVHLTSJA-YVLHZVERSA-N -1 1 329.783 4.220 50 30 EIEAMM Cc1cccc(NC(=O)C([O-])=CC(=O)c2ccc(Cl)cc2)c1C ZINC000101355419 219123752 /nfs/dbraw/zinc/12/37/52/219123752.db2.gz MDAYUALVHLTSJA-YVLHZVERSA-N -1 1 329.783 4.220 50 30 EIEAMM C=CCSc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000007709638 564122147 /nfs/dbraw/zinc/12/21/47/564122147.db2.gz PUABRWXIPCMCPL-UHFFFAOYSA-N -1 1 339.869 4.419 50 30 EIEAMM [O-]c1ccccc1-c1nc2ccccn2c1/N=C/c1ccccc1O ZINC000012374327 211359064 /nfs/dbraw/zinc/35/90/64/211359064.db2.gz ZFPITAYKNXYMIX-FYJGNVAPSA-N -1 1 329.359 4.163 50 30 EIEAMM CSCc1cc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)ccc1F ZINC000080252194 564001040 /nfs/dbraw/zinc/00/10/40/564001040.db2.gz OXPCPQXMMWBAEP-ZDUSSCGKSA-N -1 1 339.395 4.055 50 30 EIEAMM CCOC(=O)c1sc(=Nc2ccc(Cl)cc2Cl)[n-]c1C ZINC000016957302 521143037 /nfs/dbraw/zinc/14/30/37/521143037.db2.gz FXAIPGPXKTYENW-XSKXUOKSSA-N -1 1 331.224 4.120 50 30 EIEAMM CC[C@@H](Sc1nc2ccccc2s1)C(=O)ON=c1cc(C)o[n-]1 ZINC000000860004 563917682 /nfs/dbraw/zinc/91/76/82/563917682.db2.gz KSKPLUDIVIIFPF-LLVKDONJSA-N -1 1 349.437 4.034 50 30 EIEAMM N#CC(C(=O)Nc1cccc2ccccc21)=C([O-])c1ccc(Cl)o1 ZINC000128725356 563973969 /nfs/dbraw/zinc/97/39/69/563973969.db2.gz PPZLNYFBOLQHCO-ZDUSSCGKSA-N -1 1 338.750 4.047 50 30 EIEAMM CCCCCCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000002747081 563611711 /nfs/dbraw/zinc/61/17/11/563611711.db2.gz BVGLNEFMKSMXIG-UHFFFAOYSA-N -1 1 325.268 4.296 50 30 EIEAMM O=[N+]([O-])c1ccc([O-])c(/N=C/c2cc(Cl)cc(Cl)c2O)c1 ZINC000086040943 563974100 /nfs/dbraw/zinc/97/41/00/563974100.db2.gz LSPGIZYBWAWNPY-OMCISZLKSA-N -1 1 327.123 4.063 50 30 EIEAMM N#CC(=C([O-])c1cccc(Cl)c1)c1nc(-c2ccncc2)cs1 ZINC000128838174 564051034 /nfs/dbraw/zinc/05/10/34/564051034.db2.gz HTVLXSQZWVJQLX-CQSZACIVSA-N -1 1 339.807 4.349 50 30 EIEAMM N#Cc1cccc(S(=O)(=O)[N-]c2ccccc2-c2ccccc2)c1 ZINC000006328128 564085079 /nfs/dbraw/zinc/08/50/79/564085079.db2.gz PTQBHEASUAORNC-UHFFFAOYSA-N -1 1 334.400 4.026 50 30 EIEAMM CCc1oc(C([O-])=C(C#N)C(=O)Nc2cc(Cl)ccc2C)cc1C ZINC000101652926 568417303 /nfs/dbraw/zinc/41/73/03/568417303.db2.gz UYWUWAHASODRFG-CYBMUJFWSA-N -1 1 344.798 4.073 50 30 EIEAMM COc1ccc(Br)cc1/C=C\C(=O)c1ccc([O-])cc1 ZINC000077020742 1021231198 /nfs/dbraw/zinc/23/11/98/1021231198.db2.gz ORCQJAUSIVGUQM-YWEYNIOJSA-N -1 1 333.181 4.059 50 30 EIEAMM Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc(Br)ccc1[O-] ZINC000004160066 210135160 /nfs/dbraw/zinc/13/51/60/210135160.db2.gz