smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC(C#N)=C([O-])c1ccccc1 401951 534541782 /nfs/dbraw/zinc/54/17/82/534541782.db2.gz TYILDUOIQJLXMU-UHFFFAOYSA-N -1 0 170.171 1.533 50 30 in-vitro ADEARM N#Cc1ccccc1[S@](=O)[O-] 34493686 537792261 /nfs/dbraw/zinc/79/22/61/537792261.db2.gz WXADYGCBZAOUAL-UHFFFAOYSA-N -1 0 167.189 1.139 50 30 ADEARM Cc1nn(CCC#N)c(C)c1[O-] 83893133 537908311 /nfs/dbraw/zinc/90/83/11/537908311.db2.gz WGKJTPSLOBVBID-UHFFFAOYSA-N -1 0 165.196 1.119 50 30 ADEARM CC(=O)C(=C[O-])C(=O)c1ccccc1 87196402 537937311 /nfs/dbraw/zinc/93/73/11/537937311.db2.gz SGYMAPGMHSDLCX-SNVBAGLBSA-N -1 0 190.198 1.273 50 30 ADEARM CC(=O)C(=C[O-])C(=O)c1ccccc1 87196408 537938634 /nfs/dbraw/zinc/93/86/34/537938634.db2.gz SGYMAPGMHSDLCX-JTQLQIEISA-N -1 0 190.198 1.273 50 30 ADEARM N#Cc1c([O-])[nH]c2ccccc12 100580414 537949349 /nfs/dbraw/zinc/94/93/49/537949349.db2.gz ZCIPJYDSOBAXDS-UHFFFAOYSA-N -1 0 158.160 1.745 50 30 in-vitro ADEARM N#Cc1ccc(C(=O)[O-])c(C=O)c1 104458227 537953549 /nfs/dbraw/zinc/95/35/49/537953549.db2.gz AUHZESRDMADXNX-UHFFFAOYSA-N -1 0 175.143 1.069 50 30 ADEARM CC(=O)C=C([O-])c1cccc(C#N)c1 112043939 537964864 /nfs/dbraw/zinc/96/48/64/537964864.db2.gz KASOIVACSDWJAZ-UHFFFAOYSA-N -1 0 187.198 1.720 50 30 ADEARM N#Cc1ccc([S@](=O)[O-])cc1 116589628 537972468 /nfs/dbraw/zinc/97/24/68/537972468.db2.gz IXGVZDQAFNJLNE-UHFFFAOYSA-N -1 0 167.189 1.139 50 30 ADEARM C=CC1(CC(=O)[O-])CCOCC1 139459576 537989101 /nfs/dbraw/zinc/98/91/01/537989101.db2.gz VGPUQXVGALVYML-UHFFFAOYSA-N -1 0 170.208 1.444 50 30 ADEARM N#Cc1cccc(C[S@@](=O)[O-])c1 141647495 537994008 /nfs/dbraw/zinc/99/40/08/537994008.db2.gz YNEWZDXQTHUZCR-UHFFFAOYSA-N -1 0 181.216 1.280 50 30 ADEARM CC(C=O)=C([O-])c1ccc(F)cc1 235080464 572053152 /nfs/dbraw/zinc/05/31/52/572053152.db2.gz HUFPRUHSFCEWAY-ZETCQYMHSA-N -1 0 180.178 1.843 50 30 ADEARM N#Cc1ccc(C([O-])=CC=O)cc1 101835519 573885911 /nfs/dbraw/zinc/88/59/11/573885911.db2.gz GFWHSBLNTOJSLQ-UHFFFAOYSA-N -1 0 173.171 1.330 50 30 ADEARM CC(C)(C#N)C(C)(C)c1nn[n-]n1 52306 1424298772 /nfs/dbraw/zinc/29/87/72/1424298772.db2.gz XTTUDGKWTOHWNT-UHFFFAOYSA-N -1 0 179.227 1.027 50 30 ADEARM [O-]/N=C(Cl)/C(=N/O)c1ccccc1 102780202 1169137499 /nfs/dbraw/zinc/13/74/99/1169137499.db2.gz FARFIAJORVWDPE-WAKDDQPJSA-N -1 0 198.609 1.891 50 30 ADEARM N#Cc1ccc(CC(=O)[O-])cc1F 113514598 1169149763 /nfs/dbraw/zinc/14/97/63/1169149763.db2.gz CUYMMXTVNSUGSD-UHFFFAOYSA-N -1 0 179.150 1.324 50 30 ADEARM N#Cc1c(Cl)nsc1C(=O)[O-] 140038170 1169200281 /nfs/dbraw/zinc/20/02/81/1169200281.db2.gz OTGSSAYMYNTUSI-UHFFFAOYSA-N -1 0 188.595 1.366 50 30 ADEARM N#Cc1cc(C(=O)[O-])n2c1CCCC2 725343639 674080662 /nfs/dbraw/zinc/08/06/62/674080662.db2.gz BCFNCCJWZCAOED-UHFFFAOYSA-N -1 0 190.202 1.394 50 30 ADEARM N#Cc1cc(F)cc([S-])c1 238614335 566283609 /nfs/dbraw/zinc/28/36/09/566283609.db2.gz LADBEVQAAMMPOM-UHFFFAOYSA-N -1 0 153.181 1.986 50 30 ADEARM O=CC=C([O-])c1ccccc1[N+](=O)[O-] 102468481 571700382 /nfs/dbraw/zinc/70/03/82/571700382.db2.gz YGUZQVMZHQKMAH-UHFFFAOYSA-N -1 0 193.158 1.367 50 30 ADEARM COc1ccc(C)cc1C([O-])=CC=O 101835704 571701628 /nfs/dbraw/zinc/70/16/28/571701628.db2.gz KIHCOARACUJRDK-UHFFFAOYSA-N -1 0 192.214 1.775 50 30 ADEARM CCOc1ccc(C([O-])=CC=O)cc1 101835718 571703482 /nfs/dbraw/zinc/70/34/82/571703482.db2.gz ADXTWFXETPIXEX-UHFFFAOYSA-N -1 0 192.214 1.857 50 30 ADEARM CCOc1ccccc1C([O-])=CC=O 101835732 571703767 /nfs/dbraw/zinc/70/37/67/571703767.db2.gz QARMZSBRWVYDTO-UHFFFAOYSA-N -1 0 192.214 1.857 50 30 ADEARM Cc1ccc(C([O-])=CC=O)s1 101835862 571766384 /nfs/dbraw/zinc/76/63/84/571766384.db2.gz SCIHNPVKQHHZGL-UHFFFAOYSA-N -1 0 168.217 1.828 50 30 ADEARM COc1cccc(C([O-])=CC=O)c1 101835748 571766843 /nfs/dbraw/zinc/76/68/43/571766843.db2.gz OXAXQUNCAVVSRI-UHFFFAOYSA-N -1 0 178.187 1.467 50 30 ADEARM Cc1ccccc1C([O-])=CC=O 101839208 571767101 /nfs/dbraw/zinc/76/71/01/571767101.db2.gz UUTWGLQOLYWOAX-UHFFFAOYSA-N -1 0 162.188 1.767 50 30 ADEARM COc1ccccc1C([O-])=CC=O 101835763 571768624 /nfs/dbraw/zinc/76/86/24/571768624.db2.gz PQWCBBHPJVEDMA-UHFFFAOYSA-N -1 0 178.187 1.467 50 30 ADEARM CC(C=O)=C([O-])c1cccs1 104361590 571792050 /nfs/dbraw/zinc/79/20/50/571792050.db2.gz PLHDRXVHTYEXIO-ZCFIWIBFSA-N -1 0 168.217 1.766 50 30 ADEARM CC(C=O)=C([O-])c1cccs1 104361588 571793333 /nfs/dbraw/zinc/79/33/33/571793333.db2.gz PLHDRXVHTYEXIO-LURJTMIESA-N -1 0 168.217 1.766 50 30 ADEARM N#Cc1cccc(C([O-])=CC=O)c1 106413924 571804498 /nfs/dbraw/zinc/80/44/98/571804498.db2.gz IQMOCIMHICQSDE-UHFFFAOYSA-N -1 0 173.171 1.330 50 30 ADEARM CC(C=O)=C([O-])c1ccc(F)cc1 235446725 571908413 /nfs/dbraw/zinc/90/84/13/571908413.db2.gz HUFPRUHSFCEWAY-SSDOTTSWSA-N -1 0 180.178 1.843 50 30 ADEARM N#Cc1cccc([O-])c1C#N 34527606 572091454 /nfs/dbraw/zinc/09/14/54/572091454.db2.gz XDXPTWCKKOEWIN-UHFFFAOYSA-N -1 0 144.133 1.136 50 30 ADEARM N#CC1(C(=O)[O-])CCSCC1 238679588 572120342 /nfs/dbraw/zinc/12/03/42/572120342.db2.gz ZOMSHEQZYDAITR-UHFFFAOYSA-N -1 0 171.221 1.108 50 30 ADEARM N#C[C@@H]1CC[C@H](CC(=O)[O-])C1 74343197 573327637 /nfs/dbraw/zinc/32/76/37/573327637.db2.gz HHTWDCOTFGRATD-NKWVEPMBSA-N -1 0 153.181 1.401 50 30 ADEARM N#C[C@@H]1CC[C@@H](CC(=O)[O-])C1 74343195 573330648 /nfs/dbraw/zinc/33/06/48/573330648.db2.gz HHTWDCOTFGRATD-RNFRBKRXSA-N -1 0 153.181 1.401 50 30 ADEARM N#C[C@H]1CC[C@@H](CC(=O)[O-])C1 74343194 573330712 /nfs/dbraw/zinc/33/07/12/573330712.db2.gz HHTWDCOTFGRATD-RQJHMYQMSA-N -1 0 153.181 1.401 50 30 ADEARM C=CCCC(=O)[O-] 1648357 574411352 /nfs/dbraw/zinc/41/13/52/574411352.db2.gz HVAMZGADVCBITI-UHFFFAOYSA-N -1 0 100.117 1.037 50 30 endogenous,in-man ADEARM C=CC[C@H](C)C(=O)[O-] 2560637 574411883 /nfs/dbraw/zinc/41/18/83/574411883.db2.gz HVRZYSHVZOELOH-YFKPBYRVSA-N -1 0 114.144 1.283 50 30 endogenous,in-man ADEARM C=CC[C@@H](C)C(=O)[O-] 4283800 574412275 /nfs/dbraw/zinc/41/22/75/574412275.db2.gz HVRZYSHVZOELOH-RXMQYKEDSA-N -1 0 114.144 1.283 50 30 endogenous,in-man ADEARM O=CN[C@H](Cc1ccccc1)C(=O)[O-] 82056150 574416608 /nfs/dbraw/zinc/41/66/08/574416608.db2.gz NSTPXGARCQOSAU-SECBINFHSA-N -1 0 193.202 1.269 50 30 endogenous,in-vitro ADEARM O=CN[C@@H](Cc1ccccc1)C(=O)[O-] 82056149 574416625 /nfs/dbraw/zinc/41/66/25/574416625.db2.gz NSTPXGARCQOSAU-VIFPVBQESA-N -1 0 193.202 1.269 50 30 endogenous,in-vitro ADEARM Cc1cccc(C([O-])=CC=O)c1 202991690 582537055 /nfs/dbraw/zinc/53/70/55/582537055.db2.gz QIQMPLTVLFFRKV-UHFFFAOYSA-N -1 0 162.188 1.767 50 30 ADEARM C=C(C(=O)[O-])C1CCC1 104715655 583122327 /nfs/dbraw/zinc/12/23/27/583122327.db2.gz YMHGHROEOJJYIT-UHFFFAOYSA-N -1 0 126.155 1.427 50 30 ADEARM CC#CCOc1ncccc1C(=O)[O-] 263624771 491045895 /nfs/dbraw/zinc/04/58/95/491045895.db2.gz UAEDLMJELRPGCC-UHFFFAOYSA-N -1 0 191.186 1.182 50 30 ADEARM N#Cc1ccc(C[S@@](=O)[O-])cc1 199761932 697681104 /nfs/dbraw/zinc/68/11/04/697681104.db2.gz CRKKYROZNGPYEO-UHFFFAOYSA-N -1 0 181.216 1.280 50 30 ADEARM O=C(C=N[O-])Nc1cccc(F)c1 388439684 697965647 /nfs/dbraw/zinc/96/56/47/697965647.db2.gz RRBDCMDWXUILBY-UHFFFAOYSA-N -1 0 182.154 1.224 50 30 ADEARM C#CC1(OCC(=O)[O-])CCCCC1 958527598 698189971 /nfs/dbraw/zinc/18/99/71/698189971.db2.gz AXFFSWAYEXUNAX-UHFFFAOYSA-N -1 0 182.219 1.424 50 30 ADEARM Cc1ccc(C(=O)/C=C/C(=O)[O-])cc1 61858 342925322 /nfs/dbraw/zinc/92/53/22/342925322.db2.gz VNJMEFZKYZHWEO-VOTSOKGWSA-N -1 0 190.198 1.819 50 30 in-vitro ADEARM C[C@]1(C#CC(=O)[O-])CC1(Cl)Cl 77086 342925838 /nfs/dbraw/zinc/92/58/38/342925838.db2.gz UTBZSIVDVZZJAF-LURJTMIESA-N -1 0 193.029 1.658 50 30 ADEARM Cc1cc(/C=N/[O-])c(O)c(/C=N/O)c1 246451 342932102 /nfs/dbraw/zinc/93/21/02/342932102.db2.gz AEOUQFXLZJMDMT-ZVSIBQGLSA-N -1 0 194.190 1.317 50 30 ADEARM C[C@](C#N)(Cc1ccccc1)C(=O)[O-] 391700 342936401 /nfs/dbraw/zinc/93/64/01/342936401.db2.gz XOKVFRWKAZRXOS-LLVKDONJSA-N -1 0 189.214 1.844 50 30 ADEARM CCc1c2c([nH]c(=O)c1C#N)CCC2 4284947 342990116 /nfs/dbraw/zinc/99/01/16/342990116.db2.gz DURLVSHIJUZYCJ-UHFFFAOYSA-N -1 0 188.230 1.298 50 30 ADEARM O=C([O-])C#Cc1ccc([N+](=O)[O-])cc1 4322436 342990387 /nfs/dbraw/zinc/99/03/87/342990387.db2.gz SMMZCQTZVBTDLS-UHFFFAOYSA-N -1 0 191.142 