smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CC/C(=N/[O-])c2ccccc21 39253314 535443259 /nfs/dbraw/zinc/44/32/59/535443259.db2.gz CVGNITBHXPXEOO-BENRWUELSA-N -1 3 190.246 2.095 10 30 AEEEHM [O-]c1ccc(Cl)c(CS)c1 725246323 537894926 /nfs/dbraw/zinc/89/49/26/537894926.db2.gz ULFJXCCADXMYTF-UHFFFAOYSA-N -1 3 174.652 2.475 10 30 AEEEHM CC[C@H](C)/C(Cl)=N/[O-] 234001904 571986966 /nfs/dbraw/zinc/98/69/66/571986966.db2.gz GPPYRMAITPCSGT-CFISNRRBSA-N -1 3 135.594 2.059 10 30 AEEEHM CC(C)CCCC1=CC(=C[O-])C(=O)O1 238139119 572941374 /nfs/dbraw/zinc/94/13/74/572941374.db2.gz WGJXZCUBFIPYOX-VIFPVBQESA-N -1 3 196.246 2.069 10 30 AEEEHM CC(=N[O-])c1csc(C(C)C)n1 307933871 572793910 /nfs/dbraw/zinc/79/39/10/572793910.db2.gz QMOKONSVGRCDRN-UHFFFAOYSA-N -1 3 184.264 2.465 10 30 AEEEHM Cc1cc(CCC=O)cc(Cl)c1[O-] 258210728 573001276 /nfs/dbraw/zinc/00/12/76/573001276.db2.gz UAFKLECKPQDUOI-UHFFFAOYSA-N -1 3 198.649 2.486 10 30 AEEEHM Cc1ccc(C)c2c1CC(C#N)=C2[O-] 74281569 573205009 /nfs/dbraw/zinc/20/50/09/573205009.db2.gz WUZBIGRQXVZXSK-SECBINFHSA-N -1 3 185.226 2.182 10 30 AEEEHM N#Cc1cnc(Oc2ccccc2)[n-]1 259386957 573227088 /nfs/dbraw/zinc/22/70/88/573227088.db2.gz ABNIHNFCZOJCTC-UHFFFAOYSA-N -1 3 185.186 2.074 10 30 AEEEHM N#Cc1c[n-]c(Oc2ccccc2)n1 259386957 573227098 /nfs/dbraw/zinc/22/70/98/573227098.db2.gz ABNIHNFCZOJCTC-UHFFFAOYSA-N -1 3 185.186 2.074 10 30 AEEEHM C[C@@H]1C[C@@H]1/N=C\c1ccccc1[O-] 308312543 573227926 /nfs/dbraw/zinc/22/79/26/573227926.db2.gz SIMVRLNHCVCOOJ-UWYHPKGXSA-N -1 3 175.231 2.220 10 30 AEEEHM C[C@H](CC=O)c1ccc([O-])c(F)c1 257981595 573257032 /nfs/dbraw/zinc/25/70/32/573257032.db2.gz DTMXAEMWOBJFLJ-SSDOTTSWSA-N -1 3 182.194 2.224 10 30 AEEEHM C=CCOc1cccc(C=N[O-])c1 308357627 573354034 /nfs/dbraw/zinc/35/40/34/573354034.db2.gz BVTAHJVAUYJLIN-UHFFFAOYSA-N -1 3 177.203 2.060 10 30 AEEEHM CCc1cc(F)c([O-])c(CCC=O)c1 258016935 573378646 /nfs/dbraw/zinc/37/86/46/573378646.db2.gz HXLVXRPBHCPOAB-UHFFFAOYSA-N -1 3 196.221 2.225 10 30 AEEEHM N#Cc1cc(=O)cc(C2CCCC2)[n-]1 259611160 573395906 /nfs/dbraw/zinc/39/59/06/573395906.db2.gz FYFPLTJYDWRRDE-UHFFFAOYSA-N -1 3 188.230 2.316 10 30 AEEEHM N#CCc1ccc([O-])c2ccoc12 118478855 573405152 /nfs/dbraw/zinc/40/51/52/573405152.db2.gz DOGVQWCCZVXLON-UHFFFAOYSA-N -1 3 173.171 2.204 10 30 AEEEHM N#CCc1cc([O-])cc2ccoc12 118479515 573405737 /nfs/dbraw/zinc/40/57/37/573405737.db2.gz MSLZUTNGGIKSJZ-UHFFFAOYSA-N -1 3 173.171 2.204 10 30 AEEEHM CCOc1ccc(C([O-])=CC=O)cc1 138038288 573440290 /nfs/dbraw/zinc/44/02/90/573440290.db2.gz RUDFSCTUJVYOJL-FPLPWBNLSA-N -1 3 192.214 2.340 10 30 AEEEHM CCOc1ccc(C(=O)C=C[O-])cc1 138038288 573440297 /nfs/dbraw/zinc/44/02/97/573440297.db2.gz RUDFSCTUJVYOJL-FPLPWBNLSA-N -1 3 192.214 2.340 10 30 AEEEHM Cc1ccc([O-])c(CC#N)c1Cl 214291040 571745763 /nfs/dbraw/zinc/74/57/63/571745763.db2.gz FTUAMYMIQCFMBU-UHFFFAOYSA-N -1 3 181.622 2.420 10 30 AEEEHM N#CCSc1ccc([O-])c(F)c1 139812283 571976090 /nfs/dbraw/zinc/97/60/90/571976090.db2.gz VIWWONBGVNNHIW-UHFFFAOYSA-N -1 3 183.207 2.147 10 30 AEEEHM C[C@@H]1CCC[C@H]2C(=O)C=C([O-])[C@H]12 238413650 573477732 /nfs/dbraw/zinc/47/77/32/573477732.db2.gz RIOOZRTUULJREV-MATHAZKKSA-N -1 3 166.220 2.063 10 30 AEEEHM Cc1ccc2cc(C=N[O-])ccc2n1 379488138 572615633 /nfs/dbraw/zinc/61/56/33/572615633.db2.gz LAXPXEUDIFWWLT-UHFFFAOYSA-N -1 3 186.214 2.351 10 30 AEEEHM C=C[C@@H](C)/N=C/c1ccccc1[O-] 238434114 573535723 /nfs/dbraw/zinc/53/57/23/573535723.db2.gz ITENMTCBVYPIDD-YXYQAXARSA-N -1 3 175.231 2.386 10 30 AEEEHM C[C@@H](CC=O)c1ccc(F)cc1[O-] 258053721 573536379 /nfs/dbraw/zinc/53/63/79/573536379.db2.gz KVNZGZWKSJIPLV-ZETCQYMHSA-N -1 3 182.194 2.224 10 30 AEEEHM CC(=N[O-])[C@@H](C)Oc1ccccc1 307970537 572872497 /nfs/dbraw/zinc/87/24/97/572872497.db2.gz GJZFPKQDEFIFDH-SECBINFHSA-N -1 3 179.219 2.304 10 30 AEEEHM COc1cc(C)ccc1/C(C)=N\[O-] 214523072 573592038 /nfs/dbraw/zinc/59/20/38/573592038.db2.gz OZKYKDFQRHTBMM-FLIBITNWSA-N -1 3 179.219 2.202 10 30 AEEEHM N#CCc1cc([O-])cc(Cl)c1 114154311 573063312 /nfs/dbraw/zinc/06/33/12/573063312.db2.gz DHIXZTYSRPZJMB-UHFFFAOYSA-N -1 3 167.595 2.112 10 30 AEEEHM C[C@@H]1C[C@H]1/N=C\c1ccccc1[O-] 308312542 573228585 /nfs/dbraw/zinc/22/85/85/573228585.db2.gz SIMVRLNHCVCOOJ-IDRIWEEKSA-N -1 3 175.231 2.220 10 30 AEEEHM C[C@@H](CC=O)c1ccc([O-])c(F)c1 257981598 573258960 /nfs/dbraw/zinc/25/89/60/573258960.db2.gz DTMXAEMWOBJFLJ-ZETCQYMHSA-N -1 3 182.194 2.224 10 30 AEEEHM C=C[C@H](C)/N=C/c1ccccc1[O-] 238368308 573356808 /nfs/dbraw/zinc/35/68/08/573356808.db2.gz ITENMTCBVYPIDD-KWINOFQJSA-N -1 3 175.231 2.386 10 30 AEEEHM COc1cc([C@H](C)C#N)cc([O-])c1F 214784238 573368745 /nfs/dbraw/zinc/36/87/45/573368745.db2.gz SLHMXCHQDJVTOE-ZCFIWIBFSA-N -1 3 195.193 2.167 10 30 AEEEHM C=C[C@H](C)c1ccc(C=O)c([O-])c1O 238375888 573381789 /nfs/dbraw/zinc/38/17/89/573381789.db2.gz PCEFFHUVNJGKDH-ZETCQYMHSA-N -1 3 192.214 2.200 10 30 AEEEHM CCCC/N=C/c1ccc(O)cc1[O-] 308371416 573382116 /nfs/dbraw/zinc/38/21/16/573382116.db2.gz ROSVUVFDBPWTLY-XYOKQWHBSA-N -1 3 193.246 2.317 10 30 AEEEHM Cc1c(C#N)c([O-])cc2c1CCCC2 258011284 573382977 /nfs/dbraw/zinc/38/29/77/573382977.db2.gz HIDGXGFZSMBMLL-UHFFFAOYSA-N -1 3 187.242 2.451 10 30 AEEEHM C/C(=N/[O-])c1ccc(C)c(F)c1 86493043 573461479 /nfs/dbraw/zinc/46/14/79/573461479.db2.gz NHCGVFFSDYPROF-XFFZJAGNSA-N -1 3 167.183 2.332 10 30 AEEEHM C[C@@H]1C[C@@]1(C)C(Cl)=N[O-] 714699424 573480847 /nfs/dbraw/zinc/48/08/47/573480847.db2.gz PUMHKAZEGAYUPL-INEUFUBQSA-N -1 3 147.605 2.059 10 30 AEEEHM C[C@H]1C[C@]1(C)C(Cl)=N[O-] 714699426 573481080 /nfs/dbraw/zinc/48/10/80/573481080.db2.gz PUMHKAZEGAYUPL-NJGYIYPDSA-N -1 3 147.605 2.059 10 30 AEEEHM Cc1[nH]c2c([O-])ccc(C)c2c1C#N 238459224 573630339 /nfs/dbraw/zinc/63/03/39/573630339.db2.gz ICGPQTCSYMNLTF-UHFFFAOYSA-N -1 3 186.214 2.362 10 30 AEEEHM Cc1ncc(C(F)F)c(CC#N)c1[O-] 238459554 573631743 /nfs/dbraw/zinc/63/17/43/573631743.db2.gz YMEMIRPTDOHNRK-UHFFFAOYSA-N -1 3 198.172 2.099 10 30 AEEEHM N#Cc1cc2[nH]c3cccc([O-])c3c2[nH]1 259535622 573634843 /nfs/dbraw/zinc/63/48/43/573634843.db2.gz CDSUQENBAZTJSZ-UHFFFAOYSA-N -1 3 197.197 2.226 10 30 AEEEHM C[C@H](F)c1ccc([O-])c(C#N)c1 258078474 573676107 /nfs/dbraw/zinc/67/61/07/573676107.db2.gz VJECJKGGHOBEEH-LURJTMIESA-N -1 3 165.167 2.294 10 30 AEEEHM Cc1cc([O-])c(CC#N)nc1C(F)F 238469155 573681564 /nfs/dbraw/zinc/68/15/64/573681564.db2.gz WYUGFVVEFAKHMY-UHFFFAOYSA-N -1 3 198.172 2.099 10 30 AEEEHM COc1cc(C)c(C#N)c(Cl)c1[O-] 258096200 573713310 /nfs/dbraw/zinc/71/33/10/573713310.db2.gz OJSUFRXUOJVSCC-UHFFFAOYSA-N -1 3 197.621 2.234 10 30 AEEEHM O=C1C=C([O-])[C@@H]2C3CCC(CC3)[C@H]12 142923593 573725053 /nfs/dbraw/zinc/72/50/53/573725053.db2.gz NFPJKMSPHXLVOB-MUJHLVEZSA-N -1 3 178.231 2.063 10 30 AEEEHM CC(C)(C)c1cc(O)c([O-])c(C#N)c1 258116076 573747739 /nfs/dbraw/zinc/74/77/39/573747739.db2.gz QCQFKVSSEHCAKL-UHFFFAOYSA-N -1 3 191.230 2.267 10 30 AEEEHM CC(C)(C)c1cc([O-])c(O)c(C#N)c1 258116076 573747743 /nfs/dbraw/zinc/74/77/43/573747743.db2.gz QCQFKVSSEHCAKL-UHFFFAOYSA-N -1 3 191.230 2.267 10 30 AEEEHM Cc1ccc(Cl)c(CCC=O)c1[O-] 258116514 573750433 /nfs/dbraw/zinc/75/04/33/573750433.db2.gz LVKGYXQPBXDCSM-UHFFFAOYSA-N -1 3 198.649 2.486 10 30 AEEEHM C=C(C)COc1cc(C#N)ccc1[O-] 238091264 573764258 /nfs/dbraw/zinc/76/42/58/573764258.db2.gz NRRLBSZTIKCPAC-UHFFFAOYSA-N -1 3 189.214 2.219 10 30 AEEEHM Cc1cc(C(F)F)c([O-])c(CC#N)n1 238509455 573767285 /nfs/dbraw/zinc/76/72/85/573767285.db2.gz HXBSHTIYWKLDDO-UHFFFAOYSA-N -1 3 198.172 2.099 10 30 AEEEHM Cc1ccc2[nH]c(=S)[n-]c2c1C#N 238509970 573767364 /nfs/dbraw/zinc/76/73/64/573767364.db2.gz YXHUJQFYKMQAGS-UHFFFAOYSA-N -1 3 189.243 2.032 10 30 AEEEHM CC(C)(C#N)c1cc([O-])cc(F)c1 238097438 573770230 /nfs/dbraw/zinc/77/02/30/573770230.db2.gz XZLHYGONAZDHIE-UHFFFAOYSA-N -1 3 179.194 2.332 10 30 AEEEHM CC(C)(C#N)c1cc(F)ccc1[O-] 238097053 573770278 /nfs/dbraw/zinc/77/02/78/573770278.db2.gz ZQKKXDVXNQXYBI-UHFFFAOYSA-N -1 3 179.194 2.332 10 30 AEEEHM CC(C)(C#N)c1cccc(F)c1[O-] 238101226 573772920 /nfs/dbraw/zinc/77/29/20/573772920.db2.gz JMBRNWAHUJGXLV-UHFFFAOYSA-N -1 3 179.194 2.332 10 30 AEEEHM COc1cc(Cl)c(C)c(C#N)c1[O-] 258126418 573772944 /nfs/dbraw/zinc/77/29/44/573772944.db2.gz QZWFEJMZGCODSX-UHFFFAOYSA-N -1 3 197.621 2.234 10 30 AEEEHM CC(C)/N=C/c1ccc(C(=O)[O-])cc1 238109049 573778726 /nfs/dbraw/zinc/77/87/26/573778726.db2.gz CYBRTHGOYOJRPF-KPKJPENVSA-N -1 3 191.230 2.212 10 30 AEEEHM C[C@@]1(c2ccccc2[O-])OC1(F)F 238504153 573783031 /nfs/dbraw/zinc/78/30/31/573783031.db2.gz CJWMOTJDZAJRSW-QMMMGPOBSA-N -1 3 186.157 2.230 10 30 AEEEHM C=CCCCC(=O)[N-]O[C@H](C)CC 308437804 573798936 /nfs/dbraw/zinc/79/89/36/573798936.db2.gz XLYQXYCMRFEAQZ-SECBINFHSA-N -1 3 185.267 2.189 10 30 AEEEHM Cc1ccc2c(C#N)c(C)[nH]c2c1[O-] 238514488 573799013 /nfs/dbraw/zinc/79/90/13/573799013.db2.gz QNYDKRBUUUJUAN-UHFFFAOYSA-N -1 3 186.214 2.362 10 30 AEEEHM Cc1ccc2c(C#N)c[nH]c2c1[O-] 238514570 573801241 /nfs/dbraw/zinc/80/12/41/573801241.db2.gz CIUIXEUENLRSLF-UHFFFAOYSA-N -1 3 172.187 2.054 10 30 AEEEHM C=CCCCC(=O)[N-]O[C@@H](C)CC 308437805 573802439 /nfs/dbraw/zinc/80/24/39/573802439.db2.gz XLYQXYCMRFEAQZ-VIFPVBQESA-N -1 3 185.267 2.189 10 30 AEEEHM CC/C(=N\[O-])c1ccc(OC)cc1 100615264 573811754 /nfs/dbraw/zinc/81/17/54/573811754.db2.gz VKCMJUNNJYMGAC-ZHACJKMWSA-N -1 3 179.219 2.284 10 30 AEEEHM COc1c(Cl)cc(C)c(C#N)c1[O-] 258147770 573819007 /nfs/dbraw/zinc/81/90/07/573819007.db2.gz TUCHQVGDEMNHAF-UHFFFAOYSA-N -1 3 197.621 2.234 10 30 AEEEHM N#Cc1cccc(-c2cccc([O-])c2)n1 258147347 573819298 /nfs/dbraw/zinc/81/92/98/573819298.db2.gz RRYKVRHMAHQYPZ-UHFFFAOYSA-N -1 3 196.209 2.326 10 30 AEEEHM Cc1c(C#N)oc2cc([O-])ccc12 238524531 573825410 /nfs/dbraw/zinc/82/54/10/573825410.db2.gz DMNQBOAMNLNFPE-UHFFFAOYSA-N -1 3 173.171 2.319 10 30 AEEEHM Cc1c(C)c(C#N)c([O-])c(C)c1C#N 238539292 573850708 /nfs/dbraw/zinc/85/07/08/573850708.db2.gz KFRUUIUNEHJNSP-UHFFFAOYSA-N -1 3 186.214 2.061 10 30 AEEEHM Cc1c([O-])cnc(C(F)F)c1CC#N 238544203 573857381 /nfs/dbraw/zinc/85/73/81/573857381.db2.gz DNOFTFBYHRCCEP-UHFFFAOYSA-N -1 3 198.172 2.099 10 30 AEEEHM Cc1ccc(C#N)c2[n-]c(=S)[nH]c12 238544054 573858170 /nfs/dbraw/zinc/85/81/70/573858170.db2.gz ZYIVWLZVZPKMNX-UHFFFAOYSA-N -1 3 189.243 2.032 10 30 AEEEHM [O-]N=C(CCCCO)c1ccccc1 308457306 573864426 /nfs/dbraw/zinc/86/44/26/573864426.db2.gz YDCLLEPZALDOEC-UHFFFAOYSA-N -1 3 193.246 2.028 10 30 AEEEHM Cc1cc([O-])c(CCC=O)cc1Cl 258180036 573909044 /nfs/dbraw/zinc/90/90/44/573909044.db2.gz QVPBEXFSVZACDA-UHFFFAOYSA-N -1 3 198.649 2.486 10 30 AEEEHM COc1c(C)c(Cl)cc(C#N)c1[O-] 258181999 573922146 /nfs/dbraw/zinc/92/21/46/573922146.db2.gz WSEDYRCHNPRWMH-UHFFFAOYSA-N -1 3 197.621 2.234 10 30 AEEEHM CC1=C(C)C[C@H]2C([O-])=CC(=O)[C@H]2C1 238198891 573930337 /nfs/dbraw/zinc/93/03/37/573930337.db2.gz TTXSMFUHJLXVOC-BDAKNGLRSA-N -1 3 178.231 2.374 10 30 AEEEHM N#Cc1cc([O-])c2ccsc2c1N 306827173 573933504 /nfs/dbraw/zinc/93/35/04/573933504.db2.gz CYYGUZRFHTVJSM-UHFFFAOYSA-N -1 3 190.227 2.061 10 30 AEEEHM N#CC1=C([O-])c2ccccc2SC1 104097203 573954667 /nfs/dbraw/zinc/95/46/67/573954667.db2.gz ZDBNYOBLOCLSQV-ZETCQYMHSA-N -1 3 189.239 2.115 10 30 AEEEHM O=CCCc1cc(Cl)ccc1[O-] 82060013 573986372 /nfs/dbraw/zinc/98/63/72/573986372.db2.gz GBGUZZUDSFSKCD-UHFFFAOYSA-N -1 3 184.622 2.177 10 30 AEEEHM CCCC(=O)C(Br)=C[O-] 238226185 573987526 /nfs/dbraw/zinc/98/75/26/573987526.db2.gz HQIHAOUNUAUGSA-PLNGDYQASA-N -1 3 193.040 2.150 10 30 AEEEHM CCCC([O-])=C(Br)C=O 238226185 573987529 /nfs/dbraw/zinc/98/75/29/573987529.db2.gz HQIHAOUNUAUGSA-PLNGDYQASA-N -1 3 193.040 2.150 10 30 AEEEHM CCC[C@@H](N)c1cc([O-])ccc1C#N 238233278 573990614 /nfs/dbraw/zinc/99/06/14/573990614.db2.gz SGUNLMWOLZEQJL-LLVKDONJSA-N -1 3 190.246 2.064 10 30 AEEEHM [O-]/N=C(/Cl)c1ccsc1 104479983 574000665 /nfs/dbraw/zinc/00/06/65/574000665.db2.gz CJCWWHJXHUFRIM-FNORWQNLSA-N -1 3 161.613 2.123 10 30 AEEEHM CCC[C@H](N)c1cc([O-])ccc1C#N 238245601 574005092 /nfs/dbraw/zinc/00/50/92/574005092.db2.gz SGUNLMWOLZEQJL-NSHDSACASA-N -1 3 190.246 2.064 10 30 AEEEHM C=C(C)CCC(=O)[N-]OCC(C)C 1161057215 760814253 /nfs/dbraw/zinc/81/42/53/760814253.db2.gz UGZOOEKCFIGLCZ-UHFFFAOYSA-N -1 3 185.267 2.047 10 30 AEEEHM N#Cc1cccc(-c2ccccc2[O-])n1 60201303 1169100094 /nfs/dbraw/zinc/10/00/94/1169100094.db2.gz NJARLJHXVBQGIH-UHFFFAOYSA-N -1 3 196.209 2.326 10 30 AEEEHM CC(C)Oc1cc([O-])cc(C#N)c1 95710615 1169128838 /nfs/dbraw/zinc/12/88/38/1169128838.db2.gz OEIGVSLNKAVPTL-UHFFFAOYSA-N -1 3 177.203 2.051 10 30 AEEEHM CC(C)Oc1cc(C#N)ccc1[O-] 95710577 1169130749 /nfs/dbraw/zinc/13/07/49/1169130749.db2.gz ZFYMWLPYTXNGCT-UHFFFAOYSA-N -1 3 177.203 2.051 10 30 AEEEHM N#Cc1cc(C2CC2)ccc1[O-] 117309302 1169159539 /nfs/dbraw/zinc/15/95/39/1169159539.db2.gz WMGCDLASWAUQHO-UHFFFAOYSA-N -1 3 159.188 2.141 10 30 AEEEHM C=CCc1ccc([O-])c(F)c1 146856957 1169233703 /nfs/dbraw/zinc/23/37/03/1169233703.db2.gz QZUYCUVKLNLQHU-UHFFFAOYSA-N -1 3 152.168 2.260 10 30 AEEEHM C=CCc1cc([O-])cc(F)c1 147138263 1169234261 /nfs/dbraw/zinc/23/42/61/1169234261.db2.gz GRMWXUDGISXLEH-UHFFFAOYSA-N -1 3 152.168 2.260 10 30 AEEEHM CC(C)Cc1ccc([O-])c(C#N)c1 147862933 1169242641 /nfs/dbraw/zinc/24/26/41/1169242641.db2.gz AITWQSLHCSVJNM-UHFFFAOYSA-N -1 3 175.231 2.462 10 30 AEEEHM N#Cc1ccnc(-c2ccccc2[O-])c1 169472935 1169293447 /nfs/dbraw/zinc/29/34/47/1169293447.db2.gz MKFJJOQHHVJORW-UHFFFAOYSA-N -1 3 196.209 2.326 10 30 AEEEHM N#CCCc1c(F)ccc([O-])c1F 214320148 1169335185 /nfs/dbraw/zinc/33/51/85/1169335185.db2.gz MZRAPFPUTIUOBT-UHFFFAOYSA-N -1 3 183.157 2.127 10 30 AEEEHM N#CCCc1cc(F)cc(F)c1[O-] 214319729 1169335229 /nfs/dbraw/zinc/33/52/29/1169335229.db2.gz CJFGMKUYSSGCIB-UHFFFAOYSA-N -1 3 183.157 2.127 10 30 AEEEHM C=C(C)CCC(=O)[N-]OC(C)(C)C 1472531909 1170591378 /nfs/dbraw/zinc/59/13/78/1170591378.db2.gz AEXSTWGPGDYPIG-UHFFFAOYSA-N -1 3 185.267 2.189 10 30 AEEEHM C=C(C)CCC(=O)N([O-])CCCC 1472620429 1170593365 /nfs/dbraw/zinc/59/33/65/1170593365.db2.gz BGGWHZGGNLBEGG-UHFFFAOYSA-N -1 3 185.267 2.361 10 30 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/nfs/dbraw/zinc/68/76/95/572687695.db2.gz XXMHRSFGXPOKCA-UHFFFAOYSA-N -1 3 196.209 2.331 10 30 AEEEHM COc1c([O-])ccc2cc(C#N)ccc12 238435718 572709947 /nfs/dbraw/zinc/70/99/47/572709947.db2.gz XCCUKLSRQYWSRH-UHFFFAOYSA-N -1 3 199.209 2.426 10 30 AEEEHM C/C(=N/[O-])c1cccc(OCCF)c1 87775728 572710648 /nfs/dbraw/zinc/71/06/48/572710648.db2.gz PXNIGHHIFAWOPS-WQLSENKSSA-N -1 3 197.209 2.233 10 30 AEEEHM C/C(=N/[O-])c1ccc(OCCF)cc1 87775726 572711203 /nfs/dbraw/zinc/71/12/03/572711203.db2.gz ZMIABIHGSOMEHU-WQLSENKSSA-N -1 3 197.209 2.233 10 30 AEEEHM COc1cccc2c1[C@H](C)CC2=N[O-] 714539499 572725355 /nfs/dbraw/zinc/72/53/55/572725355.db2.gz ABOYSPKCEAXUJC-SSDOTTSWSA-N -1 3 191.230 2.381 10 30 AEEEHM COc1cccc2c1[C@@H](C)CC2=N[O-] 714539503 572726704 /nfs/dbraw/zinc/72/67/04/572726704.db2.gz ABOYSPKCEAXUJC-ZETCQYMHSA-N -1 3 191.230 2.381 10 30 AEEEHM CC(=N[O-])c1cc(Cl)ccc1N 307888332 572733381 /nfs/dbraw/zinc/73/33/81/572733381.db2.gz YOVNGTHJUPZTLR-UHFFFAOYSA-N -1 3 184.626 2.120 10 30 AEEEHM 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572880861 /nfs/dbraw/zinc/88/08/61/572880861.db2.gz UHKINPDCERELAH-UHFFFAOYSA-N -1 3 196.209 2.326 10 30 AEEEHM N#Cc1cc2ccc([O-])cc2cc1C#N 75595704 572896129 /nfs/dbraw/zinc/89/61/29/572896129.db2.gz ZQERRZUQGYVQBR-UHFFFAOYSA-N -1 3 194.193 2.289 10 30 AEEEHM C/C(=N/[O-])c1cccc(F)c1 57324215 572901991 /nfs/dbraw/zinc/90/19/91/572901991.db2.gz FVJZWDSOLXGOIY-POHAHGRESA-N -1 3 153.156 2.024 10 30 AEEEHM [O-]/N=C/c1ccc2ncccc2c1 57324285 572902454 /nfs/dbraw/zinc/90/24/54/572902454.db2.gz OPQQWAGBFJQALJ-KPKJPENVSA-N -1 3 172.187 2.043 10 30 AEEEHM CCCC(C#N)=C([O-])c1ccoc1 86314328 572912502 /nfs/dbraw/zinc/91/25/02/572912502.db2.gz ZBZZLMNBICKPSB-MRVPVSSYSA-N -1 3 177.203 2.402 10 30 AEEEHM CCCC(C#N)=C([O-])c1ccoc1 86314327 572913019 /nfs/dbraw/zinc/91/30/19/572913019.db2.gz ZBZZLMNBICKPSB-QMMMGPOBSA-N -1 3 177.203 2.402 10 30 AEEEHM O=Cc1sc2ccccc2c1[O-] 141113607 572925834 /nfs/dbraw/zinc/92/58/34/572925834.db2.gz WCKOEGSNTZMYET-VMPITWQZSA-N -1 3 178.212 2.374 10 30 AEEEHM 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[O-]/N=C(/Cl)Cc1ccccc1 114684217 573101443 /nfs/dbraw/zinc/10/14/43/573101443.db2.gz GZBWRHWHHPBVHE-CSKARUKUSA-N -1 3 169.611 2.256 10 30 AEEEHM [O-]c1ccc(CS)c(Cl)c1 258232698 573118044 /nfs/dbraw/zinc/11/80/44/573118044.db2.gz YULZGZKWTPUYAR-UHFFFAOYSA-N -1 3 174.652 2.475 10 30 AEEEHM CCC[C@H]1C([O-])=CC(=O)[C@@H]1C 238281511 573128230 /nfs/dbraw/zinc/12/82/30/573128230.db2.gz FNEUWIVATAEBHI-RNFRBKRXSA-N -1 3 154.209 2.063 10 30 AEEEHM CCC[C@H]1C([O-])=CC(=O)[C@H]1C 238282714 573130875 /nfs/dbraw/zinc/13/08/75/573130875.db2.gz FNEUWIVATAEBHI-NKWVEPMBSA-N -1 3 154.209 2.063 10 30 AEEEHM Cc1cc(=O)c2oc(C)c(C#N)c2[n-]1 259347242 573156782 /nfs/dbraw/zinc/15/67/82/573156782.db2.gz MGUVFAUBDQZYEO-UHFFFAOYSA-N -1 3 188.186 2.022 10 30 AEEEHM CCSc1cc([O-])cc(C#N)c1 238298024 573162550 /nfs/dbraw/zinc/16/25/50/573162550.db2.gz SXJMOHZHJNMTTF-UHFFFAOYSA-N -1 3 179.244 2.376 10 30 AEEEHM [O-]N=C(c1ccccc1)[C@H]1CCCO1 308300141 573167160 /nfs/dbraw/zinc/16/71/60/573167160.db2.gz 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573464473 /nfs/dbraw/zinc/46/44/73/573464473.db2.gz VHTBEAZRZVVFKJ-KYAGDKKUSA-N -1 3 178.231 2.085 10 30 AEEEHM N#Cc1cc([O-])c(N)c2ccsc12 306639836 573470961 /nfs/dbraw/zinc/47/09/61/573470961.db2.gz INXAWECGKPRGDY-UHFFFAOYSA-N -1 3 190.227 2.061 10 30 AEEEHM Cc1cc([O-])c(C#N)c2c1CCCC2 258045091 573475934 /nfs/dbraw/zinc/47/59/34/573475934.db2.gz KAPLZTBORNDJQI-UHFFFAOYSA-N -1 3 187.242 2.451 10 30 AEEEHM C[C@@H]1C[C@]1(C)C(Cl)=N[O-] 714699433 573483024 /nfs/dbraw/zinc/48/30/24/573483024.db2.gz PUMHKAZEGAYUPL-XINAWCOVSA-N -1 3 147.605 2.059 10 30 AEEEHM C[C@H]1C[C@@]1(C)C(Cl)=N[O-] 714699432 573483367 /nfs/dbraw/zinc/48/33/67/573483367.db2.gz PUMHKAZEGAYUPL-UJURSFKZSA-N -1 3 147.605 2.059 10 30 AEEEHM C[C@H](C=O)Cc1ccc(Cl)cc1[O-] 238406344 573488434 /nfs/dbraw/zinc/48/84/34/573488434.db2.gz DQWAFBOTAWGQSN-ZETCQYMHSA-N -1 3 198.649 2.423 10 30 AEEEHM N#Cc1cc([O-])cc2cc(N)sc12 307153118 573510496 /nfs/dbraw/zinc/51/04/96/573510496.db2.gz BPSVEPLWMIUPHX-UHFFFAOYSA-N -1 3 190.227 2.061 10 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573730055 /nfs/dbraw/zinc/73/00/55/573730055.db2.gz BKALGRDFIFSFBL-UHFFFAOYSA-N -1 3 158.200 2.320 10 30 AEEEHM [O-]/N=C/c1ccc(C2CC2)cc1 87013468 573739965 /nfs/dbraw/zinc/73/99/65/573739965.db2.gz RWFNTTZWXSKAAJ-YRNVUSSQSA-N -1 3 161.204 2.372 10 30 AEEEHM [O-]/N=C/c1ccccc1C1CC1 87015568 573742127 /nfs/dbraw/zinc/74/21/27/573742127.db2.gz BKNAFDVOVRNPGB-YRNVUSSQSA-N -1 3 161.204 2.372 10 30 AEEEHM CSc1c([O-])ccc(CC#N)c1F 258115888 573743314 /nfs/dbraw/zinc/74/33/14/573743314.db2.gz PZSMESSCLGZQKW-UHFFFAOYSA-N -1 3 197.234 2.319 10 30 AEEEHM Cc1c(F)ccc(C2(C#N)CC2)c1[O-] 238507854 573761787 /nfs/dbraw/zinc/76/17/87/573761787.db2.gz AQXGHEMECHYMGZ-UHFFFAOYSA-N -1 3 191.205 2.395 10 30 AEEEHM C=C(C)COc1ccc(C#N)cc1[O-] 238091341 573763409 /nfs/dbraw/zinc/76/34/09/573763409.db2.gz BJXYPHPWFBNSOY-UHFFFAOYSA-N -1 3 189.214 2.219 10 30 AEEEHM CC(C)(C#N)c1c([O-])cccc1F 238093360 573766222 /nfs/dbraw/zinc/76/62/22/573766222.db2.gz HIVGOIVYPMXKIU-UHFFFAOYSA-N -1 3 179.194 2.332 10 30 AEEEHM 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573841048 /nfs/dbraw/zinc/84/10/48/573841048.db2.gz CVIJRQRBOSVPSS-UHFFFAOYSA-N -1 3 159.188 2.297 10 30 AEEEHM Cc1c(C(F)F)cnc(CC#N)c1[O-] 238534348 573841114 /nfs/dbraw/zinc/84/11/14/573841114.db2.gz KHCQSBVJIXQQCB-UHFFFAOYSA-N -1 3 198.172 2.099 10 30 AEEEHM N#Cc1cc([O-])c(N)c2sccc12 307120724 573887068 /nfs/dbraw/zinc/88/70/68/573887068.db2.gz HZBSVBFHFLDBIL-UHFFFAOYSA-N -1 3 190.227 2.061 10 30 AEEEHM Cc1cc(C#N)c(C)c(C)c1[O-] 259578237 573894766 /nfs/dbraw/zinc/89/47/66/573894766.db2.gz XFLIEBWOZYIKTH-UHFFFAOYSA-N -1 3 161.204 2.189 10 30 AEEEHM COC(=O)C=C([O-])c1ccc(C)cc1 102428675 573899905 /nfs/dbraw/zinc/89/99/05/573899905.db2.gz BPMXRGMWDWLWOQ-YRNVUSSQSA-N -1 3 192.214 2.224 10 30 AEEEHM COC([O-])=CC(=O)c1ccc(C)cc1 102428675 573899909 /nfs/dbraw/zinc/89/99/09/573899909.db2.gz BPMXRGMWDWLWOQ-YRNVUSSQSA-N -1 3 192.214 2.224 10 30 AEEEHM CC1(C)C(=O)C=Cc2ccc([O-])cc21 238191818 573905004 /nfs/dbraw/zinc/90/50/04/573905004.db2.gz IYXAWOKLAMCLFD-UHFFFAOYSA-N -1 3 188.226 2.266 10 30 AEEEHM CC1=C(C)C[C@@H]2C([O-])=CC(=O)[C@H]2C1 238198987 573928938 /nfs/dbraw/zinc/92/89/38/573928938.db2.gz TTXSMFUHJLXVOC-IUCAKERBSA-N -1 3 178.231 2.374 10 30 AEEEHM CSc1cccc2[n-]c(C#N)nc12 306813275 573931289 /nfs/dbraw/zinc/93/12/89/573931289.db2.gz AEXGZRBCPJJLJI-UHFFFAOYSA-N -1 3 189.243 2.156 10 30 AEEEHM CSc1cccc2nc(C#N)[n-]c12 306813275 573931291 /nfs/dbraw/zinc/93/12/91/573931291.db2.gz AEXGZRBCPJJLJI-UHFFFAOYSA-N -1 3 189.243 2.156 10 30 AEEEHM N#Cc1cccc2c([O-])c(N)sc12 306825564 573931423 /nfs/dbraw/zinc/93/14/23/573931423.db2.gz YBGVUBBWSFZNNS-UHFFFAOYSA-N -1 3 190.227 2.061 10 30 AEEEHM CC1(C)C=CC(=O)c2cc([O-])ccc21 238197469 573935518 /nfs/dbraw/zinc/93/55/18/573935518.db2.gz XVVPOJFTVRCXHZ-UHFFFAOYSA-N -1 3 188.226 2.422 10 30 AEEEHM CC1=C(C)C[C@H]2C([O-])=CC(=O)[C@@H]2C1 238197381 573935700 /nfs/dbraw/zinc/93/57/00/573935700.db2.gz TTXSMFUHJLXVOC-RKDXNWHRSA-N -1 3 178.231 2.374 10 30 AEEEHM N#Cc1ccc2c([O-])c(N)sc2c1 306826161 573935797 /nfs/dbraw/zinc/93/57/97/573935797.db2.gz ZNEKSEPPNJSIBC-UHFFFAOYSA-N -1 3 190.227 2.061 10 30 AEEEHM COc1cc(C)c(Cl)c(C#N)c1[O-] 258184231 573941932 /nfs/dbraw/zinc/94/19/32/573941932.db2.gz WTTZQHLSSGONDL-UHFFFAOYSA-N -1 3 197.621 2.234 10 30 AEEEHM C[C@@H](CC=O)c1ccc([O-])cc1F 258186765 573943673 /nfs/dbraw/zinc/94/36/73/573943673.db2.gz WYJGRZWXOSPCDA-ZETCQYMHSA-N -1 3 182.194 2.224 10 30 AEEEHM Cc1c(Cl)cc(O)c([O-])c1CC#N 258186787 573944136 /nfs/dbraw/zinc/94/41/36/573944136.db2.gz WYSLGWISUMFZFV-UHFFFAOYSA-N -1 3 197.621 2.126 10 30 AEEEHM C[C@H](CC=O)c1ccc([O-])cc1F 258186762 573945272 /nfs/dbraw/zinc/94/52/72/573945272.db2.gz WYJGRZWXOSPCDA-SSDOTTSWSA-N -1 3 182.194 2.224 10 30 AEEEHM N#CC1=C([O-])c2ccccc2SC1 104097197 573954183 /nfs/dbraw/zinc/95/41/83/573954183.db2.gz ZDBNYOBLOCLSQV-SSDOTTSWSA-N -1 3 189.239 2.115 10 30 AEEEHM COc1cc(C(C)C)cc(C#N)c1[O-] 258189655 573957021 /nfs/dbraw/zinc/95/70/21/573957021.db2.gz XIIFJHMXQAYNDP-UHFFFAOYSA-N -1 3 191.230 2.396 10 30 AEEEHM Cc1c(C#N)cnc2c([O-])cccc12 257912866 573959555 /nfs/dbraw/zinc/95/95/55/573959555.db2.gz QNASHIUSAOUFRN-UHFFFAOYSA-N -1 3 184.198 2.121 10 30 AEEEHM Cc1nc(=S)[n-]c(C(C)C)c1C#N 238222122 573978880 /nfs/dbraw/zinc/97/88/80/573978880.db2.gz YILARHUAGXJPCA-UHFFFAOYSA-N -1 3 193.275 2.443 10 30 AEEEHM COc1ccc(C([O-])=CC=O)cc1F 110898774 573982611 /nfs/dbraw/zinc/98/26/11/573982611.db2.gz UBHCIIPCARKELS-SNAWJCMRSA-N -1 3 196.177 2.089 10 30 AEEEHM N#CC1=C([O-])c2cccc(Cl)c2C1 104459538 573988159 /nfs/dbraw/zinc/98/81/59/573988159.db2.gz FFOQWMMGBDUORD-LURJTMIESA-N -1 3 191.617 2.219 10 30 AEEEHM N#CC1=C([O-])c2cccc(Cl)c2C1 104459535 573988765 /nfs/dbraw/zinc/98/87/65/573988765.db2.gz FFOQWMMGBDUORD-ZCFIWIBFSA-N -1 3 191.617 2.219 10 30 AEEEHM CC(C)(C)Oc1cc([O-])cc(C#N)c1 220763690 573996619 /nfs/dbraw/zinc/99/66/19/573996619.db2.gz GFHVEWIJBDXVNT-UHFFFAOYSA-N -1 3 191.230 2.441 10 30 AEEEHM Cc1c(Cl)ccc([O-])c1CCC=O 258198225 574001992 /nfs/dbraw/zinc/00/19/92/574001992.db2.gz SDXIWSPPEYEJIW-UHFFFAOYSA-N -1 3 198.649 2.486 10 30 AEEEHM N#Cc1ccc(C2CC2)cc1[O-] 146413730 486952003 /nfs/dbraw/zinc/95/20/03/486952003.db2.gz JEYJJLZLOIINHV-UHFFFAOYSA-N -1 3 159.188 2.141 10 30 AEEEHM [O-]c1c(Cl)cccc1CS 757160362 582468313 /nfs/dbraw/zinc/46/83/13/582468313.db2.gz NYHZPJNEFQCPET-UHFFFAOYSA-N -1 3 174.652 2.475 10 30 AEEEHM [O-]c1c(CS)ccc(F)c1F 757162992 582468721 /nfs/dbraw/zinc/46/87/21/582468721.db2.gz KBQQSFXUXHLYCF-UHFFFAOYSA-N -1 3 176.187 2.100 10 30 AEEEHM C=CC1(CC(=O)N[O-])CCCCC1 892165702 582481214 /nfs/dbraw/zinc/48/12/14/582481214.db2.gz ZGJZNUNBSGHIAZ-UHFFFAOYSA-N -1 3 183.251 2.018 10 30 AEEEHM C=C1CC(C)(C(=O)[N-]OCC(C)C)C1 866896894 582507515 /nfs/dbraw/zinc/50/75/15/582507515.db2.gz KFFLUKILIBSKTB-UHFFFAOYSA-N -1 3 197.278 2.047 10 30 AEEEHM C=C(C)Cn1[n-]c(C)c(C(C)C)c1=O 899350562 582561538 /nfs/dbraw/zinc/56/15/38/582561538.db2.gz IBDJZHTWKRYTFA-SNVBAGLBSA-N -1 3 194.278 2.053 10 30 AEEEHM C=C(C)Cn1[n-]c(C)c(C(C)C)c1=O 899350561 582561862 /nfs/dbraw/zinc/56/18/62/582561862.db2.gz IBDJZHTWKRYTFA-JTQLQIEISA-N -1 3 194.278 2.053 10 30 AEEEHM CCCCN([O-])C(=O)CC(C)C 904207870 582632634 /nfs/dbraw/zinc/63/26/34/582632634.db2.gz GFQQNBMHYFAHPS-UHFFFAOYSA-N -1 3 173.256 2.050 10 30 AEEEHM CCCCCCN([O-])C(=O)[C@@H]1C[C@H]1C 904204362 582632745 /nfs/dbraw/zinc/63/27/45/582632745.db2.gz KKFLEYXQPBXMHS-NXEZZACHSA-N -1 3 199.294 2.441 10 30 AEEEHM CCCCCCN([O-])C(=O)[C@@H]1C[C@@H]1C 904205503 582632732 /nfs/dbraw/zinc/63/27/32/582632732.db2.gz KKFLEYXQPBXMHS-VHSXEESVSA-N -1 3 199.294 2.441 10 30 AEEEHM CCCCCCN([O-])C(=O)C1CC1 904205826 582632741 /nfs/dbraw/zinc/63/27/41/582632741.db2.gz UTZKHTMUYPGXBT-UHFFFAOYSA-N -1 3 185.267 2.195 10 30 AEEEHM CCCCCCN([O-])C(=O)CC 904205578 582632770 /nfs/dbraw/zinc/63/27/70/582632770.db2.gz NKHVTTGMAPKKHG-UHFFFAOYSA-N -1 3 173.256 2.195 10 30 AEEEHM CCCCCCN([O-])C(=O)[C@H]1C[C@H]1C 904205504 582632779 /nfs/dbraw/zinc/63/27/79/582632779.db2.gz KKFLEYXQPBXMHS-ZJUUUORDSA-N -1 3 199.294 2.441 10 30 AEEEHM CCCCCCN([O-])C(=O)[C@H]1C[C@@H]1C 904204370 582632903 /nfs/dbraw/zinc/63/29/03/582632903.db2.gz KKFLEYXQPBXMHS-UWVGGRQHSA-N -1 3 199.294 2.441 10 30 AEEEHM CCCCN([O-])C(=O)[C@H]1CCC1(C)C 904214994 582632940 /nfs/dbraw/zinc/63/29/40/582632940.db2.gz VULLLTXMWIDWNM-SECBINFHSA-N -1 3 199.294 2.441 10 30 AEEEHM CCCCCCN([O-])C(=O)C(C)C 904205373 582633179 /nfs/dbraw/zinc/63/31/79/582633179.db2.gz KBGRMRVKXWQXKY-UHFFFAOYSA-N -1 3 187.283 2.441 10 30 AEEEHM CCCCN([O-])C(=O)[C@H]1C[C@H]1C(C)C 904211769 582633496 /nfs/dbraw/zinc/63/34/96/582633496.db2.gz DJUFOGWIWYIMFJ-UWVGGRQHSA-N -1 3 199.294 2.296 10 30 AEEEHM CCCCN([O-])C(=O)CCCCC#N 904214885 582633517 /nfs/dbraw/zinc/63/35/17/582633517.db2.gz QNEOHQVRYZHSOU-UHFFFAOYSA-N -1 3 198.266 2.088 10 30 AEEEHM CCCCN([O-])C(=O)CCC(F)F 904212478 582633531 /nfs/dbraw/zinc/63/35/31/582633531.db2.gz FGHIIWYWMOESBQ-UHFFFAOYSA-N -1 3 195.209 2.050 10 30 AEEEHM CCCCN([O-])C(=O)[C@H]1C[C@@H]1C(C)C 904211771 582633535 /nfs/dbraw/zinc/63/35/35/582633535.db2.gz DJUFOGWIWYIMFJ-ZJUUUORDSA-N -1 3 199.294 2.296 10 30 AEEEHM CCCCN([O-])C(=O)[C@@H]1C[C@@H]1C(C)C 904211768 582633576 /nfs/dbraw/zinc/63/35/76/582633576.db2.gz DJUFOGWIWYIMFJ-NXEZZACHSA-N -1 3 199.294 2.296 10 30 AEEEHM CCCCN([O-])C(=O)[C@@H]1CCC1(C)C 904214995 582633640 /nfs/dbraw/zinc/63/36/40/582633640.db2.gz VULLLTXMWIDWNM-VIFPVBQESA-N -1 3 199.294 2.441 10 30 AEEEHM CCCCN([O-])C(=O)[C@@H]1C[C@H]1C(C)C 904211770 582633682 /nfs/dbraw/zinc/63/36/82/582633682.db2.gz DJUFOGWIWYIMFJ-VHSXEESVSA-N -1 3 199.294 2.296 10 30 AEEEHM CCCCN([O-])C(=O)[C@@H]1C[C@H]1CC 904215024 582633798 /nfs/dbraw/zinc/63/37/98/582633798.db2.gz XLGQHDGKMZFUGK-RKDXNWHRSA-N -1 3 185.267 2.050 10 30 AEEEHM C=C1CC(C)(C(=O)N([O-])CCCC)C1 904215658 582633857 /nfs/dbraw/zinc/63/38/57/582633857.db2.gz IUANLRRUOVDJMY-UHFFFAOYSA-N -1 3 197.278 2.361 10 30 AEEEHM CCCCN([O-])C(=O)C1(C2CC2)CC1 904215941 582633982 /nfs/dbraw/zinc/63/39/82/582633982.db2.gz RHSSKADJEVFNSI-UHFFFAOYSA-N 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583033173 /nfs/dbraw/zinc/03/31/73/583033173.db2.gz LWWHHFWSDCBSSO-UHFFFAOYSA-N -1 3 197.278 2.191 10 30 AEEEHM C=C(C)CO[N-]C(=O)CC(C)=C(C)C 824224527 583043674 /nfs/dbraw/zinc/04/36/74/583043674.db2.gz FTFVYIYBKYHECG-UHFFFAOYSA-N -1 3 197.278 2.357 10 30 AEEEHM C=C[C@@H](C)O[N-]C(=O)CC(C)=C(C)C 824233362 583044142 /nfs/dbraw/zinc/04/41/42/583044142.db2.gz SWDQYBFOXRKTRD-SNVBAGLBSA-N -1 3 197.278 2.355 10 30 AEEEHM C=C[C@H](C)O[N-]C(=O)CC(C)=C(C)C 824233361 583044168 /nfs/dbraw/zinc/04/41/68/583044168.db2.gz SWDQYBFOXRKTRD-JTQLQIEISA-N -1 3 197.278 2.355 10 30 AEEEHM C=CCCO[N-]C(=O)CC(C)=C(C)C 824652441 583045925 /nfs/dbraw/zinc/04/59/25/583045925.db2.gz BUCHBAMSYIGSKX-UHFFFAOYSA-N -1 3 197.278 2.357 10 30 AEEEHM C=CCO[N-]C(=O)CC(C)(C)CCC 837048019 583105616 /nfs/dbraw/zinc/10/56/16/583105616.db2.gz IWXINRLJBHUXCD-UHFFFAOYSA-N -1 3 199.294 2.437 10 30 AEEEHM C=CCO[N-]C(=O)CC1(C)CCCC1 837049704 583105968 /nfs/dbraw/zinc/10/59/68/583105968.db2.gz OIILKVNCZUEALG-UHFFFAOYSA-N -1 3 197.278 2.191 10 30 AEEEHM C=CCO[N-]C(=O)C(C)(C)C(C)(C)C 837049375 583106115 /nfs/dbraw/zinc/10/61/15/583106115.db2.gz GOYSXHDSCVRQGW-UHFFFAOYSA-N -1 3 199.294 2.293 10 30 AEEEHM C=CCO[N-]C(=O)CCCC(C)C 837049344 583106290 /nfs/dbraw/zinc/10/62/90/583106290.db2.gz FGZCMRQVABCZSX-UHFFFAOYSA-N -1 3 185.267 2.047 10 30 AEEEHM C=C(C)CCO[N-]C(=O)CC(C)(C)C 842060765 583121097 /nfs/dbraw/zinc/12/10/97/583121097.db2.gz DZMBGBIBESBWSF-UHFFFAOYSA-N -1 3 199.294 2.437 10 30 AEEEHM CCCCCCCC(=O)[N-]OC 106167424 583153159 /nfs/dbraw/zinc/15/31/59/583153159.db2.gz GXYRZVMZKISATB-UHFFFAOYSA-N -1 3 173.256 2.025 10 30 AEEEHM C=C(C)CO[N-]C(=O)CCCC(C)C 846534119 583154595 /nfs/dbraw/zinc/15/45/95/583154595.db2.gz LLKCRXXNFYYOQT-UHFFFAOYSA-N -1 3 199.294 2.437 10 30 AEEEHM C=C/C(C)=C/CC(=O)[N-]OCC(=C)C 846534917 583154646 /nfs/dbraw/zinc/15/46/46/583154646.db2.gz IWXDLOCZNKSORJ-UXBLZVDNSA-N -1 3 195.262 2.133 10 30 AEEEHM C=C/C(C)=C\CC(=O)[N-]OCC(=C)C 846534916 583154833 /nfs/dbraw/zinc/15/48/33/583154833.db2.gz 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C=C[C@H](C)O[N-]C(=O)[C@H]1CCC1(C)C 855028144 583244598 /nfs/dbraw/zinc/24/45/98/583244598.db2.gz POUPWZXSNRVLNN-DTWKUNHWSA-N -1 3 197.278 2.045 10 30 AEEEHM C=C(C)CO[N-]C(=O)[C@@H]1CCC1(C)C 855026603 583244778 /nfs/dbraw/zinc/24/47/78/583244778.db2.gz KCZQVFCLJWFGRK-VIFPVBQESA-N -1 3 197.278 2.047 10 30 AEEEHM C=C[C@@H](C)O[N-]C(=O)[C@H]1CCC1(C)C 855028146 583244786 /nfs/dbraw/zinc/24/47/86/583244786.db2.gz POUPWZXSNRVLNN-RKDXNWHRSA-N -1 3 197.278 2.045 10 30 AEEEHM C=C[C@@H](C)O[N-]C(=O)[C@@H]1CCC1(C)C 855028143 583245037 /nfs/dbraw/zinc/24/50/37/583245037.db2.gz POUPWZXSNRVLNN-BDAKNGLRSA-N -1 3 197.278 2.045 10 30 AEEEHM C=C[C@H](C)O[N-]C(=O)[C@@H]1CCC1(C)C 855028145 583245067 /nfs/dbraw/zinc/24/50/67/583245067.db2.gz POUPWZXSNRVLNN-IUCAKERBSA-N -1 3 197.278 2.045 10 30 AEEEHM C=C(C)CO[N-]C(=O)[C@H]1CCC1(C)C 855026602 583245216 /nfs/dbraw/zinc/24/52/16/583245216.db2.gz KCZQVFCLJWFGRK-SECBINFHSA-N -1 3 197.278 2.047 10 30 AEEEHM [O-]c1c(F)cc(F)cc1CS 139756163 583504691 /nfs/dbraw/zinc/50/46/91/583504691.db2.gz SFCBGSPGGLMPGM-UHFFFAOYSA-N -1 3 176.187 2.100 10 30 AEEEHM CCOc1ccccc1/C(C)=N/[O-] 19425790 491020946 /nfs/dbraw/zinc/02/09/46/491020946.db2.gz QYIVCSSWIYAODR-DHZHZOJOSA-N -1 3 179.219 2.284 10 30 in-vitro AEEEHM COc1cccc2c1CCCC2=N[O-] 252660883 697715193 /nfs/dbraw/zinc/71/51/93/697715193.db2.gz DGGPOLXLMRQFQS-UHFFFAOYSA-N -1 3 191.230 2.210 10 30 AEEEHM C=CCO[N-]C(=O)CC1CC(C)(C)C1 837049109 698115348 /nfs/dbraw/zinc/11/53/48/698115348.db2.gz AFRKUXATKPINES-UHFFFAOYSA-N -1 3 197.278 2.047 10 30 AEEEHM C[C@@H](/C=N/[O-])OCc1ccccc1 34618400 343123729 /nfs/dbraw/zinc/12/37/29/343123729.db2.gz PTTDPTIVNAQJIA-FKVCUQLRSA-N -1 3 179.219 2.052 10 30 AEEEHM CC(C#N)=C([O-])c1cc(F)ccc1F 34975758 343126784 /nfs/dbraw/zinc/12/67/84/343126784.db2.gz ONXQUSAWTZTRAA-ZCFIWIBFSA-N -1 3 195.168 2.307 10 30 AEEEHM CCC(C#N)=C([O-])c1cccs1 36916049 343154409 /nfs/dbraw/zinc/15/44/09/343154409.db2.gz RAURFQPBOKXBPD-SSDOTTSWSA-N -1 3 179.244 2.481 10 30 AEEEHM Cc1[nH]c2ccc([O-])cc2c1C#N 37239632 343163385 /nfs/dbraw/zinc/16/33/85/343163385.db2.gz DBJDRFMQPPWZEL-UHFFFAOYSA-N -1 3 172.187 2.054 10 30 AEEEHM CC(C)c1cc(=S)n(CCC#N)[n-]1 52305251 343305655 /nfs/dbraw/zinc/30/56/55/343305655.db2.gz WIIPDCPAYFMIEM-UHFFFAOYSA-N -1 3 195.291 2.209 10 30 AEEEHM [O-]c1cncc(C#Cc2ccccc2)c1 116293659 343769072 /nfs/dbraw/zinc/76/90/72/343769072.db2.gz DVVLFOBXZNVUKW-UHFFFAOYSA-N -1 3 195.221 2.187 10 30 AEEEHM C#Cc1ccc([O-])c(Cl)c1 39125644 166042475 /nfs/dbraw/zinc/04/24/75/166042475.db2.gz FNWXQDJOVCEXGJ-UHFFFAOYSA-N -1 3 152.580 2.027 10 30 AEEEHM C/C(=N\[O-])c1ccc(C)c(C)c1O 25891 166053637 /nfs/dbraw/zinc/05/36/37/166053637.db2.gz BJYPUQWHBNZSAO-DHZHZOJOSA-N -1 3 179.219 2.207 10 30 AEEEHM C/C(=N/[O-])c1ccc(Cl)c(N)c1 100067375 166053684 /nfs/dbraw/zinc/05/36/84/166053684.db2.gz FKXPQQKYWYLPDV-WZUFQYTHSA-N -1 3 184.626 2.120 10 30 AEEEHM C/C(=N/[O-])c1ccccc1F 33845702 166053891 /nfs/dbraw/zinc/05/38/91/166053891.db2.gz GICWIGFGMGZNGL-POHAHGRESA-N -1 3 153.156 2.024 10 30 AEEEHM C/C(=N\[O-])c1cccc(F)c1 100672001 166054403 /nfs/dbraw/zinc/05/44/03/166054403.db2.gz FVJZWDSOLXGOIY-UXBLZVDNSA-N -1 3 153.156 2.024 10 30 AEEEHM C=C(C)C(C)(C)N([O-])C(=O)CCC 39126392 166113530 /nfs/dbraw/zinc/11/35/30/166113530.db2.gz BALCAMINFGYZDG-UHFFFAOYSA-N -1 3 185.267 2.359 10 30 AEEEHM C=C(C)Cc1cccc(C=O)c1[O-] 59102508 166126944 /nfs/dbraw/zinc/12/69/44/166126944.db2.gz WOLCLYQJUZHGFM-UHFFFAOYSA-N -1 3 176.215 2.323 10 30 AEEEHM C=C(C)[C@@]12CCCC[C@@H]1C(=O)C=C2[O-] 96675593 166128090 /nfs/dbraw/zinc/12/80/90/166128090.db2.gz LOKRJZBBWKMCJT-SKDRFNHKSA-N -1 3 192.258 2.281 10 30 AEEEHM C=C(C)[C@@]12CCCC[C@H]1C(=O)C=C2[O-] 96675595 166128716 /nfs/dbraw/zinc/12/87/16/166128716.db2.gz LOKRJZBBWKMCJT-CABZTGNLSA-N -1 3 192.258 2.281 10 30 AEEEHM C=C(C)[C@]12CCCC[C@@H]1C(=O)C=C2[O-] 96675594 166132291 /nfs/dbraw/zinc/13/22/91/166132291.db2.gz LOKRJZBBWKMCJT-BXKDBHETSA-N -1 3 192.258 2.281 10 30 AEEEHM C=C(C)[C@]12CCCC[C@H]1C(=O)C=C2[O-] 96675596 166132549 /nfs/dbraw/zinc/13/25/49/166132549.db2.gz LOKRJZBBWKMCJT-JOYOIKCWSA-N -1 3 192.258 2.281 10 30 AEEEHM C=CCC(=O)c1cccc([O-])c1 49804766 166163425 /nfs/dbraw/zinc/16/34/25/166163425.db2.gz UPKGSWPWPDXLSS-UHFFFAOYSA-N -1 3 162.188 2.151 10 30 AEEEHM C=CCNCc1ccc([O-])c(Cl)c1 43476607 166187848 /nfs/dbraw/zinc/18/78/48/166187848.db2.gz NTTOKSRYPOGQPU-UHFFFAOYSA-N -1 3 197.665 2.321 10 30 AEEEHM C=CC[C@@H](CCCC)O[N-]C(C)=O 39125994 166198511 /nfs/dbraw/zinc/19/85/11/166198511.db2.gz HCLUFKKIPBLWPW-JTQLQIEISA-N -1 3 185.267 2.189 10 30 AEEEHM C=CC[C@H](CCCC)O[N-]C(C)=O 39125993 166203929 /nfs/dbraw/zinc/20/39/29/166203929.db2.gz HCLUFKKIPBLWPW-SNVBAGLBSA-N -1 3 185.267 2.189 10 30 AEEEHM C=CCc1ccc(F)cc1[O-] 1562056 166206709 /nfs/dbraw/zinc/20/67/09/166206709.db2.gz WUNQTXVVERFOSK-UHFFFAOYSA-N -1 3 152.168 2.260 10 30 AEEEHM C=CCc1c([O-])cccc1F 39088476 166207254 /nfs/dbraw/zinc/20/72/54/166207254.db2.gz RRUIKDIGARKZIA-UHFFFAOYSA-N -1 3 152.168 2.260 10 30 AEEEHM C=CCc1ccc([O-])cc1F 39088475 166207287 /nfs/dbraw/zinc/20/72/87/166207287.db2.gz DTUHIROUNLPZBJ-UHFFFAOYSA-N -1 3 152.168 2.260 10 30 AEEEHM C=CCc1cccc(C(C)=O)c1[O-] 24863276 166208457 /nfs/dbraw/zinc/20/84/57/166208457.db2.gz MTJHOBKCHPGIOG-UHFFFAOYSA-N -1 3 176.215 2.323 10 30 AEEEHM C=Cc1cccc(/C=N\[O-])c1 100468248 166223312 /nfs/dbraw/zinc/22/33/12/166223312.db2.gz DIHJZLCCPDZBAK-YFHOEESVSA-N -1 3 147.177 2.138 10 30 AEEEHM C=NCC1(CC(=O)[O-])CCCCC1 103217778 166226376 /nfs/dbraw/zinc/22/63/76/166226376.db2.gz KCMJTXNYSLKZFM-UHFFFAOYSA-N -1 3 183.251 2.112 10 30 AEEEHM CC(=O)N([O-])Cc1ccccc1Cl 82912230 166255359 /nfs/dbraw/zinc/25/53/59/166255359.db2.gz BEFAMCROQMIITH-UHFFFAOYSA-N -1 3 199.637 2.078 10 30 AEEEHM CC([O-])=C(C=O)c1ccccc1Cl 106349725 166298430 /nfs/dbraw/zinc/29/84/30/166298430.db2.gz DVUAZVQGPBWNGS-SECBINFHSA-N -1 3 196.633 2.212 10 30 AEEEHM CC([O-])=C(C=O)c1ccc(Cl)cc1 106349731 166299631 /nfs/dbraw/zinc/29/96/31/166299631.db2.gz DGMBDYTVHFFHRD-SNVBAGLBSA-N -1 3 196.633 2.212 10 30 AEEEHM CC(=O)[C@@H]([S-])Nc1ccc(C)cc1 104477916 166300212 /nfs/dbraw/zinc/30/02/12/166300212.db2.gz NNQWOESSDBBHAA-SNVBAGLBSA-N -1 3 195.287 2.252 10 30 AEEEHM CC([O-])=C(C=O)c1ccccc1Cl 106349728 166306217 /nfs/dbraw/zinc/30/62/17/166306217.db2.gz DVUAZVQGPBWNGS-VIFPVBQESA-N -1 3 196.633 2.212 10 30 AEEEHM CC([O-])=C(C=O)c1ccc(Cl)cc1 106349734 166306362 /nfs/dbraw/zinc/30/63/62/166306362.db2.gz DGMBDYTVHFFHRD-JTQLQIEISA-N -1 3 196.633 2.212 10 30 AEEEHM CC(=O)[C@H]([S-])Nc1ccc(C)cc1 104477923 166310326 /nfs/dbraw/zinc/31/03/26/166310326.db2.gz NNQWOESSDBBHAA-JTQLQIEISA-N -1 3 195.287 2.252 10 30 AEEEHM CC(C)(/C=N\[O-])Sc1ccccn1 45814893 166337603 /nfs/dbraw/zinc/33/76/03/166337603.db2.gz OTBSVNPFLXCHDK-XFFZJAGNSA-N -1 3 196.275 2.412 10 30 AEEEHM CC(C)(C)Oc1ccc(C#N)cc1[O-] 95721893 166373040 /nfs/dbraw/zinc/37/30/40/166373040.db2.gz FLZVFHZHJURVKR-UHFFFAOYSA-N -1 3 191.230 2.441 10 30 AEEEHM CC(C)(C)Oc1cccc(C#N)c1[O-] 95724985 166373364 /nfs/dbraw/zinc/37/33/64/166373364.db2.gz ABYNHGMLVSHWGF-UHFFFAOYSA-N -1 3 191.230 2.441 10 30 AEEEHM CC(C)(C)Oc1ccc(C#N)c([O-])c1 95719657 166373455 /nfs/dbraw/zinc/37/34/55/166373455.db2.gz NNGMDPCZLFMGPP-UHFFFAOYSA-N -1 3 191.230 2.441 10 30 AEEEHM CC(C)(C)Oc1c([O-])cccc1C#N 95724324 166373742 /nfs/dbraw/zinc/37/37/42/166373742.db2.gz PLKBIHHMZBMPAI-UHFFFAOYSA-N -1 3 191.230 2.441 10 30 AEEEHM CC(C)(C)Oc1ccc([O-])c(C#N)c1 95722552 166374486 /nfs/dbraw/zinc/37/44/86/166374486.db2.gz YCVNELZPJVESMN-UHFFFAOYSA-N -1 3 191.230 2.441 10 30 AEEEHM CC(C)(C)Oc1cccc([O-])c1C#N 95723068 166374859 /nfs/dbraw/zinc/37/48/59/166374859.db2.gz INMUEALPXSLZJS-UHFFFAOYSA-N -1 3 191.230 2.441 10 30 AEEEHM CC(C)c1ccc(C#N)cc1[O-] 39103776 166629377 /nfs/dbraw/zinc/62/93/77/166629377.db2.gz BSZVFYXOLIBPPN-UHFFFAOYSA-N -1 3 161.204 2.387 10 30 AEEEHM CC(C)c1ccc(C=N[O-])o1 255995082 166630483 /nfs/dbraw/zinc/63/04/83/166630483.db2.gz PPMCBXGWOPGGGF-UHFFFAOYSA-N -1 3 153.181 2.211 10 30 AEEEHM CCCOc1ccc([O-])cc1C#N 34087322 167018862 /nfs/dbraw/zinc/01/88/62/167018862.db2.gz RLBDMUPYOUYNOS-UHFFFAOYSA-N -1 3 177.203 2.053 10 30 AEEEHM CCCOc1ccc(/C=N\[O-])cc1 96901477 167019316 /nfs/dbraw/zinc/01/93/16/167019316.db2.gz PGAYBBCKROPVLT-FLIBITNWSA-N -1 3 179.219 2.284 10 30 AEEEHM CCCc1cc(C#N)ccc1[O-] 34202921 167101898 /nfs/dbraw/zinc/10/18/98/167101898.db2.gz OEAXMDULPNWXOU-UHFFFAOYSA-N -1 3 161.204 2.216 10 30 AEEEHM CCN(CC)c1ccc(C#N)c([O-])c1 2581335 167173053 /nfs/dbraw/zinc/17/30/53/167173053.db2.gz GDAGABLETWOYOK-UHFFFAOYSA-N -1 3 190.246 2.110 10 30 AEEEHM CNc1oc2ccc([O-])cc2c1C#N 75578292 168073837 /nfs/dbraw/zinc/07/38/37/168073837.db2.gz RWYPUYNDASLBKS-UHFFFAOYSA-N -1 3 188.186 2.052 10 30 AEEEHM COc1cc(CC#N)cc(Cl)c1[O-] 83593141 168232745 /nfs/dbraw/zinc/23/27/45/168232745.db2.gz HPARQSDMXJEYCW-UHFFFAOYSA-N -1 3 197.621 2.120 10 30 AEEEHM COc1ccc(/C(=N/[O-])C2CC2)cc1 95076253 168242162 /nfs/dbraw/zinc/24/21/62/168242162.db2.gz GNFWXKNYCBMGJV-VAWYXSNFSA-N -1 3 191.230 2.284 10 30 AEEEHM COc1ccc(/C=C/C(C)=O)c([O-])c1 28524084 168242814 /nfs/dbraw/zinc/24/28/14/168242814.db2.gz WBNXNIPUDZZFBV-ONEGZZNKSA-N -1 3 192.214 2.003 10 30 AEEEHM COc1ccc(/C(C)=N\[O-])c(F)c1 100242245 168243239 /nfs/dbraw/zinc/24/32/39/168243239.db2.gz TWHORGIIYGGACD-WDZFZDKYSA-N -1 3 183.182 2.033 10 30 AEEEHM COc1ccc(/C=N\[O-])cc1Cl 4089550 168244159 /nfs/dbraw/zinc/24/41/59/168244159.db2.gz HVLSMUKUKRFWAQ-YHYXMXQVSA-N -1 3 185.610 2.157 10 30 AEEEHM COc1ccc(C)cc1/C(C)=N/[O-] 35113012 168245647 /nfs/dbraw/zinc/24/56/47/168245647.db2.gz UAUXZLBYGWFHAR-DHZHZOJOSA-N -1 3 179.219 2.202 10 30 AEEEHM COc1ccc2c(c1)/C(=N/[O-])CCC2 100469311 168261532 /nfs/dbraw/zinc/26/15/32/168261532.db2.gz HRTUAOKEKZVEPG-VAWYXSNFSA-N -1 3 191.230 2.210 10 30 in-vitro AEEEHM COc1ccc2c(c1)/C(=N\[O-])CCC2 22062384 168261965 /nfs/dbraw/zinc/26/19/65/168261965.db2.gz HRTUAOKEKZVEPG-QXMHVHEDSA-N -1 3 191.230 2.210 10 30 in-vitro AEEEHM COc1cccc2c1CCC/C2=N/[O-] 100374110 168274493 /nfs/dbraw/zinc/27/44/93/168274493.db2.gz DGGPOLXLMRQFQS-BENRWUELSA-N -1 3 191.230 2.210 10 30 AEEEHM CC(C#N)=C([O-])c1ccc(F)cc1F 34975760 168318943 /nfs/dbraw/zinc/31/89/43/168318943.db2.gz FXSMAAQMDHNLCO-LURJTMIESA-N -1 3 195.168 2.307 10 30 AEEEHM CC(C#N)=C([O-])c1cc(F)ccc1F 34975757 168319879 /nfs/dbraw/zinc/31/98/79/168319879.db2.gz ONXQUSAWTZTRAA-LURJTMIESA-N -1 3 195.168 2.307 10 30 AEEEHM CC(C#N)=C([O-])c1cccs1 36931614 168319922 /nfs/dbraw/zinc/31/99/22/168319922.db2.gz BJAACVPBBBEVFT-LURJTMIESA-N -1 3 165.217 2.090 10 30 AEEEHM C[C@@H](C#N)CC(=O)c1cccc([O-])c1 31994131 168320269 /nfs/dbraw/zinc/32/02/69/168320269.db2.gz DCFSIMQGMOAPBR-MRVPVSSYSA-N -1 3 189.214 2.125 10 30 AEEEHM CC(C#N)=C([O-])c1cc(F)cc(F)c1 36935133 168320374 /nfs/dbraw/zinc/32/03/74/168320374.db2.gz DSPHVDIJUISZEN-LURJTMIESA-N -1 3 195.168 2.307 10 30 AEEEHM CC(C#N)=C([O-])c1cccc(F)c1 36931616 168320708 /nfs/dbraw/zinc/32/07/08/168320708.db2.gz HBMLRQWDUXAMEZ-ZETCQYMHSA-N -1 3 177.178 2.168 10 30 AEEEHM CC(C#N)=C([O-])c1ccccc1F 36935025 168320761 /nfs/dbraw/zinc/32/07/61/168320761.db2.gz SUDXVLWSQAQDPX-ZETCQYMHSA-N -1 3 177.178 2.168 10 30 AEEEHM C[C@@H](CC#N)C(=O)c1cccc([O-])c1 31994116 168332396 /nfs/dbraw/zinc/33/23/96/168332396.db2.gz KOXSOBUEGNICGY-QMMMGPOBSA-N -1 3 189.214 2.125 10 30 AEEEHM CC(C#N)=C([O-])c1cc(F)cc(F)c1 36935135 168507694 /nfs/dbraw/zinc/50/76/94/168507694.db2.gz DSPHVDIJUISZEN-ZCFIWIBFSA-N -1 3 195.168 2.307 10 30 AEEEHM Cc1ccc2c(=O)cc(C#N)[n-]c2c1 77255676 168846586 /nfs/dbraw/zinc/84/65/86/168846586.db2.gz XJDPFYUMTJQRLG-UHFFFAOYSA-N -1 3 184.198 2.121 10 30 AEEEHM N#CCc1c([O-])cccc1Cl 75555623 169102566 /nfs/dbraw/zinc/10/25/66/169102566.db2.gz VTITYIXLCCDBFT-UHFFFAOYSA-N -1 3 167.595 2.112 10 30 AEEEHM N#CCc1cc(Cl)ccc1[O-] 83593187 169102769 /nfs/dbraw/zinc/10/27/69/169102769.db2.gz LRFHVSVDMITICK-UHFFFAOYSA-N -1 3 167.595 2.112 10 30 AEEEHM N#CCc1ccc([O-])c2ncccc12 38392104 169103823 /nfs/dbraw/zinc/10/38/23/169103823.db2.gz DWKVIBSCIQLUEW-UHFFFAOYSA-N -1 3 184.198 2.006 10 30 AEEEHM N#CCc1ccc([O-])cc1Cl 83593269 169103934 /nfs/dbraw/zinc/10/39/34/169103934.db2.gz WNHFIICTUJRSHZ-UHFFFAOYSA-N -1 3 167.595 2.112 10 30 AEEEHM N#CC1=C([O-])c2cc(Cl)ccc2C1 74271133 169110442 /nfs/dbraw/zinc/11/04/42/169110442.db2.gz ARRNMFGENAGWRF-ZETCQYMHSA-N -1 3 191.617 2.219 10 30 AEEEHM N#CC1=C([O-])c2ccc(Cl)cc2C1 36404678 169110714 /nfs/dbraw/zinc/11/07/14/169110714.db2.gz FWVKRXBKCNQAPL-ZETCQYMHSA-N -1 3 191.617 2.219 10 30 AEEEHM N#CC1=C([O-])c2cc(Cl)ccc2C1 74271134 169113008 /nfs/dbraw/zinc/11/30/08/169113008.db2.gz ARRNMFGENAGWRF-SSDOTTSWSA-N -1 3 191.617 2.219 10 30 AEEEHM N#CC1=C([O-])c2ccc(Cl)cc2C1 36404677 169113099 /nfs/dbraw/zinc/11/30/99/169113099.db2.gz FWVKRXBKCNQAPL-SSDOTTSWSA-N -1 3 191.617 2.219 10 30 AEEEHM N#Cc1cc(CC2CC2)ccc1[O-] 95722846 169117130 /nfs/dbraw/zinc/11/71/30/169117130.db2.gz WCSRRQNDTPUXSW-UHFFFAOYSA-N -1 3 173.215 2.216 10 30 AEEEHM N#Cc1cc([O-])cc(OCC2CC2)c1 95724466 169117956 /nfs/dbraw/zinc/11/79/56/169117956.db2.gz BGSDXQFXZRJJAN-UHFFFAOYSA-N -1 3 189.214 2.053 10 30 AEEEHM N#Cc1cc([O-])cc(CC2CC2)c1 95713277 169118109 /nfs/dbraw/zinc/11/81/09/169118109.db2.gz HKJASANCOHZFFV-UHFFFAOYSA-N -1 3 173.215 2.216 10 30 AEEEHM N#Cc1cc([O-])ccc1CC1CC1 95722599 169118720 /nfs/dbraw/zinc/11/87/20/169118720.db2.gz LDAAWWIIAGKCQQ-UHFFFAOYSA-N -1 3 173.215 2.216 10 30 AEEEHM N#Cc1ccc(CC2CC2)cc1[O-] 95720419 169119345 /nfs/dbraw/zinc/11/93/45/169119345.db2.gz PEQOTEBNKJKNBE-UHFFFAOYSA-N -1 3 173.215 2.216 10 30 AEEEHM N#Cc1ccc(-c2cncc([O-])c2)cc1 65337667 169119428 /nfs/dbraw/zinc/11/94/28/169119428.db2.gz VMSDNBJAEMADBX-UHFFFAOYSA-N -1 3 196.209 2.326 10 30 AEEEHM N#Cc1ccc(-c2ccc([O-])cn2)cc1 65355620 169119610 /nfs/dbraw/zinc/11/96/10/169119610.db2.gz HMVHLVQMJNSVGB-UHFFFAOYSA-N -1 3 196.209 2.326 10 30 AEEEHM N#Cc1ccc(-c2ncccc2[O-])cc1 65337664 169119614 /nfs/dbraw/zinc/11/96/14/169119614.db2.gz UPWIWQRQNIYYOJ-UHFFFAOYSA-N -1 3 196.209 2.326 10 30 AEEEHM N#Cc1ccc(CC2CC2)c([O-])c1 95720106 169119830 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N#Cc1cccc2[n-]c(Cl)nc12 89195087 169125523 /nfs/dbraw/zinc/12/55/23/169125523.db2.gz HZOJOBXKUWSVOC-UHFFFAOYSA-N -1 3 177.594 2.088 10 30 AEEEHM N#Cc1c[n-]c2ccccc2c1=S 36913119 169129279 /nfs/dbraw/zinc/12/92/79/169129279.db2.gz SQPRQXUTTIBFMN-UHFFFAOYSA-N -1 3 186.239 2.395 10 30 AEEEHM N#Cc1coc2ccc([O-])cc12 44154360 169130650 /nfs/dbraw/zinc/13/06/50/169130650.db2.gz ZHFVMDHZAMGUCP-UHFFFAOYSA-N -1 3 159.144 2.010 10 30 AEEEHM [O-]/N=C/c1cc(Cl)nc(Cl)c1 100019175 169314110 /nfs/dbraw/zinc/31/41/10/169314110.db2.gz KYCMTKGZRVUCGM-YCRREMRBSA-N -1 3 191.017 2.197 10 30 AEEEHM [O-]c1c(/C=N/O)ccc2ccccc12 25884 169314367 /nfs/dbraw/zinc/31/43/67/169314367.db2.gz FQOLHICYFDRFOM-KPKJPENVSA-N -1 3 187.198 2.354 10 30 AEEEHM [O-]/N=C1\CCCc2ccc(F)cc21 17105911 169314996 /nfs/dbraw/zinc/31/49/96/169314996.db2.gz WLXMXKLRJKHSLJ-ZRDIBKRKSA-N -1 3 179.194 2.340 10 30 AEEEHM Cc1cc(C([O-])=CC=O)c(C)o1 138735148 343989867 /nfs/dbraw/zinc/98/98/67/343989867.db2.gz CVTRZNHUAUPQER-ARJAWSKDSA-N -1 3 166.176 2.151 10 30 AEEEHM Cc1cc(C(=O)C=C[O-])c(C)o1 138735148 343989868 /nfs/dbraw/zinc/98/98/68/343989868.db2.gz CVTRZNHUAUPQER-ARJAWSKDSA-N -1 3 166.176 2.151 10 30 AEEEHM N#Cc1nc2cc(Cl)ccc2[n-]1 59564399 171101587 /nfs/dbraw/zinc/10/15/87/171101587.db2.gz PDSTXCBQIRKERL-UHFFFAOYSA-N -1 3 177.594 2.088 10 30 AEEEHM N#Cc1nc2ccc(Cl)cc2[n-]1 59564399 171101588 /nfs/dbraw/zinc/10/15/88/171101588.db2.gz PDSTXCBQIRKERL-UHFFFAOYSA-N -1 3 177.594 2.088 10 30 AEEEHM N#Cc1cccc(-c2ncccc2[O-])c1 65337654 171104048 /nfs/dbraw/zinc/10/40/48/171104048.db2.gz KUGNJGFWKBWBSQ-UHFFFAOYSA-N -1 3 196.209 2.326 10 30 AEEEHM N#Cc1cccc(-c2cncc([O-])c2)c1 65337657 171104119 /nfs/dbraw/zinc/10/41/19/171104119.db2.gz QGCNLXGXJVEBNW-UHFFFAOYSA-N -1 3 196.209 2.326 10 30 AEEEHM N#Cc1c([O-])cccc1OCC1CC1 95721541 171137200 /nfs/dbraw/zinc/13/72/00/171137200.db2.gz UWPOCOHOVWROBI-UHFFFAOYSA-N -1 3 189.214 2.053 10 30 AEEEHM CC(C)c1cccc([O-])c1C#N 95710451 171137308 /nfs/dbraw/zinc/13/73/08/171137308.db2.gz IGKBLGSKQZJICX-UHFFFAOYSA-N -1 3 161.204 2.387 10 30 AEEEHM N#Cc1c([O-])cccc1CC1CC1 95723440 171137339 /nfs/dbraw/zinc/13/73/39/171137339.db2.gz NHUCOWIONCKSNC-UHFFFAOYSA-N -1 3 173.215 2.216 10 30 AEEEHM CC(C)c1cccc(C#N)c1[O-] 95710437 171137444 /nfs/dbraw/zinc/13/74/44/171137444.db2.gz NQLQTWDEAXOGGW-UHFFFAOYSA-N -1 3 161.204 2.387 10 30 AEEEHM N#Cc1ccc(OCC2CC2)c([O-])c1 95723653 171137543 /nfs/dbraw/zinc/13/75/43/171137543.db2.gz MDPFISGTZKJNEE-UHFFFAOYSA-N -1 3 189.214 2.053 10 30 AEEEHM N#Cc1ccc(OCC2CC2)cc1[O-] 95722171 171137660 /nfs/dbraw/zinc/13/76/60/171137660.db2.gz QFBFJZKJRCSFSP-UHFFFAOYSA-N -1 3 189.214 2.053 10 30 AEEEHM C=CCCC(=O)[N-]C(=O)OC(C)(C)C 39091274 171189062 /nfs/dbraw/zinc/18/90/62/171189062.db2.gz JUDYHDFEGVDYIB-UHFFFAOYSA-N -1 3 199.250 2.004 10 30 AEEEHM N#Cc1nc2cccc(Cl)c2[n-]1 95922855 171224824 /nfs/dbraw/zinc/22/48/24/171224824.db2.gz YOMOXWWPTQKERA-UHFFFAOYSA-N -1 3 177.594 2.088 10 30 AEEEHM N#Cc1nc2c(Cl)cccc2[n-]1 95922855 171224825 /nfs/dbraw/zinc/22/48/25/171224825.db2.gz YOMOXWWPTQKERA-UHFFFAOYSA-N -1 3 177.594 2.088 10 30 AEEEHM N#Cc1ccc(C#N)c2cc([O-])ccc12 149464376 344065931 /nfs/dbraw/zinc/06/59/31/344065931.db2.gz GLVBAPHVHWRRBT-UHFFFAOYSA-N -1 3 194.193 2.289 10 30 AEEEHM CC/C(=N\[O-])c1ccc(F)cc1 167207263 344300148 /nfs/dbraw/zinc/30/01/48/344300148.db2.gz BIJMVPFMARFJRN-PKNBQFBNSA-N -1 3 167.183 2.414 10 30 AEEEHM [O-]N=Cc1ccc(C2CC2)cc1 250258270 344831713 /nfs/dbraw/zinc/83/17/13/344831713.db2.gz