DFRQKHVTDLUODS-LZYBPNLTSA-N -1 1 335.157 4.122 50 30 EIEAMM [O-]c1c(Cl)cc(Cl)c2ccc(N=NCc3ccncc3)nc12 ZINC000003909628 210091549 /nfs/dbraw/zinc/09/15/49/210091549.db2.gz JZUNAOHVNOCBJA-UFWORHAWSA-N -1 1 333.178 4.088 50 30 EIEAMM N#Cc1c(=O)[n-]c(=S)[nH]c1-c1c2ccccc2cc2ccccc21 ZINC000022135368 212279721 /nfs/dbraw/zinc/27/97/21/212279721.db2.gz ZTXHREGLQUYDIY-UHFFFAOYSA-N -1 1 329.384 4.278 50 30 EIEAMM [O-]c1ccc(C=NNc2ccc3ccccc3n2)cc1Br ZINC000020110793 212102379 /nfs/dbraw/zinc/10/23/79/212102379.db2.gz VEFGVDRHKMWGGT-VCHYOVAHSA-N -1 1 342.196 4.149 50 30 EIEAMM C=C(C)COc1ccc(-c2nc(N)ncc2-c2ccccc2)c([O-])c1 ZINC000005577239 210493085 /nfs/dbraw/zinc/49/30/85/210493085.db2.gz HTUAWWXXTIRIJE-UHFFFAOYSA-N -1 1 333.391 4.053 50 30 EIEAMM O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1cccc([O-])c1Cl ZINC000015016136 563772514 /nfs/dbraw/zinc/77/25/14/563772514.db2.gz UKDTZJPLUAOWEB-JYRVWZFOSA-N -1 1 348.786 4.076 50 30 EIEAMM O=C1c2ccc([O-])cc2CC/C1=C\c1cnc(-c2ccccc2)nc1 ZINC000065488240 564106382 /nfs/dbraw/zinc/10/63/82/564106382.db2.gz LXZJYHNMTLIHKF-LICLKQGHSA-N -1 1 328.371 4.062 50 30 EIEAMM [O-]C1=CC(c2ccc(Cl)cc2)C=C(O)C1c1nc2ccccc2[nH]1 ZINC000009287718 211061813 /nfs/dbraw/zinc/06/18/13/211061813.db2.gz ZGWKOCLXGFHRMA-UHFFFAOYSA-N -1 1 338.794 4.105 50 30 EIEAMM CC(=NNc1cccc(C)c1)c1cc2c(C)cc(=O)oc2c(C)c1[O-] ZINC000096343758 218744774 /nfs/dbraw/zinc/74/47/74/218744774.db2.gz PZYZTSNMKPIPAR-STZFKDTASA-N -1 1 336.391 4.260 50 30 EIEAMM COC(=O)c1ccc(/N=C/c2cc(C)cc(Br)c2[O-])cc1 ZINC000000218866 563262350 /nfs/dbraw/zinc/26/23/50/563262350.db2.gz FSSQEIOERQBPQT-GIJQJNRQSA-N -1 1 348.196 4.000 50 30 EIEAMM C#CCSc1nc2c(c(=O)[n-]1)C1(CCCCC1)Cc1ccccc1-2 ZINC000018116221 564077334 /nfs/dbraw/zinc/07/73/34/564077334.db2.gz NKYSCVCHOFSWQV-UHFFFAOYSA-N -1 1 336.460 4.333 50 30 biogenic EIEAMM CCOc1ccc2cc(C([O-])=C(C#N)c3nc4ccccc4o3)[nH]c2c1 ZINC000054736545 564122865 /nfs/dbraw/zinc/12/28/65/564122865.db2.gz PSVYRMZTACVYGH-AWEZNQCLSA-N -1 1 345.358 4.198 50 30 EIEAMM CC(=NNc1cccc(F)c1)c1cc2c(C)cc(=O)oc2c(C)c1[O-] ZINC000096343872 564146798 /nfs/dbraw/zinc/14/67/98/564146798.db2.gz SYVZLAULMRGECK-CIAFOILYSA-N -1 1 340.354 4.091 50 30 EIEAMM COc1cc(/C=N/[O-])ccc1OCc1c(Cl)cccc1Cl ZINC000011827282 211253907 /nfs/dbraw/zinc/25/39/07/211253907.db2.gz QYFUTHPMDGRZPE-QGMBQPNBSA-N -1 1 326.179 4.389 50 30 EIEAMM N#Cc1ccc([N-]S(=O)(=O)c2ccccc2-c2ccccc2)cc1 ZINC000032754897 563728016 /nfs/dbraw/zinc/72/80/16/563728016.db2.gz JYJNTHYRRGSIQI-UHFFFAOYSA-N -1 1 334.400 4.026 50 30 EIEAMM CCCCOc1ccccc1NC(=CC(=O)c1ccccc1)C(=O)[O-] ZINC000003618998 520910822 /nfs/dbraw/zinc/91/08/22/520910822.db2.gz AGNRHEPBUZHTHI-SAPNQHFASA-N -1 1 339.391 4.129 50 30 EIEAMM O=C(Nc1cccc(OCC(F)(F)F)c1)c1c(F)ccc([O-])c1F ZINC000328592856 564136758 /nfs/dbraw/zinc/13/67/58/564136758.db2.gz NKKIJESZOCVJPV-UHFFFAOYSA-N -1 1 347.239 4.248 50 30 EIEAMM Cc1cccc(C(=O)/C=C/c2cc(Cl)cc3c2OCOC3)c1[O-] ZINC000004158408 210133766 /nfs/dbraw/zinc/13/37/66/210133766.db2.gz IDRVBFSCBHDQGW-AATRIKPKSA-N -1 1 330.767 4.117 50 30 EIEAMM C=C(C)COc1ccc(-c2ncncc2-c2ccc(OC)cc2)c([O-])c1 ZINC000012477809 211392092 /nfs/dbraw/zinc/39/20/92/211392092.db2.gz ZQDKQNDRQMPANH-UHFFFAOYSA-N -1 1 348.402 4.480 50 30 EIEAMM C=CCn1c(=S)[n-]nc1CCCOc1ccc(Cl)cc1Cl ZINC000002328213 258017620 /nfs/dbraw/zinc/01/76/20/258017620.db2.gz UFRGIAGRUSGHED-UHFFFAOYSA-N -1 1 344.267 4.445 50 30 EIEAMM O=C1c2ccc([O-])cc2O/C1=C\c1oc2cc(O)ccc2c1Cl ZINC000013769665 564090956 /nfs/dbraw/zinc/09/09/56/564090956.db2.gz BJORVQIIJBQALF-CHHVJCJISA-N -1 1 328.707 4.114 50 30 biogenic EIEAMM O=C1c2ccccc2CC/C1=C/c1ccc([O-])c(Br)c1 ZINC000096766586 1041611260 /nfs/dbraw/zinc/61/12/60/1041611260.db2.gz OHPWSFMDDIKMFX-LCYFTJDESA-N -1 1 329.193 4.367 50 30 EIEAMM Cc1ccc([O-])c(C(=O)/C=C/c2cc(Br)ccc2O)c1 ZINC000004393129 210187064 /nfs/dbraw/zinc/18/70/64/210187064.db2.gz GGKAFLBCINZISW-ZZXKWVIFSA-N -1 1 333.181 4.065 50 30 EIEAMM [O-]c1c(F)cccc1/C=N/c1ccc2oc(-c3ccncc3)nc2c1 ZINC000000225324 563988901 /nfs/dbraw/zinc/98/89/01/563988901.db2.gz GEXMPYCZLRHHGF-SSDVNMTOSA-N -1 1 333.322 4.485 50 30 EIEAMM [O-]c1c(/C=N/c2ccccn2)cc(Br)c2ccccc12 ZINC000000499536 564018453 /nfs/dbraw/zinc/01/84/53/564018453.db2.gz NJGRZGCCZYHLST-VXLYETTFSA-N -1 1 327.181 4.454 50 30 EIEAMM Cc1c(N=Cc2ccc([O-])c(Br)c2)cccc1[N+](=O)[O-] ZINC000252623984 564123105 /nfs/dbraw/zinc/12/31/05/564123105.db2.gz PDQKXFPWLJRQCN-UHFFFAOYSA-N -1 1 335.157 4.122 50 30 EIEAMM C=CCN(Cc1ccccc1C)C(=O)Cc1ccc([O-])c(Cl)c1 ZINC000055327339 214307450 /nfs/dbraw/zinc/30/74/50/214307450.db2.gz STYGRBIBYJLZJE-UHFFFAOYSA-N -1 1 329.827 4.111 50 30 EIEAMM O=C1c2ccc([O-])cc2CC/C1=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000098009333 219068011 /nfs/dbraw/zinc/06/80/11/219068011.db2.gz FECMUJVRCLKQHW-GHXNOFRVSA-N -1 1 329.739 4.166 50 30 EIEAMM Cc1ccc(CCC(=O)Nc2n[n-]c(C(F)(F)F)n2)cc1Cl ZINC000036714286 213113367 /nfs/dbraw/zinc/11/33/67/213113367.db2.gz AGAFIGKNWVCCLX-UHFFFAOYSA-N -1 1 332.713 4.006 50 30 