1.031 50 30 in-vitro ADEARM Cc1[n-]c(=O)[nH]c(=S)c1C#N 3888538 342986105 /nfs/dbraw/zinc/98/61/05/342986105.db2.gz XFXJWXSWIRRHQW-UHFFFAOYSA-N -1 0 167.193 1.025 50 30 in-vitro ADEARM Cc1cccc(NC(=O)/C=N/[O-])c1C 17002264 343045419 /nfs/dbraw/zinc/04/54/19/343045419.db2.gz PRPGCAGEBHARKN-IZZDOVSWSA-N -1 0 192.218 1.702 50 30 in-vitro ADEARM C[C@H](Oc1cccc(C#N)c1)C(=O)[O-] 19274085 343052629 /nfs/dbraw/zinc/05/26/29/343052629.db2.gz ZFWVOQTUWNNAIQ-ZETCQYMHSA-N -1 0 191.186 1.410 50 30 in-vitro ADEARM CCc1ccc(C#CC(=O)[O-])cc1 32006727 343095798 /nfs/dbraw/zinc/09/57/98/343095798.db2.gz HAXWPFGDNUPJJM-UHFFFAOYSA-N -1 0 174.199 1.685 50 30 in-vitro ADEARM CC(C)[C@H](S)C(=O)[O-] 34120082 343111342 /nfs/dbraw/zinc/11/13/42/343111342.db2.gz MTMDLUFMACHNQR-BYPYZUCNSA-N -1 0 134.200 1.025 50 30 in-vitro ADEARM CN(C)/C=N/C(=O)c1ccccc1[O-] 43769334 343259576 /nfs/dbraw/zinc/25/95/76/343259576.db2.gz HRSJTXQRPZEJRZ-YRNVUSSQSA-N -1 0 192.218 1.122 50 30 ADEARM Cc1cc(F)ccc1NC(=O)/C=N/[O-] 47843710 343273179 /nfs/dbraw/zinc/27/31/79/343273179.db2.gz YCKUALHNSOMJPK-VZUCSPMQSA-N -1 0 196.181 1.533 50 30 in-vitro ADEARM O=C([O-])CON=C1CCCCCC1 68892646 343413246 /nfs/dbraw/zinc/41/32/46/343413246.db2.gz UBJYWEPKULSKSZ-UHFFFAOYSA-N -1 0 185.223 1.798 50 30 ADEARM Cc1[n-]c(=O)c(C#N)c(C#N)c1C 75563335 343577963 /nfs/dbraw/zinc/57/79/63/343577963.db2.gz IVKANFWPHAKRRJ-UHFFFAOYSA-N -1 0 173.175 1.147 50 30 ADEARM C/C(=N/[O-])c1ncc(F)cc1F 95698905 343685449 /nfs/dbraw/zinc/68/54/49/343685449.db2.gz CKEYUDVESARXNG-WCIBSUBMSA-N -1 0 172.134 1.558 50 30 ADEARM O=CC1=C([O-])c2ccc(Cl)cc2C1 127687055 343816923 /nfs/dbraw/zinc/81/69/23/343816923.db2.gz JTZVSLMCRXHHPD-SSDOTTSWSA-N -1 0 194.617 1.894 50 30 ADEARM C#CCC1(C(=O)[O-])CCC1 85346895 166014118 /nfs/dbraw/zinc/01/41/18/166014118.db2.gz SMCGRXBUOCSXTH-UHFFFAOYSA-N -1 0 138.166 1.265 50 30 in-vitro ADEARM C#CCC(C)(C)C(=O)[O-] 39403402 166015079 /nfs/dbraw/zinc/01/50/79/166015079.db2.gz PAIIPYZZHKTSKK-UHFFFAOYSA-N -1 0 126.155 1.121 50 30 in-vitro ADEARM C#CCCCCCC(=O)[O-] 33822227 166015951 /nfs/dbraw/zinc/01/59/51/166015951.db2.gz WJBHDZBQZOMDFF-UHFFFAOYSA-N -1 0 140.182 1.655 50 30 in-vitro ADEARM C#CCCCCC(=O)[O-] 2561349 166016032 /nfs/dbraw/zinc/01/60/32/166016032.db2.gz OFCPMJGTZUVUSM-UHFFFAOYSA-N -1 0 126.155 1.265 50 30 in-vitro ADEARM C#CCCOc1ccc(C(=O)[O-])cc1 19480478 166018813 /nfs/dbraw/zinc/01/88/13/166018813.db2.gz BBXYIDRHSXLQFO-UHFFFAOYSA-N -1 0 190.198 1.787 50 30 in-vitro ADEARM C#CCNc1cccc(C(=O)[O-])c1 20285371 166028221 /nfs/dbraw/zinc/02/82/21/166028221.db2.gz JFUGOMKGOJMXDK-UHFFFAOYSA-N -1 0 175.187 1.430 50 30 in-vitro ADEARM C#CCOc1ccccc1C(=O)[O-] 2585593 166029408 /nfs/dbraw/zinc/02/94/08/166029408.db2.gz GWSHQLNZKYWYGT-UHFFFAOYSA-N -1 0 176.171 1.397 50 30 ADEARM C#CCOc1cccc(C(=O)[O-])c1 9237027 166029971 /nfs/dbraw/zinc/02/99/71/166029971.db2.gz HERILFFCDZRBMN-UHFFFAOYSA-N -1 0 176.171 1.397 50 30 ADEARM C#CCOc1ccc(C(=O)[O-])cc1 3164279 166030017 /nfs/dbraw/zinc/03/00/17/166030017.db2.gz HRFYYZJGIFWLQF-UHFFFAOYSA-N -1 0 176.171 1.397 50 30 in-vitro ADEARM C#CC[C@@H](CCC)C(=O)[O-] 5841630 166032314 /nfs/dbraw/zinc/03/23/14/166032314.db2.gz KWBNQXQUIZBELR-ZETCQYMHSA-N -1 0 140.182 1.511 50 30 ADEARM C#CC[C@H](CCC)C(=O)[O-] 5838224 166033344 /nfs/dbraw/zinc/03/33/44/166033344.db2.gz KWBNQXQUIZBELR-SSDOTTSWSA-N -1 0 140.182 1.511 50 30 ADEARM C#CCn1c(C(=O)[O-])cc2ccccc21 20074709 166035394 /nfs/dbraw/zinc/03/53/94/166035394.db2.gz GSMVIBLZIJLKPF-UHFFFAOYSA-N -1 0 199.209 1.973 50 30 ADEARM C#CCn1c(C)cc(C(=O)[O-])c1C 36333662 166036008 /nfs/dbraw/zinc/03/60/08/166036008.db2.gz FEXQEXUYJWTBKV-UHFFFAOYSA-N -1 0 177.203 1.436 50 30 ADEARM C#Cc1ccc(C(=O)[O-])cc1 379054 166040600 /nfs/dbraw/zinc/04/06/00/166040600.db2.gz SJXHLZCPDZPBPW-UHFFFAOYSA-N -1 0 146.145 1.366 50 30 in-vitro ADEARM C#Cc1cc([N+](=O)[O-])ccc1[O-] 39982841 166040881 /nfs/dbraw/zinc/04/08/81/166040881.db2.gz UIGDPJSERRIBOZ-UHFFFAOYSA-N -1 0 163.132 1.282 50 30 ADEARM C#Cc1ccc(C(=O)[O-])c(F)c1 39089047 166041040 /nfs/dbraw/zinc/04/10/40/166041040.db2.gz OKFQFYAGCCDDEH-UHFFFAOYSA-N -1 0 164.135 1.505 50 30 ADEARM C#Cc1cc(C#C)cc(C(=O)[O-])c1 72194434 166041801 /nfs/dbraw/zinc/04/18/01/166041801.db2.gz KUZBIUTZPWIHSI-UHFFFAOYSA-N -1 0 170.167 1.347 50 30 in-vitro ADEARM C#Cc1ccc(C(=O)[O-])s1 36533225 166041882 /nfs/dbraw/zinc/04/18/82/166041882.db2.gz CBDSPXPVZWMEOH-UHFFFAOYSA-N -1 0 152.174 1.428 50 30 ADEARM C#Cc1cc(C(=O)[O-])ccc1C 202607325 166041906 /nfs/dbraw/zinc/04/19/06/166041906.db2.gz FXLGXUBFIWFPJA-UHFFFAOYSA-N -1 0 160.172 1.675 50 30 in-vitro ADEARM C#Cc1cccc(C(=O)[O-])c1 27838115 166043192 /nfs/dbraw/zinc/04/31/92/166043192.db2.gz PHPIMLZTBYCDSX-UHFFFAOYSA-N -1 0 146.145 1.366 50 30 in-vitro ADEARM C/C(=N/[O-])C(F)(F)F 100040075 166050285 /nfs/dbraw/zinc/05/02/85/166050285.db2.gz QBGAUYNVSUJLTH-UQCOIBPSSA-N -1 0 127.065 1.399 50 30 ADEARM C/C(=N/O)Nc1ccccc1C(=O)[O-] 44124487 166050629 /nfs/dbraw/zinc/05/06/29/166050629.db2.gz NJNGKVYRYLZRCG-UHFFFAOYSA-N -1 0 194.190 1.604 50 30 ADEARM C/C(=N/[O-])C(F)F 16082659 166051629 /nfs/dbraw/zinc/05/16/29/166051629.db2.gz VNWVMFRXDOXYPP-KXFIGUGUSA-N -1 0 109.075 1.102 50 30 ADEARM C/C(=N/[O-])C(=O)c1ccco1 15221905 166052129 /nfs/dbraw/zinc/05/21/29/166052129.db2.gz SSLZCQRELVVHNB-YVMONPNESA-N -1 0 153.137 1.312 50 30 ADEARM C/C(=N\[O-])C(F)(F)F 14628482 166052854 /nfs/dbraw/zinc/05/28/54/166052854.db2.gz QBGAUYNVSUJLTH-FARCUNLSSA-N -1 0 127.065 1.399 50 30 in-vitro ADEARM C/C(=N\O)C(=O)NCc1ccccc1 383052 166052868 /nfs/dbraw/zinc/05/28/68/166052868.db2.gz AVHVABBKNTZNIQ-XYOKQWHBSA-N -1 0 192.218 1.153 50 30 ADEARM C/C(=N/O)[C@H]1OC(C)(C)OC1(C)C 8775349 166052927 /nfs/dbraw/zinc/05/29/27/166052927.db2.gz KTBNKLBFIKIPOY-LWYMYGMPSA-N -1 0 187.239 1.767 50 30 ADEARM C/C(=N\O)[C@H]1C[C@H](CC(=O)[O-])C1(C)C 4786808 166053013 /nfs/dbraw/zinc/05/30/13/166053013.db2.gz INCRTJCZZQLOSX-QACOBJPHSA-N -1 0 199.250 1.974 50 30 in-vitro ADEARM C/C(=N/O)c1cc(C)ccc1O 5002519 166053320 /nfs/dbraw/zinc/05/33/20/166053320.db2.gz XTKCAANLZVJHCD-YFHOEESVSA-N -1 0 165.192 1.899 50 30 ADEARM C/C(=N\O)[C@@H]1C[C@@H](CC(=O)[O-])C1(C)C 4786811 166053451 /nfs/dbraw/zinc/05/34/51/166053451.db2.gz INCRTJCZZQLOSX-SXDPOWINSA-N -1 0 199.250 1.974 50 30 in-vitro ADEARM C/C(=N/O)c1ccc(O)cc1O 15045721 166053536 /nfs/dbraw/zinc/05/35/36/166053536.db2.gz FQPRUMXSHZSJGM-UITAMQMPSA-N -1 0 167.164 1.296 50 30 ADEARM C/C(=N/O)c1ccc(OCCO)cc1 13468105 166053630 /nfs/dbraw/zinc/05/36/30/166053630.db2.gz DDWMIDRTWBABLN-FLIBITNWSA-N -1 0 195.218 1.256 50 30 ADEARM C/C(=N\O)c1ccccc1C(=O)[O-] 494214 166053840 /nfs/dbraw/zinc/05/38/40/166053840.db2.gz HRCAILHWVPAPRE-UXBLZVDNSA-N -1 0 179.175 1.583 50 30 ADEARM C/C(=N/O)c1cscn1 95704689 166053928 /nfs/dbraw/zinc/05/39/28/166053928.db2.gz YFQLOVCNGQOSHY-DAXSKMNVSA-N -1 0 142.183 1.341 50 30 ADEARM C/C(=N\O)[C@H]1C[C@@H](CC(=O)[O-])C1(C)C 4786814 166054025 /nfs/dbraw/zinc/05/40/25/166054025.db2.gz INCRTJCZZQLOSX-ZNBCIKKPSA-N -1 0 199.250 1.974 50 30 in-vitro ADEARM C/C(=N/O)c1ccco1 95851157 166054123 /nfs/dbraw/zinc/05/41/23/166054123.db2.gz RCUXWEHXMOUJCX-ALCCZGGFSA-N -1 0 125.127 1.478 50 30 ADEARM C/C(=N\[O-])c1c(O)cccc1O 95495778 166054133 /nfs/dbraw/zinc/05/41/33/166054133.db2.gz SIQUZFBZMJKFMN-WEVVVXLNSA-N -1 0 167.164 1.296 50 30 ADEARM C/C(=N\O)[C@@H]1C[C@H](CC(=O)[O-])C1(C)C 12417345 166054347 /nfs/dbraw/zinc/05/43/47/166054347.db2.gz INCRTJCZZQLOSX-GKTFBYNNSA-N -1 0 199.250 1.974 50 30 in-vitro ADEARM CC(=NNc1ccccc1)C(=O)[O-] 12362624 166054367 /nfs/dbraw/zinc/05/43/67/166054367.db2.gz CSTSUTMIORLRIN-JXMROGBWSA-N -1 0 178.191 1.559 50 30 ADEARM C/C(=N\CCO)c1ccccc1O 4552217 166054449 /nfs/dbraw/zinc/05/44/49/166054449.db2.gz HCKRCDKBTNEERR-DHZHZOJOSA-N -1 0 179.219 1.194 50 30 ADEARM C/C(=N/O)c1ccccc1O 100010441 166054497 /nfs/dbraw/zinc/05/44/97/166054497.db2.gz JZXBPZWZZOXDFB-TWGQIWQCSA-N -1 0 151.165 1.590 50 30 ADEARM C/C(=N\[O-])c1ccc([N+](=O)[O-])cc1 18203953 166054656 /nfs/dbraw/zinc/05/46/56/166054656.db2.gz GFNBZVFYQPTWRK-RMKNXTFCSA-N -1 0 180.163 1.793 50 