RWFNTTZWXSKAAJ-UHFFFAOYSA-N -1 3 161.204 2.372 10 30 AEEEHM CC(=N[O-])c1ccc(C)c(F)c1 251154870 344848157 /nfs/dbraw/zinc/84/81/57/344848157.db2.gz NHCGVFFSDYPROF-UHFFFAOYSA-N -1 3 167.183 2.332 10 30 AEEEHM C[C@H]1C[C@@H]1c1ccc(C=N[O-])o1 252391096 344894412 /nfs/dbraw/zinc/89/44/12/344894412.db2.gz VZUDSGVZOPMZEU-XPUUQOCRSA-N -1 3 165.192 2.211 10 30 AEEEHM C[C@H]1C[C@H]1c1ccc(C=N[O-])o1 252391094 344894601 /nfs/dbraw/zinc/89/46/01/344894601.db2.gz VZUDSGVZOPMZEU-POYBYMJQSA-N -1 3 165.192 2.211 10 30 AEEEHM 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CC(C#N)=C([O-])c1cccc(F)c1F 54207102 343320021 /nfs/dbraw/zinc/32/00/21/343320021.db2.gz PLYGURILHZEMEH-ZCFIWIBFSA-N -1 3 195.168 2.307 10 30 AEEEHM C=CCC(=O)Nc1ccc(C)cc1[O-] 54400336 343322541 /nfs/dbraw/zinc/32/25/41/343322541.db2.gz QLIPGNZMAPXFDI-UHFFFAOYSA-N -1 3 191.230 2.215 10 30 AEEEHM CC/C(=N/[O-])c1ccc(F)cc1 57324270 343336667 /nfs/dbraw/zinc/33/66/67/343336667.db2.gz BIJMVPFMARFJRN-LUAWRHEFSA-N -1 3 167.183 2.414 10 30 AEEEHM CC(C)c1ccc(C#N)c([O-])c1 59788421 343347524 /nfs/dbraw/zinc/34/75/24/343347524.db2.gz HYHHIEDVCXUQTM-UHFFFAOYSA-N -1 3 161.204 2.387 10 30 AEEEHM COc1cc(C)ccc1/C(C)=N/[O-] 70159247 343475491 /nfs/dbraw/zinc/47/54/91/343475491.db2.gz OZKYKDFQRHTBMM-DHZHZOJOSA-N -1 3 179.219 2.202 10 30 AEEEHM CC(C)c1cc([O-])cc(C#N)c1 95710314 343686068 /nfs/dbraw/zinc/68/60/68/343686068.db2.gz AATYIHYPVZFJBC-UHFFFAOYSA-N -1 3 161.204 2.387 10 30 AEEEHM N#CC=C([O-])C=Cc1ccccc1 104373073 343730986 /nfs/dbraw/zinc/73/09/86/343730986.db2.gz QTIZVCZKVWASSP-VOTSOKGWSA-N -1 3 171.199 2.183 10 30 AEEEHM [O-]/N=C(\Cl)Cc1ccccc1 114684219 343764234 /nfs/dbraw/zinc/76/42/34/343764234.db2.gz GZBWRHWHHPBVHE-NTMALXAHSA-N -1 3 169.611 2.256 10 30 AEEEHM N#Cc1ccc(C([O-])=CN=[N+]=[N-])cc1 130745342 343874455 /nfs/dbraw/zinc/87/44/55/343874455.db2.gz YCYPCFYAPBARSE-UHFFFAOYSA-N -1 3 186.174 2.051 10 30 AEEEHM CC(=O)/C=C/c1cc([O-])cc(F)c1 135399270 343961174 /nfs/dbraw/zinc/96/11/74/343961174.db2.gz ZRPDVDFCOHIIAP-NSCUHMNNSA-N -1 3 180.178 2.134 10 30 AEEEHM C/C(=N\[O-])c1ccccc1F 135959461 343972700 /nfs/dbraw/zinc/97/27/00/343972700.db2.gz GICWIGFGMGZNGL-UXBLZVDNSA-N -1 3 153.156 2.024 10 30 AEEEHM COc1ccc(C([O-])=CC=O)cc1F 138650145 343989952 /nfs/dbraw/zinc/98/99/52/343989952.db2.gz UBHCIIPCARKELS-PLNGDYQASA-N -1 3 196.177 2.089 10 30 AEEEHM CC(C)/N=C\c1ccccc1[O-] 140065298 343997831 /nfs/dbraw/zinc/99/78/31/343997831.db2.gz PHHCWZIPEJJCOE-XFFZJAGNSA-N -1 3 163.220 2.220 10 30 AEEEHM CC1(C)CC(=O)C=C([S-])C1 140188205 343998309 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N#C[C@H]([S-])c1ccccc1 145472067 344034018 /nfs/dbraw/zinc/03/40/18/344034018.db2.gz ZZODFLOTAREYIZ-QMMMGPOBSA-N -1 3 149.218 2.181 10 30 AEEEHM N#C[C@@H]([S-])c1ccccc1 145471871 344034079 /nfs/dbraw/zinc/03/40/79/344034079.db2.gz ZZODFLOTAREYIZ-MRVPVSSYSA-N -1 3 149.218 2.181 10 30 AEEEHM CC/C(=N\[O-])c1ccccc1F 145744437 344035430 /nfs/dbraw/zinc/03/54/30/344035430.db2.gz PNZIPKLMUNRMOZ-PKNBQFBNSA-N -1 3 167.183 2.414 10 30 AEEEHM CC/C(=N\[O-])c1cccc(F)c1 145744803 344035699 /nfs/dbraw/zinc/03/56/99/344035699.db2.gz DNPJDZTWNQQWAE-PKNBQFBNSA-N -1 3 167.183 2.414 10 30 AEEEHM N#CC=C([O-])c1ccc2cccnc2c1 150204097 344078221 /nfs/dbraw/zinc/07/82/21/344078221.db2.gz PPJWBLISEDYCPW-UHFFFAOYSA-N -1 3 196.209 2.331 10 30 AEEEHM CO/N=C/c1cc(Cl)ccc1[O-] 167689974 344311449 /nfs/dbraw/zinc/31/14/49/344311449.db2.gz MYQYRZPTVVLZHQ-BJMVGYQFSA-N -1 3 185.610 2.026 10 30 AEEEHM C#Cc1cc([O-])cc(Cl)c1 167818433 344314944 /nfs/dbraw/zinc/31/49/44/344314944.db2.gz ZTMHIMVWWNBYTF-UHFFFAOYSA-N -1 3 152.580 2.027 10 30 AEEEHM C=C[C@@H](O)c1cccc(Cl)c1[O-] 168356295 344328766 /nfs/dbraw/zinc/32/87/66/344328766.db2.gz HOGMXFIXGFAILC-MRVPVSSYSA-N -1 3 184.622 2.265 10 30 AEEEHM C=C[C@H](O)c1cccc(Cl)c1[O-] 168356192 344328918 /nfs/dbraw/zinc/32/89/18/344328918.db2.gz HOGMXFIXGFAILC-QMMMGPOBSA-N -1 3 184.622 2.265 10 30 AEEEHM C/C(=N\[O-])c1cccc(/C(C)=N/O)c1 169537731 344351023 /nfs/dbraw/zinc/35/10/23/344351023.db2.gz LTIJGHBJYHTJKW-MKICQXMISA-N -1 3 192.218 2.083 10 30 AEEEHM CC(=O)N([O-])c1cccc(Cl)c1 196414856 344357327 /nfs/dbraw/zinc/35/73/27/344357327.db2.gz OGIHEOIVLNPRNN-UHFFFAOYSA-N -1 3 185.610 2.082 10 30 AEEEHM C#CCNc1ccc([O-])c(Cl)c1 232392499 344676417 /nfs/dbraw/zinc/67/64/17/344676417.db2.gz FTIPYXDJZMETEL-UHFFFAOYSA-N -1 3 181.622 2.091 10 30 AEEEHM CCC(C#N)=C([O-])c1csc(C)n1 233836487 344704863 /nfs/dbraw/zinc/70/48/63/344704863.db2.gz AIPDTYSDWGBQEJ-ZETCQYMHSA-N -1 3 194.259 2.184 10 30 AEEEHM CCC(C#N)=C([O-])c1cnc(C)s1 233836418 344704967 /nfs/dbraw/zinc/70/49/67/344704967.db2.gz MJZUNCKCGNXBII-ZETCQYMHSA-N -1 3 194.259 2.184 10 30 AEEEHM CCC(C#N)=C([O-])c1cnc(C)s1 233973119 344709164 /nfs/dbraw/zinc/70/91/64/344709164.db2.gz MJZUNCKCGNXBII-SSDOTTSWSA-N -1 3 194.259 2.184 10 30 AEEEHM CCC(C#N)=C([O-])c1csc(C)n1 233973176 344709197 /nfs/dbraw/zinc/70/91/97/344709197.db2.gz AIPDTYSDWGBQEJ-SSDOTTSWSA-N -1 3 194.259 2.184 10 30 AEEEHM N#Cc1cc(-c2ccc[nH]2)ccc1[O-] 236602173 344790590 /nfs/dbraw/zinc/79/05/90/344790590.db2.gz WINOIPDKLFAYFK-UHFFFAOYSA-N -1 3 184.198 2.259 10 30 AEEEHM N#Cc1cc([O-])ccc1C(F)F 238713559 344821188 /nfs/dbraw/zinc/82/11/88/344821188.db2.gz NRXBMYCPXRIYQT-UHFFFAOYSA-N -1 3 169.130 2.201 10 30 AEEEHM CSc1ccc(C=N[O-])cc1 252370132 344894356 /nfs/dbraw/zinc/89/43/56/344894356.db2.gz TVMICSMBUZCYHJ-UHFFFAOYSA-N -1 3 167.233 2.217 10 30 AEEEHM CC(=N[O-])c1cccc(F)c1 252369931 344894528 /nfs/dbraw/zinc/89/45/28/344894528.db2.gz FVJZWDSOLXGOIY-UHFFFAOYSA-N -1 3 153.156 2.024 10 30 AEEEHM C[C@@H]1C[C@H]1c1ccc(C=N[O-])o1 252391093 344894534 /nfs/dbraw/zinc/89/45/34/344894534.db2.gz VZUDSGVZOPMZEU-HTRCEHHLSA-N -1 3 165.192 2.211 10 30 AEEEHM C[C@@H]1C[C@@H]1c1ccc(C=N[O-])o1 252391095 344894564 /nfs/dbraw/zinc/89/45/64/344894564.db2.gz VZUDSGVZOPMZEU-SVRRBLITSA-N -1 3 165.192 2.211 10 30 AEEEHM CC(C)Oc1cccc(C=N[O-])c1 252440428 344897194 /nfs/dbraw/zinc/89/71/94/344897194.db2.gz GVJSBBNNKNANQX-UHFFFAOYSA-N -1 3 179.219 2.282 10 30 AEEEHM [O-]N=C(c1ccccc1)c1cccnc1 254429324 344935815 /nfs/dbraw/zinc/93/58/15/344935815.db2.gz FGZWUGRXNSVUEQ-UHFFFAOYSA-N -1 3 198.225 2.308 10 30 AEEEHM [O-]N=C(c1ccccc1)C1CC1 256477199 344940928 /nfs/dbraw/zinc/94/09/28/344940928.db2.gz RVNAYDOTXJROPF-UHFFFAOYSA-N -1 3 161.204 2.275 10 30 AEEEHM [O-]N=C(Cl)c1c(F)cccc1F 256881433 344941136 /nfs/dbraw/zinc/94/11/36/344941136.db2.gz QBIPVAANFKTSIG-UHFFFAOYSA-N -1 3 191.564 2.339 10 30 AEEEHM O=C1C=CC(=N[O-])C=C1c1ccccc1 257352390 344941424 /nfs/dbraw/zinc/94/14/24/344941424.db2.gz KYUXQFWLNBQMGH-UHFFFAOYSA-N -1 3 199.209 2.039 10 30 AEEEHM N#CC=C([O-])c1csc(Cl)c1 306236896 345129946 /nfs/dbraw/zinc/12/99/46/345129946.db2.gz NYZUAJZJFVYRPF-UHFFFAOYSA-N -1 3 185.635 2.498 10 30 AEEEHM C=C(c1ccc([O-])cn1)C(F)(F)F 306245486 345137493 /nfs/dbraw/zinc/13/74/93/345137493.db2.gz QJZPGXAJYGSZDB-UHFFFAOYSA-N -1 3 189.136 2.363 10 30 AEEEHM C#Cc1cc([O-])cc(C(F)(F)F)c1 306370970 345239648 /nfs/dbraw/zinc/23/96/48/345239648.db2.gz GXAYOCCIIPZCHV-UHFFFAOYSA-N -1 3 186.132 2.392 10 30 AEEEHM C[C@H]1C[C@@H]1/N=C/c1ccccc1[O-] 306417416 345275044 /nfs/dbraw/zinc/27/50/44/345275044.db2.gz SIMVRLNHCVCOOJ-KQTIDZRHSA-N -1 3 175.231 2.220 10 30 AEEEHM C[C@@H]1C[C@@H]1/N=C/c1ccccc1[O-] 306417415 345275164 /nfs/dbraw/zinc/27/51/64/345275164.db2.gz SIMVRLNHCVCOOJ-FOYAHBHLSA-N -1 3 175.231 2.220 10 30 AEEEHM C[C@@H]1C[C@H]1/N=C/c1ccccc1[O-] 306417418 345275303 /nfs/dbraw/zinc/27/53/03/345275303.db2.gz SIMVRLNHCVCOOJ-WUXGYVCHSA-N -1 3 175.231 2.220 10 30 AEEEHM C[C@H]1C[C@H]1/N=C/c1ccccc1[O-] 306417417 345275400 /nfs/dbraw/zinc/27/54/00/345275400.db2.gz SIMVRLNHCVCOOJ-LACRVNTGSA-N -1 3 175.231 2.220 10 30 AEEEHM CO/N=C(/C)c1cc(C)ccc1[O-] 306573274 345450239 /nfs/dbraw/zinc/45/02/39/345450239.db2.gz