EIEAMM N#Cc1c(/N=C/c2cc(Br)ccc2[O-])sc2c1CCC2 ZINC000012363985 211356266 /nfs/dbraw/zinc/35/62/66/211356266.db2.gz BXODHNKFPZENSS-QGMBQPNBSA-N -1 1 347.237 4.327 50 30 EIEAMM Cc1nn(Cc2ccc(C)cc2)c(C)c1/C=C/C(=O)c1ccc([O-])cc1 ZINC000007000002 526288995 /nfs/dbraw/zinc/28/89/95/526288995.db2.gz PGGJLHYMYXYDOG-OUKQBFOZSA-N -1 1 346.430 4.458 50 30 EIEAMM COc1ccc(/C=N/c2cccc(NC(=O)c3ccccc3[O-])c2)cc1 ZINC000000072828 563216201 /nfs/dbraw/zinc/21/62/01/563216201.db2.gz HHNRRHHKRQQVPW-HYARGMPZSA-N -1 1 346.386 4.404 50 30 EIEAMM O=C(C=C([O-])c1ccccc1)C(O)=CC(=O)c1ccc(Cl)cc1 ZINC000100676712 563994766 /nfs/dbraw/zinc/99/47/66/563994766.db2.gz NSSXDNMPSQMUAZ-ODPUSEOTSA-N -1 1 328.751 4.289 50 30 EIEAMM C=CCOc1cccc(-c2nc3c(c(=O)[n-]2)Cc2cc(C)ccc2O3)c1 ZINC000006748568 564097086 /nfs/dbraw/zinc/09/70/86/564097086.db2.gz YIGBWPWXDHCLKW-UHFFFAOYSA-N -1 1 346.386 4.419 50 30 EIEAMM Cc1nc(-c2cccc(C([O-])=C(C#N)c3nc(C)cc(C)n3)c2)cs1 ZINC000076090001 564115602 /nfs/dbraw/zinc/11/56/02/564115602.db2.gz NKDYKIKCNKREGW-MRXNPFEDSA-N -1 1 348.431 4.015 50 30 EIEAMM O=C(/C=C\c1ccccc1OCc1cccnc1)c1ccc([O-])cc1 ZINC000096401751 564147099 /nfs/dbraw/zinc/14/70/99/564147099.db2.gz MBSKSQYTVAXNLG-XFXZXTDPSA-N -1 1 331.371 4.262 50 30 EIEAMM CC(C)c1ccc(/C=C2\Oc3c(ccc([O-])c3CN(C)C)C2=O)cc1 ZINC000020624544 212157087 /nfs/dbraw/zinc/15/70/87/212157087.db2.gz ZQXOMSIWUUQWDQ-ODLFYWEKSA-N -1 1 337.419 4.193 50 30 EIEAMM COc1ccc(/C=N/c2ccc(NC(=O)c3ccccc3[O-])cc2)cc1 ZINC000000072685 563215822 /nfs/dbraw/zinc/21/58/22/563215822.db2.gz NKAWLTWEFOGHAZ-HYARGMPZSA-N -1 1 346.386 4.404 50 30 EIEAMM CCCOc1ccc(C=Nc2sc3c(c2C#N)CCC3)c([O-])c1 ZINC000254478526 1038015345 /nfs/dbraw/zinc/01/53/45/1038015345.db2.gz IZXQOVFOWWKISP-UHFFFAOYSA-N -1 1 326.421 4.353 50 30 EIEAMM COc1ccc2cc(C(C)N=Nc3ccc(C(=O)[O-])cc3)ccc2c1 ZINC000004587149 210228113 /nfs/dbraw/zinc/22/81/13/210228113.db2.gz YKXNRMZXPFYJNL-FYJGNVAPSA-N -1 1 334.375 4.383 50 30 biogenic EIEAMM COc1ccc(/C=C/C(=O)c2cc(C)ccc2[O-])cc1Br ZINC000004393130 210187541 /nfs/dbraw/zinc/18/75/41/210187541.db2.gz YYQPJPPLVUSHNO-QPJJXVBHSA-N -1 1 347.208 4.368 50 30 EIEAMM O=C1c2ccccc2S/C1=C\c1ccc([O-])c(Br)c1 ZINC000000195423 563257670 /nfs/dbraw/zinc/25/76/70/563257670.db2.gz CZMMANAKRAVDER-ZSOIEALJSA-N -1 1 333.206 4.484 50 30 EIEAMM Cc1csc(-c2cccc(C([O-])=C(C#N)c3nc(C)cc(C)n3)c2)n1 ZINC000078869141 564137282 /nfs/dbraw/zinc/13/72/82/564137282.db2.gz KFXTWMVYKPZYBN-INIZCTEOSA-N -1 1 348.431 4.015 50 30 EIEAMM