30 ADEARM C/C(=N\O)C1(O)CCCCC1 12341430 166054729 /nfs/dbraw/zinc/05/47/29/166054729.db2.gz YFANJPJRNSLQKV-VQHVLOKHSA-N -1 0 157.213 1.532 50 30 ADEARM C/C(=N\[O-])c1cccc([N+](=O)[O-])c1 100008350 166054739 /nfs/dbraw/zinc/05/47/39/166054739.db2.gz PDRKZXUNOXCETR-RMKNXTFCSA-N -1 0 180.163 1.793 50 30 ADEARM C/C(=N\OCC(=O)[O-])c1ccccc1 4784179 166056988 /nfs/dbraw/zinc/05/69/88/166056988.db2.gz RCSPUQDYCFCXCV-DHZHZOJOSA-N -1 0 193.202 1.512 50 30 in-vitro ADEARM C/C(=N\OCC(=O)[O-])c1cccs1 4298616 166057056 /nfs/dbraw/zinc/05/70/56/166057056.db2.gz OMCSQJVGJMCOKB-RMKNXTFCSA-N -1 0 199.231 1.573 50 30 ADEARM C/C(=N\[O-])c1nccs1 13398354 166057103 /nfs/dbraw/zinc/05/71/03/166057103.db2.gz MARLTXFMRHPTOA-QPJJXVBHSA-N -1 0 142.183 1.341 50 30 ADEARM CCC=CN=Nc1nc(C)cc(=O)[n-]1 17779194 166061797 /nfs/dbraw/zinc/06/17/97/166061797.db2.gz DMOPQZRNVVEDED-COBAKMAKSA-N -1 0 192.222 1.052 50 30 ADEARM C/N=C1C(=N\O)/C=Cc2ccccc2/1 16137347 166071394 /nfs/dbraw/zinc/07/13/94/166071394.db2.gz LDYFMFHZHVFVLP-NXDNQHQTSA-N -1 0 186.214 1.963 50 30 ADEARM C/N=C1/SC[C@@](C)(/C=N/O)S1 12341484 166071940 /nfs/dbraw/zinc/07/19/40/166071940.db2.gz AWQLUGJVIRKDEB-HUSKHPJHSA-N -1 0 190.293 1.671 50 30 ADEARM C/N=C1/SC[C@](C)(/C=N/O)S1 13739228 166073023 /nfs/dbraw/zinc/07/30/23/166073023.db2.gz AWQLUGJVIRKDEB-BNYGMJFQSA-N -1 0 190.293 1.671 50 30 ADEARM C=C(C(=O)[O-])C1CC1 5157349 166111778 /nfs/dbraw/zinc/11/17/78/166111778.db2.gz QDJSZVRLBGARTP-UHFFFAOYSA-N -1 0 112.128 1.037 50 30 ADEARM C=C(C(=O)[O-])C(C)C 38862616 166112101 /nfs/dbraw/zinc/11/21/01/166112101.db2.gz MBRVKEJIEFZNST-UHFFFAOYSA-N -1 0 114.144 1.283 50 30 ADEARM C=C(C(=O)[O-])C(C)(C)C 34245992 166112526 /nfs/dbraw/zinc/11/25/26/166112526.db2.gz QJVYRYDARHKQAF-UHFFFAOYSA-N -1 0 128.171 1.673 50 30 ADEARM C=C(C(=O)[O-])C(F)(F)F 2584328 166112989 /nfs/dbraw/zinc/11/29/89/166112989.db2.gz VLSRKCIBHNJFHA-UHFFFAOYSA-N -1 0 140.060 1.190 50 30 in-vitro ADEARM C=C(C)C(C)(C)C(=O)[O-] 38233842 166114281 /nfs/dbraw/zinc/11/42/81/166114281.db2.gz SZVHSAUMBGHOSC-UHFFFAOYSA-N -1 0 128.171 1.673 50 30 ADEARM C=C(C)CCC(=O)[O-] 14592840 166117040 /nfs/dbraw/zinc/11/70/40/166117040.db2.gz HVHBTFZQLHOFHA-UHFFFAOYSA-N -1 0 114.144 1.427 50 30 in-vitro ADEARM C=C(C)CCCC(=O)[O-] 2579547 166117361 /nfs/dbraw/zinc/11/73/61/166117361.db2.gz HCLVGAZUVMWYLF-UHFFFAOYSA-N -1 0 128.171 1.817 50 30 ADEARM C=C(C)Cn1[n-]c(C)cc1=O 5191913 166119947 /nfs/dbraw/zinc/11/99/47/166119947.db2.gz LCXGMEAOOVTXIC-UHFFFAOYSA-N -1 0 152.197 1.171 50 30 ADEARM C=C(C)CSc1nnc(C)c(=O)[n-]1 18101841 166125317 /nfs/dbraw/zinc/12/53/17/166125317.db2.gz XPAPYCOHOHDJPP-UHFFFAOYSA-N -1 0 197.263 1.554 50 30 ADEARM C=C(C)C[C@H](C)C(=O)[O-] 38890570 166125373 /nfs/dbraw/zinc/12/53/73/166125373.db2.gz WQBDUHHOENCMGP-LURJTMIESA-N -1 0 128.171 1.673 50 30 in-vitro ADEARM C=C(C)C[C@@H](C)C(=O)[O-] 38890573 166126391 /nfs/dbraw/zinc/12/63/91/166126391.db2.gz WQBDUHHOENCMGP-ZCFIWIBFSA-N -1 0 128.171 1.673 50 30 in-vitro ADEARM C=C(C)[C@H](CC(=O)[O-])OCC 74941842 166128932 /nfs/dbraw/zinc/12/89/32/166128932.db2.gz QUCGYSXIZNECFI-ZETCQYMHSA-N -1 0 158.197 1.442 50 30 in-vitro ADEARM C=C(C)[C@@H]1OCCC[C@@H]1C(=O)[O-] 97054101 166130553 /nfs/dbraw/zinc/13/05/53/166130553.db2.gz ZXTVZAVFOBOTOR-YUMQZZPRSA-N -1 0 170.208 1.442 50 30 ADEARM C=C(C)[C@H](CC#N)C/C(=N\[O-])C(C)=O 4729300 166130677 /nfs/dbraw/zinc/13/06/77/166130677.db2.gz WMSBVOCKGRCGBO-UUOLZROSSA-N -1 0 194.234 1.902 50 30 ADEARM C=C(C)c1ccc(S(=O)(=O)[O-])cc1 39414368 166131887 /nfs/dbraw/zinc/13/18/87/166131887.db2.gz LNIRBSSUMJWSBZ-UHFFFAOYSA-N -1 0 198.243 1.966 50 30 ADEARM C=C(CC(=O)OCCCC)C(=O)[O-] 2508027 166134214 /nfs/dbraw/zinc/13/42/14/166134214.db2.gz VVAAYFMMXYRORI-UHFFFAOYSA-N -1 0 186.207 1.361 50 30 ADEARM C=C(CCC)C(=O)[O-] 2548262 166134245 /nfs/dbraw/zinc/13/42/45/166134245.db2.gz HEBDGRTWECSNNT-UHFFFAOYSA-N -1 0 114.144 1.427 50 30 ADEARM C=C(CC(C)C)C(=O)[O-] 3650066 166134381 /nfs/dbraw/zinc/13/43/81/166134381.db2.gz XQIHFGYUMFFCFG-UHFFFAOYSA-N -1 0 128.171 1.673 50 30 ADEARM C=C(CC)C(=O)[O-] 967163 166134438 /nfs/dbraw/zinc/13/44/38/166134438.db2.gz WROUWQQRXUBECT-UHFFFAOYSA-N -1 0 100.117 1.037 50 30 endogenous,in-man ADEARM C=C(CCCCC)S(=O)(=O)[O-] 45069353 166134464 /nfs/dbraw/zinc/13/44/64/166134464.db2.gz UWRZJFLUCLQGML-UHFFFAOYSA-N -1 0 178.253 1.968 50 30 ADEARM C=C(Cl)CCCC(=O)[O-] 2579539 166135244 /nfs/dbraw/zinc/13/52/44/166135244.db2.gz VNYQMXKLFUIDMR-UHFFFAOYSA-N -1 0 148.589 1.994 50 30 ADEARM C=C(Cl)CCC(=O)[O-] 75524804 166135811 /nfs/dbraw/zinc/13/58/11/166135811.db2.gz JOQXGZWETVCGRZ-UHFFFAOYSA-N -1 0 134.562 1.604 50 30 ADEARM C=C1CC(C)(C(=O)[O-])C1 95742819 166144281 /nfs/dbraw/zinc/14/42/81/166144281.db2.gz IDHHSXMRNXRQSW-UHFFFAOYSA-N -1 0 126.155 1.427 50 30 in-vitro ADEARM C=C1CC(C(=O)[O-])C1 507077 166145149 /nfs/dbraw/zinc/14/51/49/166145149.db2.gz NNKLICLIBKMDOY-UHFFFAOYSA-N -1 0 112.128 1.037 50 30 in-vitro ADEARM C=C1CCC(C(=O)[O-])CC1 34375511 166145222 /nfs/dbraw/zinc/14/52/22/166145222.db2.gz DENSHBNKGSMOIU-UHFFFAOYSA-N -1 0 140.182 1.817 50 30 ADEARM C=C1C[C@@H]1CC(=O)[O-] 14591276 166148254 /nfs/dbraw/zinc/14/82/54/166148254.db2.gz QJBXAEKEXKLLLZ-RXMQYKEDSA-N -1 0 112.128 1.037 50 30 ADEARM C=C1C[C@H]1CC(=O)[O-] 5157443 166149794 /nfs/dbraw/zinc/14/97/94/166149794.db2.gz QJBXAEKEXKLLLZ-YFKPBYRVSA-N -1 0 112.128 1.037 50 30 ADEARM C=CC12CCC(C(=O)[O-])(CC1)CO2 116537326 166161448 /nfs/dbraw/zinc/16/14/48/166161448.db2.gz XMFZIWBHEVCVRV-UHFFFAOYSA-N -1 0 182.219 1.586 50 30 in-vitro ADEARM C=CC(C)(C)C(=O)[O-] 4566189 166162299 /nfs/dbraw/zinc/16/22/99/166162299.db2.gz SCFWAOWWAANBPY-UHFFFAOYSA-N -1 0 114.144 1.283 50 30 ADEARM C=CC(C)(C)CC(=O)[O-] 2580731 166162498 /nfs/dbraw/zinc/16/24/98/166162498.db2.gz FYYOTZLMLLTWAP-UHFFFAOYSA-N -1 0 128.171 1.673 50 30 in-vitro ADEARM C=CCC1(C(=O)[O-])CCC1 78749436 166163162 /nfs/dbraw/zinc/16/31/62/166163162.db2.gz XBCOSOXSXIPKGH-UHFFFAOYSA-N -1 0 140.182 1.817 50 30 in-vitro ADEARM C=CCC(CC=C)C(=O)[O-] 2383167 166163281 /nfs/dbraw/zinc/16/32/81/166163281.db2.gz OKJQSUPURXTNME-UHFFFAOYSA-N -1 0 140.182 1.839 50 30 ADEARM C=CCC(F)(F)C(=O)[O-] 19735923 166164268 /nfs/dbraw/zinc/16/42/68/166164268.db2.gz LHOKYUDUAYXFGF-UHFFFAOYSA-N -1 0 136.097 1.282 50 30 in-vitro ADEARM C=CCC(C)(C)C(=O)[O-] 409342 166164514 /nfs/dbraw/zinc/16/45/14/166164514.db2.gz BGUAPYRHJPWVEM-UHFFFAOYSA-N -1 0 128.171 1.673 50 30 in-vitro ADEARM C=CCC1(C(=O)[O-])CC1 32225553 166165509 /nfs/dbraw/zinc/16/55/09/166165509.db2.gz YCHKQUJFRCYZQT-UHFFFAOYSA-N -1 0 126.155 1.427 50 30 in-vitro ADEARM C=CCCO[C@H](C)C(=O)[O-] 26515385 166167687 /nfs/dbraw/zinc/16/76/87/166167687.db2.gz YZEUQGORHPHYHI-ZCFIWIBFSA-N -1 0 144.170 1.052 50 30 in-vitro ADEARM C=CCCO[C@@H](C)C(=O)[O-] 26515387 166168422 /nfs/dbraw/zinc/16/84/22/166168422.db2.gz YZEUQGORHPHYHI-LURJTMIESA-N -1 0 144.170 1.052 50 30 in-vitro ADEARM C=CCCOCCCCC(=O)[O-] 20519079 166168473 /nfs/dbraw/zinc/16/84/73/166168473.db2.gz QSCMUZIHJCWEHH-UHFFFAOYSA-N -1 0 172.224 1.834 50 30 in-vitro ADEARM C=CCC[C@@H](C)C(=O)[O-] 39184556 166170342 /nfs/dbraw/zinc/17/03/42/166170342.db2.gz SXUXAXVRKXYXQZ-ZCFIWIBFSA-N -1 0 128.171 1.673 50 30 ADEARM C=CCC[C@H](C)C(=O)[O-] 39184555 166171064 /nfs/dbraw/zinc/17/10/64/166171064.db2.gz SXUXAXVRKXYXQZ-LURJTMIESA-N -1 0 128.171 1.673 50 30 ADEARM C=CCn1sc([S-])cc1=O 4182258 166180217 /nfs/dbraw/zinc/18/02/17/166180217.db2.gz PHVHPLRDDUPBFP-UHFFFAOYSA-N -1 0 173.262 1.380 50 30 ADEARM C=CCNC(=O)SCCC(=O)[O-] 1701152 166183797 /nfs/dbraw/zinc/18/37/97/166183797.db2.gz GDEQRGWSOAGQOB-UHFFFAOYSA-N -1 0 189.236 1.090 50 30 ADEARM C=CCNc1ccc(C(=O)[O-])cc1 1723440 166193097 /nfs/dbraw/zinc/19/30/97/166193097.db2.gz KAAMYCLKDWDNNY-UHFFFAOYSA-N -1 0 177.203 1.983 50 30 in-vitro ADEARM C=CCNc1n[n-]c(=S)o1 5668040 166194201 /nfs/dbraw/zinc/19/42/01/166194201.db2.gz DOIOGDLUQVZCGO-UHFFFAOYSA-N -1 0 157.198 1.330 50 30 ADEARM C=CCNc1nc(C)c(C(=O)[O-])s1 4575171 166194217 /nfs/dbraw/zinc/19/42/17/166194217.db2.gz JQNBZZJKQDHVBP-UHFFFAOYSA-N -1 0 198.247 1.748 50 30 ADEARM