QHVIPCIVLOUZLE-FLIBITNWSA-N -1 3 179.219 2.071 10 30 AEEEHM CO/N=C(/C)c1cc(Cl)ccc1[O-] 306706689 345559805 /nfs/dbraw/zinc/55/98/05/345559805.db2.gz MDDYCAFDEFWJKT-WDZFZDKYSA-N -1 3 199.637 2.416 10 30 AEEEHM CO/N=C/c1c([O-])cccc1Cl 306923728 345700055 /nfs/dbraw/zinc/70/00/55/345700055.db2.gz GNYWGSUYQQGUEQ-BJMVGYQFSA-N -1 3 185.610 2.026 10 30 AEEEHM CO/N=C/c1cc(Cl)cc(C)c1[O-] 307018579 345756721 /nfs/dbraw/zinc/75/67/21/345756721.db2.gz RBQXAYZJCPBNMK-VZUCSPMQSA-N -1 3 199.637 2.334 10 30 AEEEHM C/C(=N/N)c1cc(Cl)cc(C)c1[O-] 307179611 345869218 /nfs/dbraw/zinc/86/92/18/345869218.db2.gz INKYBCGQDWGISH-SDQBBNPISA-N -1 3 198.653 2.037 10 30 AEEEHM C=C(c1cncc([O-])c1)C(F)(F)F 307270217 345937552 /nfs/dbraw/zinc/93/75/52/345937552.db2.gz OSTBVCSKWNPJQR-UHFFFAOYSA-N -1 3 189.136 2.363 10 30 AEEEHM CO/N=C(/C)c1ccc(C)cc1[O-] 307743654 346213882 /nfs/dbraw/zinc/21/38/82/346213882.db2.gz MMGKYTNUJDEWEI-FLIBITNWSA-N -1 3 179.219 2.071 10 30 AEEEHM COc1ccc(C)cc1C(C)=N[O-] 307956455 346240879 /nfs/dbraw/zinc/24/08/79/346240879.db2.gz UAUXZLBYGWFHAR-UHFFFAOYSA-N -1 3 179.219 2.202 10 30 AEEEHM CN(C)c1ccc(C(Cl)=N[O-])cc1 308117655 346257070 /nfs/dbraw/zinc/25/70/70/346257070.db2.gz CPEGHVXBQQSKHQ-UHFFFAOYSA-N -1 3 198.653 2.127 10 30 AEEEHM CC(COc1ccc(C)cc1)=N[O-] 382630402 346535495 /nfs/dbraw/zinc/53/54/95/346535495.db2.gz ABTAWBJKKODWSR-UHFFFAOYSA-N -1 3 179.219 2.224 10 30 AEEEHM C=CCCc1cc(=O)[n-]c(C2CC2)n1 409431989 346693464 /nfs/dbraw/zinc/69/34/64/346693464.db2.gz SHLYJZQZBFQZSW-UHFFFAOYSA-N -1 3 190.246 2.178 10 30 AEEEHM C[Si](C)(C)c1ccccc1/C=N/[O-] 584649886 346741798 /nfs/dbraw/zinc/74/17/98/346741798.db2.gz VGGHIAMCBGBSHN-DHZHZOJOSA-N -1 3 193.322 2.040 10 30 AEEEHM Cc1cccc(C)c1OC/C=N/[O-] 585138885 346752967 /nfs/dbraw/zinc/75/29/67/346752967.db2.gz MSXJMZYXQPWIDJ-IZZDOVSWSA-N -1 3 179.219 2.142 10 30 AEEEHM [S-][C@@H]1Nc2ccccc2S1 1433264 351285595 /nfs/dbraw/zinc/28/55/95/351285595.db2.gz PYVUUPVBIDIYPY-ZETCQYMHSA-N -1 3 169.274 2.418 10 30 in-vivo AEEEHM CCC(C#N)=C([O-])c1occc1C 36915912 351461066 /nfs/dbraw/zinc/46/10/66/351461066.db2.gz OGTRNTCIBBKKHQ-QMMMGPOBSA-N -1 3 177.203 2.321 10 30 AEEEHM CCC(C#N)=C([O-])c1ccoc1 36915914 351461260 /nfs/dbraw/zinc/46/12/60/351461260.db2.gz VFKPWWNFXGKENM-ZETCQYMHSA-N -1 3 163.176 2.012 10 30 AEEEHM CCC(C#N)=C([O-])c1ccc(C)o1 36916074 351461310 /nfs/dbraw/zinc/46/13/10/351461310.db2.gz HLZYRLSDHUNZSQ-QMMMGPOBSA-N -1 3 177.203 2.321 10 30 AEEEHM CCC(C#N)=C([O-])c1cccs1 36916048 351461321 /nfs/dbraw/zinc/46/13/21/351461321.db2.gz RAURFQPBOKXBPD-ZETCQYMHSA-N -1 3 179.244 2.481 10 30 AEEEHM C/C=C/C(=O)c1cccc([O-])c1 306157733 351902549 /nfs/dbraw/zinc/90/25/49/351902549.db2.gz ODJJZOOBJMJVRK-DUXPYHPUSA-N -1 3 162.188 2.151 10 30 AEEEHM C=C(c1ncccc1[O-])C(F)(F)F 306452526 351932540 /nfs/dbraw/zinc/93/25/40/351932540.db2.gz GYOKWDJPOJIHGP-UHFFFAOYSA-N -1 3 189.136 2.363 10 30 AEEEHM Cc1cc(Cl)c(C#N)cc1[O-] 575441972 352205953 /nfs/dbraw/zinc/20/59/53/352205953.db2.gz HHUJEODITSCTHI-UHFFFAOYSA-N -1 3 167.595 2.226 10 30 AEEEHM O=C(/C=C/Cl)c1ccc([O-])c(O)c1 575500003 352404507 /nfs/dbraw/zinc/40/45/07/352404507.db2.gz BOYQVNSXBOBGAK-ONEGZZNKSA-N -1 3 198.605 2.033 10 30 AEEEHM O=C(/C=C/Cl)c1cccc([O-])c1 575500510 352407628 /nfs/dbraw/zinc/40/76/28/352407628.db2.gz GDTFOSHWLRUTHP-SNAWJCMRSA-N -1 3 182.606 2.327 10 30 AEEEHM C#Cc1nc2ccccc2[n-]c1=S 575540410 352603425 /nfs/dbraw/zinc/60/34/25/352603425.db2.gz BHFRCTXPYBWKRU-UHFFFAOYSA-N -1 3 186.239 2.274 10 30 AEEEHM CCc1cc(C#N)cc([O-])c1CC 575652054 352881450 /nfs/dbraw/zinc/88/14/50/352881450.db2.gz JSRCIDXXWSPZIZ-UHFFFAOYSA-N -1 3 175.231 2.389 10 30 AEEEHM CCc1cc([O-])c(CC)c(C#N)c1 575652038 352881531 /nfs/dbraw/zinc/88/15/31/352881531.db2.gz JGWLZKMKMSAMSJ-UHFFFAOYSA-N -1 3 175.231 2.389 10 30 AEEEHM CCc1cc(C#N)c([O-])c(CC)c1 575652458 352882253 /nfs/dbraw/zinc/88/22/53/352882253.db2.gz SFVUQCPHPKZCHA-UHFFFAOYSA-N -1 3 175.231 2.389 10 30 AEEEHM CCc1cc(C#N)c(CC)cc1[O-] 575652332 352882266 /nfs/dbraw/zinc/88/22/66/352882266.db2.gz PSUFQUWXSCGBME-UHFFFAOYSA-N -1 3 175.231 2.389 10 30 AEEEHM CCc1cc([O-])c(C#N)c(CC)c1 575652724 352882345 /nfs/dbraw/zinc/88/23/45/352882345.db2.gz WTFBQXJLIAHRKL-UHFFFAOYSA-N -1 3 175.231 2.389 10 30 AEEEHM CCc1cc([O-])c(C#N)cc1CC 575652435 352882353 /nfs/dbraw/zinc/88/23/53/352882353.db2.gz RQCFWVVXPSRXSE-UHFFFAOYSA-N -1 3 175.231 2.389 10 30 AEEEHM CCc1ccc([O-])c(C#N)c1CC 575652800 352882609 /nfs/dbraw/zinc/88/26/09/352882609.db2.gz ZWGFJSXABLKQDE-UHFFFAOYSA-N -1 3 175.231 2.389 10 30 AEEEHM CCc1ccc(CC)c(C#N)c1[O-] 575652400 352882680 /nfs/dbraw/zinc/88/26/80/352882680.db2.gz QQIKWDSFDXMOIO-UHFFFAOYSA-N -1 3 175.231 2.389 10 30 AEEEHM CCOc1c([O-])cc(C#N)cc1CC 575670254 352884484 /nfs/dbraw/zinc/88/44/84/352884484.db2.gz HPDSYEFGYZHDPM-UHFFFAOYSA-N -1 3 191.230 2.225 10 30 AEEEHM CCOc1cc([O-])c(C#N)c(CC)c1 575669921 352884503 /nfs/dbraw/zinc/88/45/03/352884503.db2.gz BGDIMSLVZRVLHN-UHFFFAOYSA-N -1 3 191.230 2.225 10 30 AEEEHM CCOc1cc(CC)cc(C#N)c1[O-] 575669996 352884601 /nfs/dbraw/zinc/88/46/01/352884601.db2.gz CIPJMCNGPUTOGH-UHFFFAOYSA-N -1 3 191.230 2.225 10 30 AEEEHM CCOc1cc([O-])cc(C#N)c1CC 575670338 352884870 /nfs/dbraw/zinc/88/48/70/352884870.db2.gz JVKNFNVDLQJIBQ-UHFFFAOYSA-N -1 3 191.230 2.225 10 30 AEEEHM CCOc1cc(CC)cc([O-])c1C#N 575670325 352884893 /nfs/dbraw/zinc/88/48/93/352884893.db2.gz JMGPQAXIYRGCER-UHFFFAOYSA-N -1 3 191.230 2.225 10 30 AEEEHM CCOc1cc(C#N)c([O-])c(CC)c1 575669914 352884915 /nfs/dbraw/zinc/88/49/15/352884915.db2.gz BDSSDJKSPLTHSL-UHFFFAOYSA-N -1 3 191.230 2.225 10 30 AEEEHM CCOc1cc(C#N)cc([O-])c1CC 575670272 352884926 /nfs/dbraw/zinc/88/49/26/352884926.db2.gz ICYGQCSWOAFPDM-UHFFFAOYSA-N -1 3 191.230 2.225 10 30 AEEEHM CCOc1cc([O-])c(CC)c(C#N)c1 575671098 352885321 /nfs/dbraw/zinc/88/53/21/352885321.db2.gz UEVFDHXHICGNGM-UHFFFAOYSA-N -1 3 191.230 2.225 10 30 AEEEHM CCOc1cc(C#N)c(CC)cc1[O-] 575670987 352885354 /nfs/dbraw/zinc/88/53/54/352885354.db2.gz RKWRHOAGGWNBNE-UHFFFAOYSA-N -1 3 191.230 2.225 10 30 AEEEHM CCOc1cc(C#N)c([O-])cc1CC 575670594 352885519 /nfs/dbraw/zinc/88/55/19/352885519.db2.gz ODYRPLJJPDNWKM-UHFFFAOYSA-N -1 3 191.230 2.225 10 30 AEEEHM CCOc1cc(C#N)cc(CC)c1[O-] 575671307 352885597 /nfs/dbraw/zinc/88/55/97/352885597.db2.gz WFXSTIPYPDAAEU-UHFFFAOYSA-N -1 3 191.230 2.225 10 30 AEEEHM CCOc1ccc(C#N)c([O-])c1CC 575671320 352886107 /nfs/dbraw/zinc/88/61/07/352886107.db2.gz WJWYQLIENDCGTP-UHFFFAOYSA-N -1 3 191.230 2.225 10 30 AEEEHM CSc1c(F)ccc(CC#N)c1[O-] 575704404 352891283 /nfs/dbraw/zinc/89/12/83/352891283.db2.gz VVXJVQSOXBZYDR-UHFFFAOYSA-N -1 3 197.234 2.319 10 30 AEEEHM CSc1ccc(F)c([O-])c1CC#N 575706131 352892121 /nfs/dbraw/zinc/89/21/21/352892121.db2.gz RWXLZLRTLJJQGU-UHFFFAOYSA-N -1 3 197.234 2.319 10 30 AEEEHM CSc1cc([O-])c(CC#N)c(F)c1 575705832 352891775 /nfs/dbraw/zinc/89/17/75/352891775.db2.gz OMLLWWFRCVOLND-UHFFFAOYSA-N -1 3 197.234 2.319 10 30 AEEEHM CSc1cc(F)cc(CC#N)c1[O-] 575705801 352891824 /nfs/dbraw/zinc/89/18/24/352891824.db2.gz NSTQAQWBLPKHEW-UHFFFAOYSA-N -1 3 197.234 2.319 10 30 AEEEHM CSc1cc(F)c([O-])c(CC#N)c1 575705759 352891853 /nfs/dbraw/zinc/89/18/53/352891853.db2.gz MQIFXROGMKKKBS-UHFFFAOYSA-N -1 3 197.234 2.319 10 30 AEEEHM CSc1c(F)cc([O-])cc1CC#N 575706546 352891971 /nfs/dbraw/zinc/89/19/71/352891971.db2.gz YYCMUNNUGJXLBY-UHFFFAOYSA-N -1 3 197.234 2.319 10 30 AEEEHM CSc1cc(F)c(CC#N)cc1[O-] 575706359 352892042 /nfs/dbraw/zinc/89/20/42/352892042.db2.gz UXJSZZJUACAOPX-UHFFFAOYSA-N -1 3 197.234 2.319 10 30 AEEEHM CSc1ccc(CC#N)c([O-])c1F 575706156 352892106 /nfs/dbraw/zinc/89/21/06/352892106.db2.gz SFMCHYHPTHJLAL-UHFFFAOYSA-N -1 3 197.234 2.319 10 30 AEEEHM CSc1cc(CC#N)c(F)cc1[O-] 575706525 352892283 /nfs/dbraw/zinc/89/22/83/352892283.db2.gz YOGBCGXILCPDPZ-UHFFFAOYSA-N -1 3 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