COC(=O)c1ccccc1-c1ccc(/C=C\C(=O)c2ccc([O-])cc2)o1 ZINC000209989519 1038207216 /nfs/dbraw/zinc/20/72/16/1038207216.db2.gz KOYPLTLHWVQCHL-BENRWUELSA-N -1 1 348.354 4.335 50 30 EIEAMM Cc1ccc(C(=O)C=C([O-])C(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000101024086 219114302 /nfs/dbraw/zinc/11/43/02/219114302.db2.gz BBHMXIHMFUSCMW-YBEGLDIGSA-N -1 1 349.308 4.277 50 30 EIEAMM C=C(C)COc1ccc(-c2ncncc2-c2ccccc2OC)c([O-])c1 ZINC000012477773 211392367 /nfs/dbraw/zinc/39/23/67/211392367.db2.gz AIJXJIIIVJEITK-UHFFFAOYSA-N -1 1 348.402 4.480 50 30 EIEAMM [O-]c1ccc(C=NNc2nc3ccccc3s2)cc1Br ZINC000009193476 211050637 /nfs/dbraw/zinc/05/06/37/211050637.db2.gz QDMNMGHSRYGUPR-LZYBPNLTSA-N -1 1 348.225 4.210 50 30 EIEAMM CCOC(=O)c1sc(=Nc2ccc(Cl)cc2Cl)[n-]c1C ZINC000017196509 258056820 /nfs/dbraw/zinc/05/68/20/258056820.db2.gz FXAIPGPXKTYENW-DUQXYPDUSA-N -1 1 331.224 4.120 50 30 EIEAMM COc1ccc(-c2csc(C(C#N)=C([O-])c3ccccc3)n2)cc1 ZINC000058265879 563941179 /nfs/dbraw/zinc/94/11/79/563941179.db2.gz GOSIENGUJCDLEK-INIZCTEOSA-N -1 1 334.400 4.309 50 30 EIEAMM N#CC(C(=O)Nc1ccccc1Oc1ccccc1)=C([O-])c1ccoc1 ZINC000103504343 564022567 /nfs/dbraw/zinc/02/25/67/564022567.db2.gz AKLWRYCMYVNPBL-INIZCTEOSA-N -1 1 346.342 4.033 50 30 EIEAMM C=CCn1c(=S)[n-]nc1-c1cc2cc(Br)ccc2o1 ZINC000005817018 564070633 /nfs/dbraw/zinc/07/06/33/564070633.db2.gz BFHFWDMFOOBFSZ-UHFFFAOYSA-N -1 1 336.214 4.302 50 30 EIEAMM [O-]c1ccc(Br)cc1N=Cc1cc(Cl)ccc1O ZINC000252603940 564121227 /nfs/dbraw/zinc/12/12/27/564121227.db2.gz FVBSNXICXWGVBV-UHFFFAOYSA-N -1 1 326.577 4.264 50 30 EIEAMM Cc1nc(C)c(C(=O)Nc2c([O-])cc(Br)cc2Cl)o1 ZINC000328592047 564136753 /nfs/dbraw/zinc/13/67/53/564136753.db2.gz RIXMZXKQDVLACH-UHFFFAOYSA-N -1 1 345.580 4.049 50 30 EIEAMM Cc1nn(Cc2ccc(C)cc2)c(C)c1/C=C\C(=O)c1ccc([O-])cc1 ZINC000096298650 564146655 /nfs/dbraw/zinc/14/66/55/564146655.db2.gz PGGJLHYMYXYDOG-SEYXRHQNSA-N -1 1 346.430 4.458 50 30 EIEAMM CCOc1c(Cl)cc(/C=C2\Oc3cc([O-])ccc3C2=O)cc1OC ZINC000013015495 1019862717 /nfs/dbraw/zinc/86/27/17/1019862717.db2.gz QCASMTOLMAIMGH-CHHVJCJISA-N -1 1 346.766 4.069 50 30 EIEAMM Clc1c(C=N[N-]c2nc3ccccc3s2)nc2sccn12 ZINC000252616860 564122149 /nfs/dbraw/zinc/12/21/49/564122149.db2.gz KHGAPETUOWGPEJ-UHFFFAOYSA-N -1 1 333.829 4.105 50 30 EIEAMM CCOc1ccc2cc(C([O-])=C(C#N)c3nc4ccccc4o3)[nH]c2c1 ZINC000054736543 564122833 /nfs/dbraw/zinc/12/28/33/564122833.db2.gz PSVYRMZTACVYGH-CQSZACIVSA-N -1 1 345.358 4.198 50 30 EIEAMM O=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccc([O-])cc1 