C=CCNc1ncccc1C(=O)[O-] 19844512 166194528 /nfs/dbraw/zinc/19/45/28/166194528.db2.gz WDIHOHTUZOCWRQ-UHFFFAOYSA-N -1 0 178.191 1.378 50 30 in-vitro ADEARM C=CCNc1ccccc1C(=O)[O-] 1799527 166194598 /nfs/dbraw/zinc/19/45/98/166194598.db2.gz UCVSLLVVIUMRHK-UHFFFAOYSA-N -1 0 177.203 1.983 50 30 in-vitro ADEARM C=CCNc1nc(C(=O)[O-])c(C)s1 95471975 166194731 /nfs/dbraw/zinc/19/47/31/166194731.db2.gz LTUWZGOJKMUYBH-UHFFFAOYSA-N -1 0 198.247 1.748 50 30 ADEARM C=CCNc1ncc(C(=O)[O-])s1 75109314 166194810 /nfs/dbraw/zinc/19/48/10/166194810.db2.gz SZRYTNPYQFUEAC-UHFFFAOYSA-N -1 0 184.220 1.439 50 30 ADEARM C=CCNc1nc(C(=O)[O-])cs1 2628579 166194894 /nfs/dbraw/zinc/19/48/94/166194894.db2.gz JGXNEZRETDHIHU-UHFFFAOYSA-N -1 0 184.220 1.439 50 30 in-vitro ADEARM C=CCOCCCC(=O)[O-] 26515384 166195972 /nfs/dbraw/zinc/19/59/72/166195972.db2.gz KNJVUMXKVWAAMC-UHFFFAOYSA-N -1 0 144.170 1.054 50 30 in-vitro ADEARM C=CCOc1cccnc1C(=O)[O-] 42394043 166196897 /nfs/dbraw/zinc/19/68/97/166196897.db2.gz ALLGIKWUFVJOBH-UHFFFAOYSA-N -1 0 179.175 1.345 50 30 in-vitro ADEARM C=CCOc1ccc(CC(=O)[O-])cc1 19843646 166197088 /nfs/dbraw/zinc/19/70/88/166197088.db2.gz DBVOADYMWPGUPF-UHFFFAOYSA-N -1 0 192.214 1.879 50 30 ADEARM C=CCOc1cccc(C(=O)[O-])c1 6667694 166197126 /nfs/dbraw/zinc/19/71/26/166197126.db2.gz ZMEBKXNYMWXFEX-UHFFFAOYSA-N -1 0 178.187 1.950 50 30 in-vitro ADEARM C=CCOc1ccc(C(=O)[O-])cc1 2022960 166197210 /nfs/dbraw/zinc/19/72/10/166197210.db2.gz DYDWKSVZHZNBLO-UHFFFAOYSA-N -1 0 178.187 1.950 50 30 in-vitro ADEARM C=CCSc1ncc(OC)c(=O)[n-]1 3130135 166198305 /nfs/dbraw/zinc/19/83/05/166198305.db2.gz ONXZBQBFIUOJTD-UHFFFAOYSA-N -1 0 198.247 1.057 50 30 ADEARM C=CCS[C@@H](C)C(=O)[O-] 19091931 166198387 /nfs/dbraw/zinc/19/83/87/166198387.db2.gz ZDJCWQSKOWVJHU-YFKPBYRVSA-N -1 0 146.211 1.379 50 30 in-vitro ADEARM C=CCSc1nnc(C)c(=O)[n-]1 18187944 166198872 /nfs/dbraw/zinc/19/88/72/166198872.db2.gz BWAQMHZNDIIZKW-UHFFFAOYSA-N -1 0 183.236 1.164 50 30 ADEARM C=CCS[C@H](C)C(=O)[O-] 19091927 166198989 /nfs/dbraw/zinc/19/89/89/166198989.db2.gz ZDJCWQSKOWVJHU-RXMQYKEDSA-N -1 0 146.211 1.379 50 30 in-vitro ADEARM C=CC[C@](O)(C(=O)OC)C(F)(F)F 2560330 166205350 /nfs/dbraw/zinc/20/53/50/166205350.db2.gz KLIFMERYWGSJJF-LURJTMIESA-N -1 0 198.140 1.029 50 30 ADEARM C=CCc1cc(C=O)ccc1[O-] 5555626 166206370 /nfs/dbraw/zinc/20/63/70/166206370.db2.gz HDZJQLIQQWIJBW-UHFFFAOYSA-N -1 0 162.188 1.933 50 30 in-vitro ADEARM C=CCc1c(O)nc(C2CC2)[nH]c1=O 66323427 166207162 /nfs/dbraw/zinc/20/71/62/166207162.db2.gz ZTOIYCPSBBDXHY-UHFFFAOYSA-N -1 0 192.218 1.081 50 30 in-vitro ADEARM C=CCc1cccc(C(=O)[O-])c1O 158279 166208098 /nfs/dbraw/zinc/20/80/98/166208098.db2.gz YJLDIJDRZWBPEK-UHFFFAOYSA-N -1 0 178.187 1.819 50 30 ADEARM C=CCc1ccccc1OCC(=O)[O-] 274634 166208268 /nfs/dbraw/zinc/20/82/68/166208268.db2.gz REOCVFHCRZMTTR-UHFFFAOYSA-N -1 0 192.214 1.879 50 30 ADEARM C=CCn1nc(C)c(C(=O)[O-])c1C 19094239 166209594 /nfs/dbraw/zinc/20/95/94/166209594.db2.gz WCYLMCFEDFIENC-UHFFFAOYSA-N -1 0 180.207 1.384 50 30 in-vitro ADEARM C=CCn1nc(C)cc1C(=O)[O-] 39058510 166209881 /nfs/dbraw/zinc/20/98/81/166209881.db2.gz HLMMLSCUQFNMDV-UHFFFAOYSA-N -1 0 166.180 1.076 50 30 ADEARM C=CCn1nc(C2CC2)cc1C(=O)[O-] 45930394 166210190 /nfs/dbraw/zinc/21/01/90/166210190.db2.gz LJRYNMPNWIGYBJ-UHFFFAOYSA-N -1 0 192.218 1.645 50 30 in-vitro ADEARM C=CCn1cccc1C(=O)[O-] 39057537 166210681 /nfs/dbraw/zinc/21/06/81/166210681.db2.gz SMGNFDMPVRPMPZ-UHFFFAOYSA-N -1 0 151.165 1.372 50 30 in-vitro ADEARM C=C[C@@H](C)[C@H](C)C(=O)[O-] 75522906 166212995 /nfs/dbraw/zinc/21/29/95/166212995.db2.gz NYXARVSETVGSTO-RITPCOANSA-N -1 0 128.171 1.529 50 30 in-vitro ADEARM C=C[C@@H](CC)CC(=O)[O-] 75523155 166212996 /nfs/dbraw/zinc/21/29/96/166212996.db2.gz UHLNDYACVPPMJT-LURJTMIESA-N -1 0 128.171 1.673 50 30 ADEARM C=C[C@@H](C)CC(=O)[O-] 5019515 166213103 /nfs/dbraw/zinc/21/31/03/166213103.db2.gz QNPZXLANENFTFK-RXMQYKEDSA-N -1 0 114.144 1.283 50 30 ADEARM C=C[C@@H](C)[C@@H](C)C(=O)[O-] 75522902 166213124 /nfs/dbraw/zinc/21/31/24/166213124.db2.gz NYXARVSETVGSTO-PHDIDXHHSA-N -1 0 128.171 1.529 50 30 in-vitro ADEARM C=C[C@H](C)[C@@H](C)C(=O)[O-] 75522900 166217578 /nfs/dbraw/zinc/21/75/78/166217578.db2.gz NYXARVSETVGSTO-NTSWFWBYSA-N -1 0 128.171 1.529 50 30 in-vitro ADEARM C=C[C@H](C)CC(=O)[O-] 5019518 166217784 /nfs/dbraw/zinc/21/77/84/166217784.db2.gz QNPZXLANENFTFK-YFKPBYRVSA-N -1 0 114.144 1.283 50 30 in-vitro ADEARM C=C[C@H](CC)CC(=O)[O-] 75523156 166219270 /nfs/dbraw/zinc/21/92/70/166219270.db2.gz UHLNDYACVPPMJT-ZCFIWIBFSA-N -1 0 128.171 1.673 50 30 ADEARM C=C[C@H](C)[C@H](C)C(=O)[O-] 34596196 166219936 /nfs/dbraw/zinc/21/99/36/166219936.db2.gz NYXARVSETVGSTO-WDSKDSINSA-N -1 0 128.171 1.529 50 30 in-vitro ADEARM C=C[C@](C)(O)CC/C=C(\C)C(=O)[O-] 39116923 166222068 /nfs/dbraw/zinc/22/20/68/166222068.db2.gz SSKWMOQUUQAJGV-PCGIRMHASA-N -1 0 184.235 1.735 50 30 biogenic ADEARM CC(=N\O)/C(=N\[O-])c1cccs1 18202457 166230459 /nfs/dbraw/zinc/23/04/59/166230459.db2.gz FBDNKUAMGBUPNA-OCIXRKKMSA-N -1 0 184.220 1.777 50 30 ADEARM CC(=O)/C(=N\[O-])[C@@H]1[C@@H](CC#N)C1(C)C 11535991 166230574 /nfs/dbraw/zinc/23/05/74/166230574.db2.gz JHPAYJKVOPFBFW-FINVEZQKSA-N -1 0 194.234 1.591 50 30 biogenic ADEARM CC(=O)/C(=N/[O-])c1ccccc1 100102472 166230701 /nfs/dbraw/zinc/23/07/01/166230701.db2.gz YQHWURFNAULYNW-KTKRTIGZSA-N -1 0 163.176 1.454 50 30 ADEARM CC(=N\O)/C(=N\[O-])c1ccc(C)o1 101160774 166231003 /nfs/dbraw/zinc/23/10/03/166231003.db2.gz YSWJWSRKMJDHNQ-OAMUUVBCSA-N -1 0 182.179 1.616 50 30 ADEARM CC(=O)/C(=N\[O-])[C@@H]1[C@H](CC#N)C1(C)C 100748659 166231135 /nfs/dbraw/zinc/23/11/35/166231135.db2.gz JHPAYJKVOPFBFW-YDJLVNIZSA-N -1 0 194.234 1.591 50 30 biogenic ADEARM CC(=O)/C(=N\[O-])[C@H]1[C@@H](CC#N)C1(C)C 11535992 166231452 /nfs/dbraw/zinc/23/14/52/166231452.db2.gz JHPAYJKVOPFBFW-JNUJICMOSA-N -1 0 194.234 1.591 50 30 biogenic ADEARM CC(=O)/C(=N\[O-])[C@H]1[C@H](CC#N)C1(C)C 100748661 166231566 /nfs/dbraw/zinc/23/15/66/166231566.db2.gz JHPAYJKVOPFBFW-SIDMXRMDSA-N -1 0 194.234 1.591 50 30 biogenic ADEARM CC(=O)/C(=N/[O-])C(=O)c1ccccc1 100068306 166231638 /nfs/dbraw/zinc/23/16/38/166231638.db2.gz JVPIIQSFMRUIAP-LUAWRHEFSA-N -1 0 191.186 1.289 50 30 ADEARM CC(=O)/C(=N\[O-])C(=O)c1ccccc1 12410559 166231779 /nfs/dbraw/zinc/23/17/79/166231779.db2.gz JVPIIQSFMRUIAP-PKNBQFBNSA-N -1 0 191.186 1.289 50 30 ADEARM CC(=O)/C(=N\[O-])c1ccccc1 17289024 166231803 /nfs/dbraw/zinc/23/18/03/166231803.db2.gz YQHWURFNAULYNW-MDZDMXLPSA-N -1 0 163.176 1.454 50 30 ADEARM CC([O-])=C1C(=O)c2ccccc2C1=O 100709913 166237157 /nfs/dbraw/zinc/23/71/57/166237157.db2.gz KORQFSMIUXHWJX-UHFFFAOYSA-N -1 0 188.182 1.741 50 30 ADEARM CC(=O)C=C([O-])c1ccc(C#N)cc1 101835529 166239092 /nfs/dbraw/zinc/23/90/92/166239092.db2.gz XPPYFHIHQNTNHM-UHFFFAOYSA-N -1 0 187.198 1.720 50 30 in-vitro ADEARM CC(=O)N1C/C(=N\[O-])c2ccccc21 72433994 166258136 /nfs/dbraw/zinc/25/81/36/166258136.db2.gz YRIHLUFLWVWVSO-PKNBQFBNSA-N -1 0 190.202 1.231 50 30 ADEARM CC(=O)c1sc([O-])c(C#N)c1C 4205824 166335347 /nfs/dbraw/zinc/33/53/47/166335347.db2.gz ZGOZJDITBOCFPV-UHFFFAOYSA-N -1 0 181.216 1.836 50 30 ADEARM CC(C)(C#N)CC(=O)[O-] 82707836 166338905 /nfs/dbraw/zinc/33/89/05/166338905.db2.gz FXIFRFRKBIJVGN-UHFFFAOYSA-N -1 0 127.143 1.011 50 30 in-vitro ADEARM CC(C)(C#N)c1nc(C(=O)[O-])cs1 96033036 166340445 /nfs/dbraw/zinc/34/04/45/166340445.db2.gz FDMYCNXTKXGUTG-UHFFFAOYSA-N -1 0 196.231 1.642 50 30 ADEARM CC(C)(C(=O)[O-])c1ccc(C#N)cc1 145688937 166340990 /nfs/dbraw/zinc/34/09/90/166340990.db2.gz FZGGHYKAYNGJJB-UHFFFAOYSA-N -1 0 189.214 1.920 50 30 in-vitro ADEARM CC(C)(C(=O)[O-])c1cccc(C#N)c1 52233109 166342251 /nfs/dbraw/zinc/34/22/51/166342251.db2.gz RPYGNUJSGOMETM-UHFFFAOYSA-N -1 0 189.214 1.920 50 30 in-vitro ADEARM CC(C)(C)/C(Cn1cccn1)=N\O 100801393 166343601 /nfs/dbraw/zinc/34/36/01/166343601.db2.gz BWXVWKXPUPYLTK-FLIBITNWSA-N -1 0 181.239 1.759 50 30 ADEARM CC(C)(C)/C(Cn1cccn1)=N/O 12341796 166343884 /nfs/dbraw/zinc/34/38/84/166343884.db2.gz BWXVWKXPUPYLTK-DHZHZOJOSA-N -1 0 181.239 1.759 50 30 ADEARM CC(C)(CCC#N)C(=O)[O-] 1688221 