ZINC000005765665 527604283 /nfs/dbraw/zinc/60/42/83/527604283.db2.gz DZNGRAJCFPPXNJ-CSKARUKUSA-N -1 1 335.315 4.457 50 30 EIEAMM O=C(/C=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccc([O-])cc1 ZINC000033528166 527654190 /nfs/dbraw/zinc/65/41/90/527654190.db2.gz DZNGRAJCFPPXNJ-NTMALXAHSA-N -1 1 335.315 4.457 50 30 EIEAMM Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/C(C)(C)C)cc1 ZINC000000272087 563990041 /nfs/dbraw/zinc/99/00/41/563990041.db2.gz SKDGBLREHOWRGE-CPNJWEJPSA-N -1 1 330.453 4.013 50 30 EIEAMM Cc1csc(-c2cccc(C([O-])=C(C#N)c3nc(C)cc(C)n3)c2)n1 ZINC000078869142 564000882 /nfs/dbraw/zinc/00/08/82/564000882.db2.gz KFXTWMVYKPZYBN-MRXNPFEDSA-N -1 1 348.431 4.015 50 30 EIEAMM Cc1nc(-c2cccc(C([O-])=C(C#N)c3nc(C)cc(C)n3)c2)cs1 ZINC000076089998 564115636 /nfs/dbraw/zinc/11/56/36/564115636.db2.gz NKDYKIKCNKREGW-INIZCTEOSA-N -1 1 348.431 4.015 50 30 EIEAMM C=CCSc1ccccc1[N-]S(=O)(=O)c1cc(C)ccc1C ZINC000007709690 564122178 /nfs/dbraw/zinc/12/21/78/564122178.db2.gz OQWAIERUXIDURU-UHFFFAOYSA-N -1 1 333.478 4.382 50 30 EIEAMM CC(=NNc1ccccc1C)c1cc2c(C)cc(=O)oc2c(C)c1[O-] ZINC000096343763 564146815 /nfs/dbraw/zinc/14/68/15/564146815.db2.gz YXIBBEQNLVJNBD-STZFKDTASA-N -1 1 336.391 4.260 50 30 EIEAMM CCOc1c(Cl)cc(/C=C/C(=O)c2ccc([O-])cc2)cc1OC ZINC000013041786 1025316964 /nfs/dbraw/zinc/31/69/64/1025316964.db2.gz CKNUGXXJPOLMIT-RUDMXATFSA-N -1 1 332.783 4.349 50 30 EIEAMM CCOc1ccc(/C=C/C(=O)c2cc(C)cc(C)c2[O-])cc1OC ZINC000004368334 210179930 /nfs/dbraw/zinc/17/99/30/210179930.db2.gz LFXYGKBRLXTZDT-SOFGYWHQSA-N -1 1 326.392 4.312 50 30 EIEAMM S=c1[n-]ncn1N=Cc1ccccc1OCc1ccccc1Cl ZINC000005731313 526388545 /nfs/dbraw/zinc/38/85/45/526388545.db2.gz NMAIZEPAHQCDGS-DJKKODMXSA-N -1 1 344.827 4.055 50 30 EIEAMM CCOC(=O)c1sc(=Nc2ccc(Cl)c(Cl)c2)[n-]c1C ZINC000102915822 563983286 /nfs/dbraw/zinc/98/32/86/563983286.db2.gz KJBNRWAVJKJRJE-XSKXUOKSSA-N -1 1 331.224 4.120 50 30 EIEAMM Cc1ccc(C(=O)C=C(Nc2cccc(C(F)(F)F)c2)C(=O)[O-])cc1 ZINC000002852244 563455689 /nfs/dbraw/zinc/45/56/89/563455689.db2.gz JFYQYZIYSNQXDL-GDNBJRDFSA-N -1 1 349.308 4.277 50 30 EIEAMM C=CCc1cccc(/C=N/c2cc(Br)ccc2[O-])c1O ZINC000013126836 563689587 /nfs/dbraw/zinc/68/95/87/563689587.db2.gz AVBMFCOVWKTUBV-VCHYOVAHSA-N -1 1 332.197 4.339 50 30 EIEAMM Cc1cc([O-])cc2c1C(=O)/C(=C/c1ccc(Br)cc1)O2 ZINC000006670007 564095753 /nfs/dbraw/zinc/09/57/53/564095753.db2.gz HGTSLZQIPGEENR-AUWJEWJLSA-N -1 1 331.165 4.079 50 30 EIEAMM C=CCOc1ccc(-c2nc3c(c(=O)[n-]2)Cc2ccccc2O3)cc1 ZINC000006748560 