166391947 /nfs/dbraw/zinc/39/19/47/166391947.db2.gz PLIILVMAUXTNHO-UHFFFAOYSA-N -1 0 141.170 1.401 50 30 ADEARM CC(C)(CC#N)C(=O)[O-] 49804405 166392525 /nfs/dbraw/zinc/39/25/25/166392525.db2.gz LKAPYWBIDUNHLL-UHFFFAOYSA-N -1 0 127.143 1.011 50 30 ADEARM CC(C)(O)C#Cc1ccc(C(=O)[O-])o1 19088521 166407372 /nfs/dbraw/zinc/40/73/72/166407372.db2.gz CIYFOZXWJAHTCN-UHFFFAOYSA-N -1 0 194.186 1.100 50 30 ADEARM CC1(C)C[C@@]1(C#N)C(=O)[O-] 145099926 166686694 /nfs/dbraw/zinc/68/66/94/166686694.db2.gz JASPGQAZRAUKQJ-SSDOTTSWSA-N -1 0 139.154 1.011 50 30 ADEARM CC1CC(C#N)(C(=O)[O-])C1 70068610 166742324 /nfs/dbraw/zinc/74/23/24/166742324.db2.gz HTWFQSVKVYTKCL-UHFFFAOYSA-N -1 0 139.154 1.011 50 30 in-vitro ADEARM CCC(C#N)(CC)C(=O)[O-] 39234907 166779861 /nfs/dbraw/zinc/77/98/61/166779861.db2.gz UXZGCSZDLSBANM-UHFFFAOYSA-N -1 0 141.170 1.401 50 30 ADEARM CCCC/C(=N\O)C(=O)[O-] 4684313 166836838 /nfs/dbraw/zinc/83/68/38/166836838.db2.gz YNHDBHLHJZFURN-FNORWQNLSA-N -1 0 145.158 1.091 50 30 ADEARM CCCn1c([O-])cc(C)c(C#N)c1=O 2482152 167119324 /nfs/dbraw/zinc/11/93/24/167119324.db2.gz HYCARMRJXWGSON-UHFFFAOYSA-N -1 0 192.218 1.144 50 30 ADEARM CCN(C(=O)/C=N/[O-])c1ccccc1 71773167 167124943 /nfs/dbraw/zinc/12/49/43/167124943.db2.gz CTWMBXRRTWYGHK-DHZHZOJOSA-N -1 0 192.218 1.500 50 30 ADEARM CCNC(=O)/C(=N\[O-])c1ccccc1 12650633 167233696 /nfs/dbraw/zinc/23/36/96/167233696.db2.gz RRHULZISVJZEPF-XFXZXTDPSA-N -1 0 192.218 1.001 50 30 ADEARM CCOC(=O)N[C@H](C(=O)[O-])C(C)C 82068165 167315178 /nfs/dbraw/zinc/31/51/78/167315178.db2.gz ZAVWSNSSAROCIB-LURJTMIESA-N -1 0 189.211 1.046 50 30 in-vitro ADEARM CCOC(=O)N[C@@H](C(=O)[O-])C(C)C 82068166 167316314 /nfs/dbraw/zinc/31/63/14/167316314.db2.gz ZAVWSNSSAROCIB-ZCFIWIBFSA-N -1 0 189.211 1.046 50 30 in-vitro ADEARM CCOC(=O)[C@]1(C)C=CC(=O)CC1=O 401634 167365721 /nfs/dbraw/zinc/36/57/21/167365721.db2.gz QVDTYXCLXITUJA-SNVBAGLBSA-N -1 0 196.202 1.137 50 30 ADEARM CCOc1ccc(C#N)cc1C(=O)[O-] 36196780 167413775 /nfs/dbraw/zinc/41/37/75/167413775.db2.gz BCVHINXJPIDGNJ-UHFFFAOYSA-N -1 0 191.186 1.655 50 30 ADEARM CCOc1ccc(O)c(/C=N/[O-])c1 96517723 167418970 /nfs/dbraw/zinc/41/89/70/167418970.db2.gz PHQRLNBWJNAPJN-UXBLZVDNSA-N -1 0 181.191 1.599 50 30 ADEARM CC[C@@](C)(C#N)C(=O)[O-] 75522392 167573867 /nfs/dbraw/zinc/57/38/67/167573867.db2.gz BAURMQOZWYLEGX-LURJTMIESA-N -1 0 127.143 1.011 50 30 in-vitro ADEARM CC[C@H](ON=C(C)C)C(=O)[O-] 4532542 167674200 /nfs/dbraw/zinc/67/42/00/167674200.db2.gz BGKAMYFJKFYFAJ-LURJTMIESA-N -1 0 159.185 1.262 50 30 ADEARM CC[C@](C)(C#N)C(=O)[O-] 38292329 167703469 /nfs/dbraw/zinc/70/34/69/167703469.db2.gz BAURMQOZWYLEGX-ZCFIWIBFSA-N -1 0 127.143 1.011 50 30 in-vitro ADEARM CCc1ccccc1NC(=O)/C=N/[O-] 12416776 167751819 /nfs/dbraw/zinc/75/18/19/167751819.db2.gz NHBQYDKOSSXFOC-YRNVUSSQSA-N -1 0 192.218 1.648 50 30 ADEARM CO/C(=N\[O-])c1cccc([N+](=O)[O-])c1 12631988 168073548 /nfs/dbraw/zinc/07/35/48/168073548.db2.gz XFAUFGPUALGSHY-HJWRWDBZSA-N -1 0 196.162 1.377 50 30 ADEARM CO/C(=N\[O-])c1ccc([N+](=O)[O-])cc1 4681247 168074393 /nfs/dbraw/zinc/07/43/93/168074393.db2.gz WSGDREMOUFKDEJ-HJWRWDBZSA-N -1 0 196.162 1.377 50 30 ADEARM CO/N=C/c1ccc(C(=O)[O-])cc1 2643726 168074776 /nfs/dbraw/zinc/07/47/76/168074776.db2.gz GOJYSIUTEMBHIG-UXBLZVDNSA-N -1 0 179.175 1.365 50 30 in-vitro ADEARM CO/C=N/C(=O)c1ccccc1[O-] 95917759 168074867 /nfs/dbraw/zinc/07/48/67/168074867.db2.gz PZHHJDXZNQZUSW-UXBLZVDNSA-N -1 0 179.175 1.207 50 30 in-vitro ADEARM COC(=O)/C(=N\[O-])c1ccccc1 33957324 168077018 /nfs/dbraw/zinc/07/70/18/168077018.db2.gz LKVXRLSGZJUHDZ-NTMALXAHSA-N -1 0 179.175 1.038 50 30 ADEARM COC(=O)c1ccc([O-])c(C#N)c1 36420042 168132353 /nfs/dbraw/zinc/13/23/53/168132353.db2.gz AHPCEMBOTQXADD-UHFFFAOYSA-N -1 0 177.159 1.050 50 30 in-vitro ADEARM COc1cc(C#N)cc([N+](=O)[O-])c1[O-] 78496429 168226390 /nfs/dbraw/zinc/22/63/90/168226390.db2.gz GGHLLYMATFMQFI-UHFFFAOYSA-N -1 0 194.146 1.181 50 30 ADEARM COc1cc(/C=N/[O-])cc2ncoc12 78496469 168226680 /nfs/dbraw/zinc/22/66/80/168226680.db2.gz VRXLCPXVZFSVGL-NYYWCZLTSA-N -1 0 192.174 1.645 50 30 ADEARM COc1cc(C#N)cc(C(=O)[O-])c1 38760695 168226917 /nfs/dbraw/zinc/22/69/17/168226917.db2.gz AVHOYXTVEGMNSG-UHFFFAOYSA-N -1 0 177.159 1.265 50 30 in-vitro ADEARM COc1cc(C#N)cc(Cl)c1[O-] 995872 168227429 /nfs/dbraw/zinc/22/74/29/168227429.db2.gz GQXBIXKRMCRSCG-UHFFFAOYSA-N -1 0 183.594 1.926 50 30 ADEARM COc1cc(C#N)ccc1C(=O)[O-] 34491523 168227937 /nfs/dbraw/zinc/22/79/37/168227937.db2.gz ZMYZUBQHLGJMDS-UHFFFAOYSA-N -1 0 177.159 1.265 50 30 in-vitro ADEARM COc1cc(C(=O)[O-])ccc1C#N 117014041 168229062 /nfs/dbraw/zinc/22/90/62/168229062.db2.gz MBHJRZMASFIJBE-UHFFFAOYSA-N -1 0 177.159 1.265 50 30 in-vitro ADEARM COc1ccc(C#N)c(C(=O)[O-])c1 150627 168243882 /nfs/dbraw/zinc/24/38/82/168243882.db2.gz GIVYSLAWUDQJKC-UHFFFAOYSA-N -1 0 177.159 1.265 50 30 in-vitro ADEARM COc1ccc(C#N)cc1C(=O)[O-] 36196640 168244082 /nfs/dbraw/zinc/24/40/82/168244082.db2.gz YZBRQGBGYGMYEO-UHFFFAOYSA-N -1 0 177.159 1.265 50 30 in-vitro ADEARM COc1ccc(/C=N/[O-])cc1[N+](=O)[O-] 100287978 168244106 /nfs/dbraw/zinc/24/41/06/168244106.db2.gz UAVHTZWATVEMSZ-WEVVVXLNSA-N -1 0 196.162 1.412 50 30 ADEARM COc1ccc(C#CC(=O)[O-])cc1 237930 168244187 /nfs/dbraw/zinc/24/41/87/168244187.db2.gz AYEMXGNOKZRIOC-UHFFFAOYSA-N -1 0 176.171 1.131 50 30 biogenic,in-vitro ADEARM COc1ccc(C([O-])=CC=O)cc1 100487759 168244528 /nfs/dbraw/zinc/24/45/28/168244528.db2.gz RERQKFGKHQZDHH-VOTSOKGWSA-N -1 0 178.187 1.950 50 30 in-vitro ADEARM COc1ccc(C([O-])=C[N+](=O)[O-])cc1 100023551 168244620 /nfs/dbraw/zinc/24/46/20/168244620.db2.gz KOQPBLSLOXRDCQ-UHFFFAOYSA-N -1 0 195.174 1.155 50 30 ADEARM COc1ccc(C([O-])=CC=O)cc1F 101837484 168244870 /nfs/dbraw/zinc/24/48/70/168244870.db2.gz UQXRVWQUBAUAMA-UHFFFAOYSA-N -1 0 196.177 1.606 50 30 ADEARM COc1ccc(C(=O)/C=N/[O-])cc1 16981642 168244886 /nfs/dbraw/zinc/24/48/86/168244886.db2.gz LANIGOHQUOHJPR-UXBLZVDNSA-N -1 0 179.175 1.338 50 30 ADEARM COc1ccc(/C=N\[O-])cc1[N+](=O)[O-] 190372 168245018 /nfs/dbraw/zinc/24/50/18/168245018.db2.gz UAVHTZWATVEMSZ-UITAMQMPSA-N -1 0 196.162 1.412 50 30 ADEARM COc1ccc(C(=O)[O-])cc1C#N 36196496 168245716 /nfs/dbraw/zinc/24/57/16/168245716.db2.gz OTZHDJMZVQTSBJ-UHFFFAOYSA-N -1 0 177.159 1.265 50 30 in-vitro ADEARM COc1ccc(CC(=O)[O-])c(C#N)c1 98181712 168249683 /nfs/dbraw/zinc/24/96/83/168249683.db2.gz JVYVOEJCUPVLEQ-UHFFFAOYSA-N -1 0 191.186 1.194 50 30 ADEARM COc1ccc(NC(=O)C=N[O-])cc1 254765413 168254690 /nfs/dbraw/zinc/25/46/90/168254690.db2.gz MDEHFNBKDPLEEJ-UHFFFAOYSA-N -1 0 194.190 1.094 50 30 ADEARM COc1ccc(NC(=O)/C=N/[O-])cc1 13118529 168254742 /nfs/dbraw/zinc/25/47/42/168254742.db2.gz MDEHFNBKDPLEEJ-UXBLZVDNSA-N -1 0 194.190 1.094 50 30 in-vitro ADEARM COc1ccc(NC(=O)/C=N\[O-])cc1 100362291 168254981 /nfs/dbraw/zinc/25/49/81/168254981.db2.gz MDEHFNBKDPLEEJ-POHAHGRESA-N -1 0 194.190 1.094 50 30 ADEARM COc1ccc2c(c1)/C(=N\[O-])CCO2 41206143 168261016 /nfs/dbraw/zinc/26/10/16/168261016.db2.gz KOFJBEHYDWRMNH-LUAWRHEFSA-N -1 0 193.202 1.656 50 30 ADEARM COc1ccc2c(c1)C(=N[O-])CCO2 242547628 168262404 /nfs/dbraw/zinc/26/24/04/168262404.db2.gz KOFJBEHYDWRMNH-UHFFFAOYSA-N -1 0 193.202 1.656 50 30 ADEARM COc1cccc(C#CC(=O)[O-])c1 1600347 168267527 /nfs/dbraw/zinc/26/75/27/168267527.db2.gz DUFBXNPPDCQFCD-UHFFFAOYSA-N -1 0 176.171 1.131 50 30 ADEARM COc1cccc(/C=N\[O-])c1OC 12416438 168267549 /nfs/dbraw/zinc/26/75/49/168267549.db2.gz GKAIQNACVNFHCU-POHAHGRESA-N -1 0 181.191 1.512 50 30 ADEARM COc1cccc(/C=N/[O-])c1O 85205427 168267565 /nfs/dbraw/zinc/26/75/65/168267565.db2.gz GJDGYWVSQUBDDP-WEVVVXLNSA-N -1 0 167.164 1.209 50 30 ADEARM COc1cccc(/C=N/[O-])c1OC 100028452 168268350 /nfs/dbraw/zinc/26/83/50/168268350.db2.gz GKAIQNACVNFHCU-UXBLZVDNSA-N -1 0 181.191 1.512 50 30 in-vitro ADEARM COc1cccc(NC(=O)/C=N/[O-])c1 17325598 168269326 /nfs/dbraw/zinc/26/93/26/168269326.db2.gz FVZBWVYCQZIHAD-UXBLZVDNSA-N -1 0 194.190 1.094 50 30 ADEARM COc1cccc(OC)c1/C=N/[O-] 2583738 168271361 /nfs/dbraw/zinc/27/13/61/168271361.db2.gz PFOQWBDLQYJOHM-UXBLZVDNSA-N -1 0 181.191 1.512 50 30 