564097077 /nfs/dbraw/zinc/09/70/77/564097077.db2.gz WUWSUFBOGAXAAA-UHFFFAOYSA-N -1 1 332.359 4.111 50 30 EIEAMM N#Cc1c(N=Cc2cc(Br)ccc2[O-])sc2c1CCC2 ZINC000245228675 564168791 /nfs/dbraw/zinc/16/87/91/564168791.db2.gz BXODHNKFPZENSS-UHFFFAOYSA-N -1 1 347.237 4.327 50 30 EIEAMM Cc1ccc(C(=O)C=C(Nc2cccc(C(F)(F)F)c2)C(=O)[O-])cc1 ZINC000083317483 1040667120 /nfs/dbraw/zinc/66/71/20/1040667120.db2.gz JFYQYZIYSNQXDL-XNTDXEJSSA-N -1 1 349.308 4.277 50 30 EIEAMM CCc1ccccc1NC(=O)C(O)=CC(=O)c1ccc(Cl)cc1 ZINC000101355431 219123980 /nfs/dbraw/zinc/12/39/80/219123980.db2.gz OVNHLIGVYOTSFA-BOPFTXTBSA-N -1 1 329.783 4.166 50 30 EIEAMM CCc1ccccc1NC(=O)C([O-])=CC(=O)c1ccc(Cl)cc1 ZINC000101355431 219123982 /nfs/dbraw/zinc/12/39/82/219123982.db2.gz OVNHLIGVYOTSFA-BOPFTXTBSA-N -1 1 329.783 4.166 50 30 EIEAMM O=C(/C=C/c1ccccc1OCc1cccnc1)c1ccc([O-])cc1 ZINC000044012717 527636567 /nfs/dbraw/zinc/63/65/67/527636567.db2.gz MBSKSQYTVAXNLG-FMIVXFBMSA-N -1 1 331.371 4.262 50 30 EIEAMM O=C([O-])c1ccccc1N=NCc1ccccc1OCc1ccccc1 ZINC000011903689 563995383 /nfs/dbraw/zinc/99/53/83/563995383.db2.gz LUBOSQIBAGDMFD-HYARGMPZSA-N -1 1 346.386 4.410 50 30 EIEAMM COc1cc(Cl)cc(C=NNc2nc3ccccc3s2)c1O ZINC000004524109 210213916 /nfs/dbraw/zinc/21/39/16/210213916.db2.gz PMNXKCKPFRNMIO-CAOOACKPSA-N -1 1 333.800 4.110 50 30 EIEAMM COC(=O)c1ccccc1-c1ccc(/C=C/C(=O)c2ccc([O-])cc2)o1 ZINC000016405687 522252662 /nfs/dbraw/zinc/25/26/62/522252662.db2.gz KOYPLTLHWVQCHL-ZRDIBKRKSA-N -1 1 348.354 4.335 50 30 EIEAMM Cc1ccc(/N=C/c2ccc([O-])c(I)c2)cc1 ZINC000000563774 563347691 /nfs/dbraw/zinc/34/76/91/563347691.db2.gz CJZJDJVJYVRFJX-CXUHLZMHSA-N -1 1 337.160 4.056 50 30 EIEAMM CC(C)(C)c1cc(C=Nn2cn[n-]c2=S)cc(C(C)(C)C)c1O ZINC000005685923 563545515 /nfs/dbraw/zinc/54/55/15/563545515.db2.gz GKRQYYVRWSTHOQ-DJKKODMXSA-N -1 1 332.473 4.123 50 30 EIEAMM C=CCSc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C)c1 ZINC000007709655 564122159 /nfs/dbraw/zinc/12/21/59/564122159.db2.gz JOOPUJYGLSJQFU-UHFFFAOYSA-N -1 1 333.478 4.382 50 30 EIEAMM CCC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3ccno3)sc2C1 ZINC000000153813 564132917 /nfs/dbraw/zinc/13/29/17/564132917.db2.gz PLRWCDARMWKVHU-LLVKDONJSA-N -1 1 343.452 4.401 50 30 EIEAMM O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc([O-])cc1 ZINC000005128129 210396039 /nfs/dbraw/zinc/39/60/39/210396039.db2.gz XFTXBHHMMXTQIV-PKNBQFBNSA-N -1 1 335.315 4.457 50 30 EIEAMM C=CCn1c(CCn2c3ccccc3c3ccccc32)n[n-]c1=S ZINC000005830976 564070654 /nfs/dbraw/zinc/07/06/54/564070654.db2.gz SEGJYUDMAPFJDH-UHFFFAOYSA-N -1 1 334.448 4.477 50 30 EIEAMM Cc1cc([O-])cc2c1C(=O)/C(=C/c1cccc(Br)c1)O2 ZINC000006669945 564095716 /nfs/dbraw/zinc/09/57/16/564095716.db2.gz KSPOPXJYKZBOQH-AUWJEWJLSA-N -1 1 331.165 4.079 50 30 EIEAMM CCOc1c(Cl)cc(/C=C\C(=O)c2ccc([O-])cc2)cc1OC ZINC000096766259 1041609953 /nfs/dbraw/zinc/60/99/53/1041609953.db2.gz CKNUGXXJPOLMIT-WTKPLQERSA-N -1 1 332.783 4.349 50 30 EIEAMM C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc([O-])cc2)c(OC)cc1O ZINC000003873123 210082398 /nfs/dbraw/zinc/08/23/98/210082398.db2.gz KAZSKMJFUPEHHW-DHZHZOJOSA-N -1 1 338.403 4.466 50 30 biogenic,in-vivo EIEAMM O=C(Nc1ccc(/N=C/c2ccccc2O)cc1)c1ccccc1[O-] ZINC000000072678 563215796 /nfs/dbraw/zinc/21/57/96/563215796.db2.gz OSVAVBWOKHPJJG-FYJGNVAPSA-N -1 1 332.359 4.101 50 30 EIEAMM CC1(C)CC(=O)C(=N[N-]c2c(Cl)cc(Cl)cc2Cl)C(=O)C1 ZINC000000351324 563289481 /nfs/dbraw/zinc/28/94/81/563289481.db2.gz ADXMFSZNQRAXBQ-UHFFFAOYSA-N -1 1 347.629 4.373 50 30 EIEAMM Cc1cc([O-])cc2c1C(=O)/C(=C/c1ccccc1Br)O2 ZINC000006662416 564095597 /nfs/dbraw/zinc/09/55/97/564095597.db2.gz CRUGYDLOVNYQDO-AUWJEWJLSA-N -1 1 331.165 4.079 50 30 EIEAMM CCCCCCCCCC(=O)Nc1c(O)c2ccccc2[nH]c1=O ZINC000002273748 258049329 /nfs/dbraw/zinc/04/93/29/258049329.db2.gz VFBBFPLBXGPIJN-UHFFFAOYSA-N -1 1 330.428 4.313 50 30 EIEAMM C=C(Cl)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000005823782 564056546 /nfs/dbraw/zinc/05/65/46/564056546.db2.gz XCFZKENOMYJGHE-UHFFFAOYSA-N -1 1 328.751 4.297 50 30 biogenic EIEAMM C=C(Cl)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000005823782 564056547 /nfs/dbraw/zinc/05/65/47/564056547.db2.gz XCFZKENOMYJGHE-UHFFFAOYSA-N -1 1 328.751 4.297 50 30 biogenic EIEAMM CCc1ccc(C(C)=NNc2nc(-c3ccccc3)cc(=O)[n-]2)cc1 ZINC000252627339 563997981 /nfs/dbraw/zinc/99/79/81/563997981.db2.gz RSHZUEHFYMKWDF-UHFFFAOYSA-N -1 1 332.407 4.248 50 30 EIEAMM CSCc1cc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)ccc1F ZINC000080252189 564001038 /nfs/dbraw/zinc/00/10/38/564001038.db2.gz OXPCPQXMMWBAEP-CYBMUJFWSA-N -1 1 339.395 4.055 50 30 EIEAMM CCC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3ccno3)sc2C1 ZINC000000153810 564132900 /nfs/dbraw/zinc/13/29/00/564132900.db2.gz PLRWCDARMWKVHU-NSHDSACASA-N -1 1 343.452 4.401 50 30 EIEAMM CCCCCOc1ccc([C@H]2Nc3ccccc3C(=O)N2[O-])cc1 ZINC000013161704 564133791 /nfs/dbraw/zinc/13/37/91/564133791.db2.gz VDXDMGVYYKZDHV-SFHVURJKSA-N -1 1 326.396 4.211 50 30 EIEAMM