in-vitro ADEARM CSC(=S)[N-]C#N 12405130 168296574 /nfs/dbraw/zinc/29/65/74/168296574.db2.gz XUJMGHMVQFIWTB-UHFFFAOYSA-N -1 0 132.213 1.116 50 30 ADEARM CSc1s[n-]c(=O)c1C#N 5729887 168317619 /nfs/dbraw/zinc/31/76/19/168317619.db2.gz DMKPBSKKJZGMPL-UHFFFAOYSA-N -1 0 172.234 1.442 50 30 ADEARM C[C@@H](NC(=O)c1ccccc1)C(=O)[O-] 82068115 168318691 /nfs/dbraw/zinc/31/86/91/168318691.db2.gz UAQVHNZEONHPQG-SSDOTTSWSA-N -1 0 193.202 1.464 50 30 biogenic,in-vivo ADEARM C[C@@H](C#N)Nc1ccccc1C(=O)[O-] 39083593 168324070 /nfs/dbraw/zinc/32/40/70/168324070.db2.gz FOQDXYNJJGJFPS-ZETCQYMHSA-N -1 0 190.202 1.709 50 30 ADEARM C[C@@H](C(=O)[O-])n1cnc2ccccc21 6260197 168327847 /nfs/dbraw/zinc/32/78/47/168327847.db2.gz KPWHLUYPAQJXFJ-ZETCQYMHSA-O -1 0 191.210 1.101 50 30 ADEARM C[C@@H](C(=O)[O-])c1ccc(C#N)cc1 98086115 168328297 /nfs/dbraw/zinc/32/82/97/168328297.db2.gz YSVNGBYVEJEXGO-SSDOTTSWSA-N -1 0 175.187 1.746 50 30 ADEARM C[C@@H](C(=O)[O-])c1cccc(C#N)c1 52233094 168329413 /nfs/dbraw/zinc/32/94/13/168329413.db2.gz ZDFFEXKTLFPELQ-SSDOTTSWSA-N -1 0 175.187 1.746 50 30 in-vitro ADEARM C[C@@H](Cc1ccc(C#N)cc1)C(=O)[O-] 62711256 168352804 /nfs/dbraw/zinc/35/28/04/168352804.db2.gz PODRKIBRUMPBFE-QMMMGPOBSA-N -1 0 189.214 1.821 50 30 ADEARM C[C@@H](NO)/C(=N\[O-])c1cccs1 15919650 168382806 /nfs/dbraw/zinc/38/28/06/168382806.db2.gz YRMIAEIJPCKYMA-ALZCSNLESA-N -1 0 186.236 1.294 50 30 ADEARM C[C@@H](NO)/C(=N/[O-])c1cccs1 100314646 168384728 /nfs/dbraw/zinc/38/47/28/168384728.db2.gz YRMIAEIJPCKYMA-MQMLQLMOSA-N -1 0 186.236 1.294 50 30 ADEARM C[C@@H](Oc1cccc(C#N)c1)C(=O)[O-] 19274082 168403294 /nfs/dbraw/zinc/40/32/94/168403294.db2.gz ZFWVOQTUWNNAIQ-SSDOTTSWSA-N -1 0 191.186 1.410 50 30 in-vitro ADEARM C[C@@]12CC=CC[C@H]1C([O-])=CC(=O)C2=O 3132168 168504498 /nfs/dbraw/zinc/50/44/98/168504498.db2.gz WHKVSXHSMLCVHY-WRWORJQWSA-N -1 0 192.214 1.553 50 30 ADEARM C[C@H](Oc1ccc(C#N)cc1)C(=O)[O-] 4200451 168587839 /nfs/dbraw/zinc/58/78/39/168587839.db2.gz KXNITAHHTSHYPY-ZETCQYMHSA-N -1 0 191.186 1.410 50 30 in-vitro ADEARM Cc1c(C#N)cccc1C(=O)[O-] 96868746 168705017 /nfs/dbraw/zinc/70/50/17/168705017.db2.gz QPEFUCOMFYTEKE-UHFFFAOYSA-N -1 0 161.160 1.565 50 30 in-vitro ADEARM Cc1cc(C)cc(NC(=O)/C=N/[O-])c1 4218908 168744562 /nfs/dbraw/zinc/74/45/62/168744562.db2.gz XEHVVWZVBJBGMB-IZZDOVSWSA-N -1 0 192.218 1.702 50 30 ADEARM Cc1ccc(C(=O)/C=C\C(=O)[O-])cc1 33285218 168799111 /nfs/dbraw/zinc/79/91/11/168799111.db2.gz VNJMEFZKYZHWEO-SREVYHEPSA-N -1 0 190.198 1.819 50 30 ADEARM Cc1ccc(C([O-])=CC=O)o1 100864904 168799229 /nfs/dbraw/zinc/79/92/29/168799229.db2.gz DOIIUIFNHDSREA-UHFFFAOYSA-N -1 0 152.149 1.360 50 30 ADEARM Cc1ccc(C)c(NC(=O)/C=N/[O-])c1 100491764 168804298 /nfs/dbraw/zinc/80/42/98/168804298.db2.gz KNKJIFOQFOHKRI-IZZDOVSWSA-N -1 0 192.218 1.702 50 30 ADEARM Cc1ccc(F)cc1NC(=O)/C=N/[O-] 39947635 168820440 /nfs/dbraw/zinc/82/04/40/168820440.db2.gz FRHLSDMTCUCUBU-VZUCSPMQSA-N -1 0 196.181 1.533 50 30 in-vitro ADEARM Cc1ccc2c(c1)/C(=N/[O-])CCO2 41125634 168847627 /nfs/dbraw/zinc/84/76/27/168847627.db2.gz SXHWTCXHCVTRTA-PKNBQFBNSA-N -1 0 177.203 1.956 50 30 ADEARM Cc1csc(/C(C#N)=N\[O-])n1 17837217 168918634 /nfs/dbraw/zinc/91/86/34/168918634.db2.gz CHOVGJJHNHSEPT-UITAMQMPSA-N -1 0 167.193 1.153 50 30 ADEARM Cc1[n-]c(=O)c(C#N)c(C)c1[N+](=O)[O-] 8648799 168947082 /nfs/dbraw/zinc/94/70/82/168947082.db2.gz BRVIZBAZAJBTFY-UHFFFAOYSA-N -1 0 193.162 1.184 50 30 ADEARM Cc1oc(C#N)cc1C(=O)[O-] 170618888 169007325 /nfs/dbraw/zinc/00/73/25/169007325.db2.gz NPMCBFHWZXNIBQ-UHFFFAOYSA-N -1 0 151.121 1.158 50 30 ADEARM Cc1sc(C(=O)[O-])c(N)c1C#N 67172618 169015902 /nfs/dbraw/zinc/01/59/02/169015902.db2.gz RMHLRUPWQMJZDQ-UHFFFAOYSA-N -1 0 182.204 1.209 50 30 ADEARM N#CC1CC2(C1)CC(C(=O)[O-])C2 95348414 169093014 /nfs/dbraw/zinc/09/30/14/169093014.db2.gz ADUDROSLTSCLAT-UHFFFAOYSA-N -1 0 165.192 1.401 50 30 in-vitro ADEARM N#CCNc1ccc(C(=O)[O-])cc1 1668605 169097791 /nfs/dbraw/zinc/09/77/91/169097791.db2.gz BYJDWVPJZIZFCW-UHFFFAOYSA-N -1 0 176.175 1.320 50 30 ADEARM N#CCOc1ccccc1C(=O)[O-] 19405119 169097832 /nfs/dbraw/zinc/09/78/32/169097832.db2.gz BGCVCJBIFBISFN-UHFFFAOYSA-N -1 0 177.159 1.287 50 30 ADEARM N#CCOc1ccc(CC(=O)[O-])cc1 19843624 169098870 /nfs/dbraw/zinc/09/88/70/169098870.db2.gz FWQBKIUDDJOIFN-UHFFFAOYSA-N -1 0 191.186 1.216 50 30 in-vitro ADEARM N#CCOc1ccc(C(=O)[O-])cc1 3426869 169098933 /nfs/dbraw/zinc/09/89/33/169098933.db2.gz LSUOCGNVVCKCSP-UHFFFAOYSA-N -1 0 177.159 1.287 50 30 ADEARM N#CCOc1cccc(CC(=O)[O-])c1 42417274 169099598 /nfs/dbraw/zinc/09/95/98/169099598.db2.gz DRXKNPHDLIAUKD-UHFFFAOYSA-N -1 0 191.186 1.216 50 30 in-vitro ADEARM N#CC[C@H](Cc1ccccc1)C(=O)[O-] 137944731 169100011 /nfs/dbraw/zinc/10/00/11/169100011.db2.gz JASCHYSULDWZBI-SNVBAGLBSA-N -1 0 189.214 1.844 50 30 ADEARM N#CC[C@@H](C(=O)[O-])c1ccccc1 38350427 169100546 /nfs/dbraw/zinc/10/05/46/169100546.db2.gz XBZQKMPPVQSLHI-SECBINFHSA-N -1 0 175.187 1.768 50 30 ADEARM N#CC[C@H](C(=O)[O-])c1ccccc1 34499702 169101034 /nfs/dbraw/zinc/10/10/34/169101034.db2.gz XBZQKMPPVQSLHI-VIFPVBQESA-N -1 0 175.187 1.768 50 30 ADEARM N#CC[C@@H](Cc1ccccc1)C(=O)[O-] 137944807 169101072 /nfs/dbraw/zinc/10/10/72/169101072.db2.gz JASCHYSULDWZBI-JTQLQIEISA-N -1 0 189.214 1.844 50 30 ADEARM N#CCc1ccc(C(=O)[O-])cc1 1704339 169101632 /nfs/dbraw/zinc/10/16/32/169101632.db2.gz RSGBXCFAYHOKQZ-UHFFFAOYSA-N -1 0 161.160 1.451 50 30 in-vitro ADEARM N#CCc1ccc([O-])c([N+](=O)[O-])c1 34309602 169103408 /nfs/dbraw/zinc/10/34/08/169103408.db2.gz AQYHTKGDJSKVFT-UHFFFAOYSA-N -1 0 178.147 1.366 50 30 ADEARM N#CCc1ccc(OCC(=O)[O-])cc1 21969285 169103430 /nfs/dbraw/zinc/10/34/30/169103430.db2.gz YMTHHVYLFBCCKS-UHFFFAOYSA-N -1 0 191.186 1.216 50 30 in-vitro ADEARM N#CCc1ccccc1C(=O)[O-] 1301233 169103699 /nfs/dbraw/zinc/10/36/99/169103699.db2.gz AGXBHBJDSLZGAP-UHFFFAOYSA-N -1 0 161.160 1.451 50 30 in-vitro ADEARM N#CCc1cccc(C(=O)[O-])c1 8729744 169104094 /nfs/dbraw/zinc/10/40/94/169104094.db2.gz DATIHVJZEPOWPT-UHFFFAOYSA-N -1 0 161.160 1.451 50 30 in-vitro ADEARM N#CCc1ccccc1CC(=O)[O-] 95218268 169104329 /nfs/dbraw/zinc/10/43/29/169104329.db2.gz UKCCBEOBXVCQOH-UHFFFAOYSA-N -1 0 175.187 1.380 50 30 in-vitro ADEARM N#C[C@H](CC(=O)[O-])c1ccncc1 58518907 169109731 /nfs/dbraw/zinc/10/97/31/169109731.db2.gz FHKHONVJCCFICQ-QMMMGPOBSA-N -1 0 176.175 1.163 50 30 ADEARM N#C[C@H](CCc1ccccc1)C(=O)[O-] 98095410 169109920 /nfs/dbraw/zinc/10/99/20/169109920.db2.gz JBNCQAQVZSAICK-JTQLQIEISA-N -1 0 189.214 1.844 50 30 in-vitro ADEARM N#C[C@@]1(C(=O)[O-])CC12CCCC2 72406693 169109995 /nfs/dbraw/zinc/10/99/95/169109995.db2.gz QQMRXHDDFHMLCE-SECBINFHSA-N -1 0 165.192 1.545 50 30 ADEARM N#C[C@H](CC(=O)[O-])c1ccccc1 5901573 169110020 /nfs/dbraw/zinc/11/00/20/169110020.db2.gz GMPNSKPTQXVWAF-VIFPVBQESA-N -1 0 175.187 1.768 50 30 in-vitro ADEARM N#C[C@H](CC(=O)[O-])c1ccc(F)cc1 57488729 169110173 /nfs/dbraw/zinc/11/01/73/169110173.db2.gz BFFZURZUOXFHDJ-QMMMGPOBSA-N -1 0 193.177 1.908 50 30 in-vitro ADEARM N#C[C@H](Cc1ccccc1F)C(=O)[O-] 16697641 169111050 /nfs/dbraw/zinc/11/10/50/169111050.db2.gz RUWFZSIJRKSEKF-QMMMGPOBSA-N -1 0 193.177 1.593 50 30 in-vitro ADEARM N#C[C@H](Cc1ccc(F)cc1)C(=O)[O-] 16697638 169111105 /nfs/dbraw/zinc/11/11/05/169111105.db2.gz RUBULQHWAXSBOK-QMMMGPOBSA-N -1 0 193.177 1.593 50 30 in-vitro ADEARM N#C[C@H](Cc1ccc(O)cc1)C(=O)[O-] 19730264 169111129 /nfs/dbraw/zinc/11/11/29/169111129.db2.gz LGFZBEPKZGLLAC-QMMMGPOBSA-N -1 0 191.186 1.159 50 30 in-vitro ADEARM N#C[C@H](Cc1ccccc1)C(=O)[O-] 134083 169111154 /nfs/dbraw/zinc/11/11/54/169111154.db2.gz VKFDROJPHCZDTC-VIFPVBQESA-N -1 0 175.187 1.453 50 30 in-vitro ADEARM N#Cc1ccc(-c2cccnc2)[n-]c1=O 30822740 169111714 /nfs/dbraw/zinc/11/17/14/169111714.db2.gz AIQNTPHAHIXCJG-MRVPVSSYSA-N -1 0 197.197 1.107 50 30 ADEARM N#Cc1[n-]c(=O)ccc1Br 98179776 169113588 /nfs/dbraw/zinc/11/35/88/169113588.db2.gz KWQPGYCCQXLCIZ-UHFFFAOYSA-N -1 0 199.007 1.009 50 30 in-vitro ADEARM N#C[C@]1(C(=O)[O-])CC12CCCC2 72406694 169113869 /nfs/dbraw/zinc/11/38/69/169113869.db2.gz QQMRXHDDFHMLCE-VIFPVBQESA-N -1 0 165.192 1.545 50 30 ADEARM N#Cc1c(C(=O)[O-])[nH]c2ccccc12 82392414 169114064 /nfs/dbraw/zinc/11/40/64/169114064.db2.gz REWOVIRPQVDGPH-UHFFFAOYSA-N -1 0 186.170 1.738 50 30 in-vitro ADEARM N#Cc1c(C(=O)[O-])cccc1[N+](=O)[O-] 85210608 169114386 /nfs/dbraw/zinc/11/43/86/169114386.db2.gz DFPVVWZPOOLICC-UHFFFAOYSA-N -1 0 192.130 1.165 50 30 ADEARM N#Cc1c2c(c[n-]c1=O)C(=O)CCC2 72416518 169114761 /nfs/dbraw/zinc/11/47/61/169114761.db2.gz UWKBETKFDVPXOQ-UHFFFAOYSA-N -1 0 188.186 1.178 50 30 in-vitro ADEARM N#Cc1c[n-]c2ccc(F)cc2c1=O 19513523 169114769 /nfs/dbraw/zinc/11/47/69/169114769.db2.gz BHNUHFWMNOYIAE-UHFFFAOYSA-N -1 0 188.161 1.539 50 30 ADEARM N#Cc1cc(C(F)(F)F)c[n-]c1=O 34382039 169114847 /nfs/dbraw/zinc/11/48/47/169114847.db2.gz CLWJQHAEFHSMBM-UHFFFAOYSA-N -1 0 188.108 1.678 50 30 in-vitro ADEARM N#Cc1cc(C(=O)[O-])cc2[nH]ccc12 96306891 169115003 /nfs/dbraw/zinc/11/50/03/169115003.db2.gz UEYYLWAXGUNAKY-UHFFFAOYSA-N -1 0 186.170 1.738 50 30 in-vitro ADEARM N#Cc1c[nH]c2ccc(C(=O)[O-])cc12 26895403 169115029 /nfs/dbraw/zinc/11/50/29/169115029.db2.gz LISOQAPDNRYDND-UHFFFAOYSA-N -1 0 186.170 1.738 50 30 in-vitro ADEARM N#Cc1c[nH]c2cc(C(=O)[O-])ccc12 91692411 169115131 /nfs/dbraw/zinc/11/51/31/169115131.db2.gz RBPLZJUCUDLJMX-UHFFFAOYSA-N -1 0 186.170 1.738 50 30 in-vitro ADEARM N#Cc1cc(C(=O)[O-])cnc1Cl 40450100 169115220 /nfs/dbraw/zinc/11/52/20/169115220.db2.gz CLVFAWOSLIAOQG-UHFFFAOYSA-N -1 0 182.566 1.305 50 30 in-vitro ADEARM N#Cc1cc(C#N)cc(C(=O)[O-])c1 95764049 169115224 /nfs/dbraw/zinc/11/52/24/169115224.db2.gz PSGADGLETMZWOY-UHFFFAOYSA-N -1 0 172.143 1.128 50 30 ADEARM N#Cc1cc(C=O)ccc1[O-] 39061652 169115267 /nfs/dbraw/zinc/11/52/67/169115267.db2.gz PWQHSYDCGDVARU-UHFFFAOYSA-N -1 0 147.133 1.076 50 30 in-vitro ADEARM N#Cc1c(S)[n-]sc1=S 5828094 169115611 /nfs/dbraw/zinc/11/56/11/169115611.db2.gz LTQJEHXKCKJJSU-UHFFFAOYSA-N -1 0 174.275 1.592 50 30 ADEARM N#Cc1cc(C(=O)[O-])ccc1Cl 75847061 169115650 /nfs/dbraw/zinc/11/56/50/169115650.db2.gz FYNLALHBLSJPBQ-UHFFFAOYSA-N -1 0 181.578 1.910 50 30 in-vitro ADEARM N#Cc1cc(Br)c[n-]c1=O 12471472 169115737 /nfs/dbraw/zinc/11/57/37/169115737.db2.gz SWTLLSLCDHXNIU-UHFFFAOYSA-N -1 0 199.007 1.009 50 30 in-vitro ADEARM N#Cc1cc(C(=O)[O-])cs1 82407494 169115743 /nfs/dbraw/zinc/11/57/43/169115743.db2.gz PVVSPMNBTVRMFC-UHFFFAOYSA-N -1 0 153.162 1.318 50 30 ADEARM N#Cc1cc(-c2ccccc2)c[n-]c1=O 8670324 169115813 /nfs/dbraw/zinc/11/58/13/169115813.db2.gz PPAIIRSMKNKVOH-UHFFFAOYSA-N -1 0 196.209 1.914 50 30 ADEARM N#Cc1c[nH]c2cccc(C(=O)[O-])c12 26895400 169115964 /nfs/dbraw/zinc/11/59/64/169115964.db2.gz PWVNJBVXUPJABL-UHFFFAOYSA-N -1 0 186.170 1.738 50 30 ADEARM N#Cc1c[nH]c2c(C(=O)[O-])cccc12 89204110 169116023 /nfs/dbraw/zinc/11/60/23/169116023.db2.gz FDASYGXNFLWEMM-UHFFFAOYSA-N -1 0 186.170 1.738 50 30 in-vitro ADEARM N#Cc1cc(C(=O)[O-])ccc1F 2243241 169116083 /nfs/dbraw/zinc/11/60/83/169116083.db2.gz JMHGATOBRPWPBZ-UHFFFAOYSA-N -1 0 165.123 1.396 50 30 in-vitro ADEARM N#Cc1cc(F)c([O-])cc1F 39125668 169116396 /nfs/dbraw/zinc/11/63/96/169116396.db2.gz JUMIREAGYDSCKO-UHFFFAOYSA-N -1 0 155.103 1.542 50 30 in-vitro ADEARM N#Cc1cc(F)c(F)cc1[O-] 12359158 169116520 /nfs/dbraw/zinc/11/65/20/169116520.db2.gz ROLMZTIHUMKEAI-UHFFFAOYSA-N -1 0 155.103 1.542 50 30 in-vitro ADEARM N#Cc1cc(F)c([O-])c(F)c1 22001768 169116688 /nfs/dbraw/zinc/11/66/88/169116688.db2.gz XZNZJDPPWWFJAL-UHFFFAOYSA-N -1 0 155.103 1.542 50 30 in-vitro ADEARM N#Cc1cc(F)cc(C(=O)[O-])c1 2547829 169116867 /nfs/dbraw/zinc/11/68/67/169116867.db2.gz HADZSOZVTCEMNP-UHFFFAOYSA-N -1 0 165.123 1.396 50 30 ADEARM N#Cc1cc(Cl)c(C2CC2)[n-]c1=O 29753794 169117002 /nfs/dbraw/zinc/11/70/02/169117002.db2.gz IJYDXVGPMQNYGX-UHFFFAOYSA-N -1 0 194.621 1.777 50 30 ADEARM N#Cc1cc(CC(=O)[O-])ccc1F 2243246 169117039 /nfs/dbraw/zinc/11/70/39/169117039.db2.gz DOBONCGSXZWPIJ-UHFFFAOYSA-N -1 0 179.150 1.324 50 30 in-vitro ADEARM N#Cc1cc(CC(=O)[O-])ccc1Cl 238691119 169117158 /nfs/dbraw/zinc/11/71/58/169117158.db2.gz WARZDAABAXIDBD-UHFFFAOYSA-N -1 0 195.605 1.839 50 30 in-vitro ADEARM N#Cc1cc(F)cc(F)c1[O-] 16158096 169117184 /nfs/dbraw/zinc/11/71/84/169117184.db2.gz QSUYDDDUPBMYHN-UHFFFAOYSA-N -1 0 155.103 1.542 50 30 in-vitro ADEARM N#Cc1cc(F)ccc1C(=O)[O-] 47212327 169117199 /nfs/dbraw/zinc/11/71/99/169117199.db2.gz SVBQRUGIKCKEQZ-UHFFFAOYSA-N -1 0 165.123 1.396 50 30 in-vitro ADEARM N#Cc1cc(F)c([O-])c([N+](=O)[O-])c1 91297111 169117214 /nfs/dbraw/zinc/11/72/14/169117214.db2.gz DHCNHIHWYZUWQE-UHFFFAOYSA-N -1 0 182.110 1.311 50 30 ADEARM N#Cc1cc(Cl)cc(C(=O)[O-])c1 35322937 169117230 /nfs/dbraw/zinc/11/72/30/169117230.db2.gz CAZBPYYWJAVBMY-UHFFFAOYSA-N -1 0 181.578 1.910 50 30 ADEARM N#Cc1cc(F)c(C(=O)[O-])c(F)c1 34781180 169117360 /nfs/dbraw/zinc/11/73/60/169117360.db2.gz QJDLXGDIYHMIDN-UHFFFAOYSA-N -1 0 183.113 1.535 50 30 in-vitro ADEARM N#Cc1cc(Cl)c([O-])cc1O 72219813 169117429 /nfs/dbraw/zinc/11/74/29/169117429.db2.gz BWOMVRQNTHVTHF-UHFFFAOYSA-N -1 0 169.567 1.623 50 30 ADEARM N#Cc1cc(Cl)cnc1C(=O)[O-] 71289178 169117502 /nfs/dbraw/zinc/11/75/02/169117502.db2.gz FIQQYYHLOMZXKH-UHFFFAOYSA-N -1 0 182.566 1.305 50 30 ADEARM N#Cc1cc([N+](=O)[O-])ccc1[O-] 2738988 169117958 /nfs/dbraw/zinc/11/79/58/169117958.db2.gz MPQNPFJBRPRBFF-UHFFFAOYSA-N -1 0 164.120 1.172 50 30 in-vitro ADEARM N#Cc1cc([S@](=O)[O-])ccc1F 95483766 169118239 /nfs/dbraw/zinc/11/82/39/169118239.db2.gz YACJYRIQVNAETI-UHFFFAOYSA-N -1 0 185.179 1.278 50 30 ADEARM N#Cc1cc2c([nH]c1=O)CCCCC2 5728815 169118248 /nfs/dbraw/zinc/11/82/48/169118248.db2.gz YKAQESWMJUYARM-UHFFFAOYSA-N -1 0 188.230 1.515 50 30 in-vitro ADEARM N#Cc1cc([N+](=O)[O-])c([O-])cc1F 97447159 169118258 /nfs/dbraw/zinc/11/82/58/169118258.db2.gz YLRYYSYQJNBSMX-UHFFFAOYSA-N -1 0 182.110 1.311 50 30 in-vitro ADEARM N#Cc1cc2c([nH]c1=O)CCCC2 13597139 169118432 /nfs/dbraw/zinc/11/84/32/169118432.db2.gz JSLZOLIKGOFOOE-UHFFFAOYSA-N -1 0 174.203 1.125 50 30 in-vitro ADEARM N#Cc1cc(O)cc(F)c1 38536986 169118620 /nfs/dbraw/zinc/11/86/20/169118620.db2.gz ATVNHLQIIAOSEM-UHFFFAOYSA-N -1 0 137.113 1.403 50 30 in-vitro ADEARM N#Cc1cc(O)ccc1Cl 63772427 169118632 /nfs/dbraw/zinc/11/86/32/169118632.db2.gz KGPMBYRSXTTZLG-UHFFFAOYSA-N -1 0 153.568 1.917 50 30 in-vitro ADEARM N#Cc1cc([O-])c([N+](=O)[O-])cc1C#N 85284 169118655 /nfs/dbraw/zinc/11/86/55/169118655.db2.gz VIIUZDIIFFGWSI-UHFFFAOYSA-N -1 0 189.130 1.044 50 30 ADEARM N#Cc1cc(O)cc(Cl)c1 36533509 169118779 /nfs/dbraw/zinc/11/87/79/169118779.db2.gz GHYUOOZZOMUNSY-UHFFFAOYSA-N -1 0 153.568 1.917 50 30 in-vitro ADEARM N#Cc1cc(O)ccc1F 32914668 169119045 /nfs/dbraw/zinc/11/90/45/169119045.db2.gz HFLYBTRQFOKYHC-UHFFFAOYSA-N -1 0 137.113 1.403 50 30 in-vitro ADEARM N#Cc1ccc(-c2ccccc2)[n-]c1=O 18088105 169119301 /nfs/dbraw/zinc/11/93/01/169119301.db2.gz KTUZHAVCKLQHCN-UHFFFAOYSA-N -1 0 196.209 1.914 50 30 in-vitro ADEARM N#Cc1ccc(CCCC(=O)[O-])cc1 38892004 169119352 /nfs/dbraw/zinc/11/93/52/169119352.db2.gz WNDUDOVOFJAZMX-UHFFFAOYSA-N -1 0 189.214 1.966 50 30 ADEARM N#Cc1ccc(-c2ccccn2)[n-]c1=O 127997 169119439 /nfs/dbraw/zinc/11/94/39/169119439.db2.gz SYIROVGISVODAH-UHFFFAOYSA-N -1 0 197.197 1.721 50 30 in-vitro ADEARM N#Cc1ccc(C(=O)[O-])cc1 331775 169119480 /nfs/dbraw/zinc/11/94/80/169119480.db2.gz ADCUEPOHPCPMCE-UHFFFAOYSA-N -1 0 147.133 1.256 50 30 in-vitro ADEARM N#Cc1ccc(C(=O)[O-])c(F)c1 2243315 169119481 /nfs/dbraw/zinc/11/94/81/169119481.db2.gz KEJMSTJTAWACNI-UHFFFAOYSA-N -1 0 165.123 1.396 50 30 in-vitro ADEARM N#Cc1ccc(C2CC2)nc1C(=O)[O-] 43827989 169119540 /nfs/dbraw/zinc/11/95/40/169119540.db2.gz NYZGRUMLPUNICU-UHFFFAOYSA-N -1 0 188.186 1.529 50 30 ADEARM N#Cc1ccc(C(=O)[O-])c(F)c1F 91297359 169119584 /nfs/dbraw/zinc/11/95/84/169119584.db2.gz VJAVLRNWDQDQPP-UHFFFAOYSA-N -1 0 183.113 1.535 50 30 ADEARM N#Cc1ccc(C(=O)[O-])cc1Cl 88611796 169119601 /nfs/dbraw/zinc/11/96/01/169119601.db2.gz GGFAMPXDXCRALW-UHFFFAOYSA-N -1 0 181.578 1.910 50 30 in-vitro ADEARM N#Cc1ccc(C(F)(F)C(=O)[O-])cc1 104488629 169119652 /nfs/dbraw/zinc/11/96/52/169119652.db2.gz YNJRLINCQPOYJK-UHFFFAOYSA-N -1 0 197.140 1.735 50 30 in-vitro ADEARM N#Cc1ccc(C(=O)[O-])cc1F 2243228 169119717 /nfs/dbraw/zinc/11/97/17/169119717.db2.gz ZWKNDLMYSLLMRF-UHFFFAOYSA-N -1 0 165.123 1.396 50 30 in-vitro ADEARM N#Cc1ccc(CCC(=O)[O-])cc1 8231195 169119728 /nfs/dbraw/zinc/11/97/28/169119728.db2.gz RHIGOXBTMPLABF-UHFFFAOYSA-N -1 0 175.187 1.575 50 30 in-vitro ADEARM N#Cc1ccc(-c2ccncc2)[n-]c1=O 128004 169119753 /nfs/dbraw/zinc/11/97/53/169119753.db2.gz DQBRKKGTJNHOBR-UHFFFAOYSA-N -1 0 197.197 1.721 50 30 in-vitro ADEARM N#Cc1ccc(/C=C/C(=O)[O-])cc1 152849 169119891 /nfs/dbraw/zinc/11/98/91/169119891.db2.gz USVZQKYCNGNRBV-AATRIKPKSA-N -1 0 173.171 1.656 50 30 ADEARM N#Cc1ccc(C(=O)[O-])c(Cl)c1 1646628 169119914 /nfs/dbraw/zinc/11/99/14/169119914.db2.gz VTROYYKGGOPEPS-UHFFFAOYSA-N -1 0 181.578 1.910 50 30 in-vitro ADEARM N#Cc1ccc(CC(=O)[O-])cc1 1592153 169120006 /nfs/dbraw/zinc/12/00/06/169120006.db2.gz WEBXRQONNWEETE-UHFFFAOYSA-N -1 0 161.160 1.185 50 30 in-vitro ADEARM N#Cc1ccc(C(F)(F)F)[n-]c1=O 16159652 169120010 /nfs/dbraw/zinc/12/00/10/169120010.db2.gz DSSUGBUBVKFSPP-UHFFFAOYSA-N -1 0 188.108 1.678 50 30 in-vitro ADEARM N#Cc1ccc(-c2ccco2)[n-]c1=O 14982528 169120059 /nfs/dbraw/zinc/12/00/59/169120059.db2.gz PQKKNEIVRPZRNA-UHFFFAOYSA-N -1 0 186.170 1.507 50 30 in-vitro ADEARM N#Cc1ccc(C(=O)[O-])cc1[N+](=O)[O-] 75629647 169120367 /nfs/dbraw/zinc/12/03/67/169120367.db2.gz JVPRJKPSKHSUDO-UHFFFAOYSA-N -1 0 192.130 1.165 50 30 in-vitro ADEARM N#Cc1ccc(C2(C(=O)[O-])CC2)cc1 95883891 169120387 /nfs/dbraw/zinc/12/03/87/169120387.db2.gz BWTXRFMQBHLPSR-UHFFFAOYSA-N -1 0 187.198 1.674 50 30 in-vitro ADEARM N#Cc1ccc(C(=O)[O-])nc1Cl 91301708 169120483 /nfs/dbraw/zinc/12/04/83/169120483.db2.gz ROPFRDWKBGCDEZ-UHFFFAOYSA-N -1 0 182.566 1.305 50 30 in-vitro ADEARM N#Cc1ccc(-c2cccnc2)[n-]c1=O 128001 169120544 /nfs/dbraw/zinc/12/05/44/169120544.db2.gz ZLDBKVWPDQMGCQ-UHFFFAOYSA-N -1 0 197.197 1.309 50 30 biogenic ADEARM N#Cc1ccc(C(=O)[O-])s1 15827492 169120552 /nfs/dbraw/zinc/12/05/52/169120552.db2.gz KAPWVQLXFIZKGS-UHFFFAOYSA-N -1 0 153.162 1.318 50 30 in-vitro ADEARM N#Cc1ccc(CC(=O)[O-])cc1Cl 98178831 169120594 /nfs/dbraw/zinc/12/05/94/169120594.db2.gz CINFDMVPHNPKFR-UHFFFAOYSA-N -1 0 195.605 1.839 50 30 ADEARM N#Cc1ccc(C=O)c([O-])c1 84397764 169120635 /nfs/dbraw/zinc/12/06/35/169120635.db2.gz DZETWSGVBUVPMH-UHFFFAOYSA-N -1 0 147.133 1.076 50 30 in-vitro ADEARM N#Cc1ccc(Cl)c(C(=O)[O-])c1 34247027 169120841 /nfs/dbraw/zinc/12/08/41/169120841.db2.gz OZNRJPYVSBAJLX-UHFFFAOYSA-N -1 0 181.578 1.910 50 30 in-vitro ADEARM N#Cc1ccc(F)cc1[O-] 67172332 169120861 /nfs/dbraw/zinc/12/08/61/169120861.db2.gz ZAYFMRICIYQIAP-UHFFFAOYSA-N -1 0 137.113 1.403 50 30 ADEARM N#Cc1ccc(F)cc1C(=O)[O-] 2243224 169121041 /nfs/dbraw/zinc/12/10/41/169121041.db2.gz MUQWLBDSRBARGV-UHFFFAOYSA-N -1 0 165.123 1.396 50 30 in-vitro ADEARM N#Cc1ccc(F)c(F)c1[O-] 2586044 169121404 /nfs/dbraw/zinc/12/14/04/169121404.db2.gz ZQTPRXJPZPHNAJ-UHFFFAOYSA-N -1 0 155.103 1.542 50 30 in-vitro ADEARM N#Cc1ccc(Cl)c([O-])c1 39125556 169121441 /nfs/dbraw/zinc/12/14/41/169121441.db2.gz KRDRCVJCTNBELJ-UHFFFAOYSA-N -1 0 153.568 1.917 50 30 in-vitro ADEARM N#Cc1ccc(F)c(C(=O)[O-])c1 2243225 169121602 /nfs/dbraw/zinc/12/16/02/169121602.db2.gz UQXVUTYCTZULCD-UHFFFAOYSA-N -1 0 165.123 1.396 50 30 in-vitro ADEARM N#Cc1ccc(F)c(C(=O)[O-])c1F 75927053 169121678 /nfs/dbraw/zinc/12/16/78/169121678.db2.gz OJCKPWOBQFQMAA-UHFFFAOYSA-N -1 0 183.113 1.535 50 30 ADEARM N#Cc1ccc(Cl)cc1[O-] 95147723 169121692 /nfs/dbraw/zinc/12/16/92/169121692.db2.gz SMUWKRUWTDAYKS-UHFFFAOYSA-N -1 0 153.568 1.917 50 30 in-vitro ADEARM N#Cc1ccc(F)c([O-])c1 12471672 169121883 /nfs/dbraw/zinc/12/18/83/169121883.db2.gz LKTBMKIXEOGAGF-UHFFFAOYSA-N -1 0 137.113 1.403 50 30 in-vitro ADEARM N#Cc1ccc(NCC(=O)[O-])cc1 332337 169122013 /nfs/dbraw/zinc/12/20/13/169122013.db2.gz KJRQMXRCZULRHF-UHFFFAOYSA-N -1 0 176.175 1.055 50 30 in-vitro ADEARM N#Cc1ccc([O-])c(F)c1F 2562249 169122651 /nfs/dbraw/zinc/12/26/51/169122651.db2.gz UIJJJWADIVZXNT-UHFFFAOYSA-N -1 0 155.103 1.542 50 30 in-vitro ADEARM N#Cc1ccc([O-])c(F)c1 2558778 169122698 /nfs/dbraw/zinc/12/26/98/169122698.db2.gz DPSSSDFTLVUJDH-UHFFFAOYSA-N -1 0 137.113 1.403 50 30 in-vitro ADEARM N#Cc1ccc([O-])c(Cl)c1 2380632 169122766 /nfs/dbraw/zinc/12/27/66/169122766.db2.gz CRYPJUOSZDQWJZ-UHFFFAOYSA-N -1 0 153.568 1.917 50 30 in-vitro ADEARM N#Cc1ccc([O-])c([N+](=O)[O-])c1 1510011 169122827 /nfs/dbraw/zinc/12/28/27/169122827.db2.gz INBLGVOPOSGVTA-UHFFFAOYSA-N -1 0 164.120 1.172 50 30 in-vitro ADEARM N#Cc1ccc([O-])c(C#N)c1 39207487 169122885 /nfs/dbraw/zinc/12/28/85/169122885.db2.gz QESYLFCJDFCRIT-UHFFFAOYSA-N -1 0 144.133 1.136 50 30 ADEARM N#Cc1ccc([O-])cc1F 161696 169122923 /nfs/dbraw/zinc/12/29/23/169122923.db2.gz REIVHYDACHXPNH-UHFFFAOYSA-N -1 0 137.113 1.403 50 30 in-vitro ADEARM N#Cc1ccc([O-])c(C=O)c1 95917760 169122970 /nfs/dbraw/zinc/12/29/70/169122970.db2.gz PHIANFGZFLCRDV-UHFFFAOYSA-N -1 0 147.133 1.076 50 30 in-vitro ADEARM N#Cc1ccc([O-])cc1Cl 389662 169122994 /nfs/dbraw/zinc/12/29/94/169122994.db2.gz BDDVAWDNVWLHDQ-UHFFFAOYSA-N -1 0 153.568 1.917 50 30 ADEARM N#Cc1cccc(CC(=O)[O-])c1 1442925 169123734 /nfs/dbraw/zinc/12/37/34/169123734.db2.gz ZNXMNKGBHYVNNE-UHFFFAOYSA-N -1 0 161.160 1.185 50 30 in-vitro ADEARM N#Cc1cccc(C(=O)[O-])c1Cl 95935156 169123760 /nfs/dbraw/zinc/12/37/60/169123760.db2.gz AHYJLSYGLUYKBZ-UHFFFAOYSA-N -1 0 181.578 1.910 50 30 ADEARM N#Cc1cccc(F)c1[O-] 36533646 169123762 /nfs/dbraw/zinc/12/37/62/169123762.db2.gz IQPPBXPNFCHLER-UHFFFAOYSA-N -1 0 137.113 1.403 50 30 in-vitro ADEARM N#Cc1cccc([C@@H]2C[C@H]2C(=O)[O-])c1 37380737 169123793 /nfs/dbraw/zinc/12/37/93/169123793.db2.gz JEPNFLRZCVLACW-VHSXEESVSA-N -1 0 187.198 1.746 50 30 ADEARM N#Cc1cccc(C(=O)[O-])c1 388362 169123861 /nfs/dbraw/zinc/12/38/61/169123861.db2.gz GYLKKXHEIIFTJH-UHFFFAOYSA-N -1 0 147.133 1.256 50 30 ADEARM N#Cc1cccc(F)c1C(=O)[O-] 16159794 169123911 /nfs/dbraw/zinc/12/39/11/169123911.db2.gz KBJBENDDHRHXIK-UHFFFAOYSA-N -1 0 165.123 1.396 50 30 in-vitro ADEARM N#Cc1cccc(C#N)c1[O-] 39207486 169124224 /nfs/dbraw/zinc/12/42/24/169124224.db2.gz WZAIJYCWGMNGJW-UHFFFAOYSA-N -1 0 144.133 1.136 50 30 ADEARM N#Cc1cccc([O-])c1[N+](=O)[O-] 26422636 169124260 /nfs/dbraw/zinc/12/42/60/169124260.db2.gz JELNXWUZFOQXGZ-UHFFFAOYSA-N -1 0 164.120 1.172 50 30 in-vitro ADEARM N#Cc1cccc(C(F)(F)C(=O)[O-])c1 52232618 169124345 /nfs/dbraw/zinc/12/43/45/169124345.db2.gz KAAGTQJOVCSSQR-UHFFFAOYSA-N -1 0 197.140 1.735 50 30 ADEARM N#Cc1cccc(C=O)c1[O-] 71789994 169124347 /nfs/dbraw/zinc/12/43/47/169124347.db2.gz ZEZNTASFXDNPHK-UHFFFAOYSA-N -1 0 147.133 1.076 50 30 in-vitro ADEARM N#Cc1cccc(/C=C/C(=O)[O-])c1 19262415 169124467 /nfs/dbraw/zinc/12/44/67/169124467.db2.gz WEYFZKRRQZYAJI-SNAWJCMRSA-N -1 0 173.171 1.656 50 30 ADEARM N#Cc1cccc(CCC(=O)[O-])c1 34170981 169124514 /nfs/dbraw/zinc/12/45/14/169124514.db2.gz GZVGDSHPRRFWFQ-UHFFFAOYSA-N -1 0 175.187 1.575 50 30 in-vitro ADEARM N#Cc1cccc(C(=O)[O-])c1F 47212329 169124517 /nfs/dbraw/zinc/12/45/17/169124517.db2.gz MTYFJFMXUMMQDL-UHFFFAOYSA-N -1 0 165.123 1.396 50 30 ADEARM N#Cc1cccc(OCC(=O)[O-])c1 19270353 169124586 /nfs/dbraw/zinc/12/45/86/169124586.db2.gz UXBVJOUILGIGHW-UHFFFAOYSA-N -1 0 177.159 1.022 50 30 in-vitro ADEARM N#Cc1cccc(C2(C(=O)[O-])CC2)c1 82160239 169124598 /nfs/dbraw/zinc/12/45/98/169124598.db2.gz ICGZKUFFMLSNKA-UHFFFAOYSA-N -1 0 187.198 1.674 50 30 ADEARM N#Cc1cccc(NCC(=O)[O-])c1 57332700 169124677 /nfs/dbraw/zinc/12/46/77/169124677.db2.gz ZXEFJAWHZVPDKS-UHFFFAOYSA-N -1 0 176.175 1.055 50 30 in-vitro ADEARM N#Cc1cccc(OCCC(=O)[O-])c1 19265294 169124684 /nfs/dbraw/zinc/12/46/84/169124684.db2.gz VEWGPSODOLQZBX-UHFFFAOYSA-N -1 0 191.186 1.412 50 30 ADEARM N#Cc1cccc(Cl)c1CC(=O)[O-] 204954146 169124831 /nfs/dbraw/zinc/12/48/31/169124831.db2.gz SKPHIYPSRLDDPU-UHFFFAOYSA-N -1 0 195.605 1.839 50 30 ADEARM N#Cc1cccc([O-])c1Cl 39125555 169124862 /nfs/dbraw/zinc/12/48/62/169124862.db2.gz DERLNEQRYBEGFW-UHFFFAOYSA-N -1 0 153.568 1.917 50 30 ADEARM N#Cc1cccc(Cl)c1[O-] 39234030 169125007 /nfs/dbraw/zinc/12/50/07/169125007.db2.gz KAICFSLMBPZUME-UHFFFAOYSA-N -1 0 153.568 1.917 50 30 in-vitro ADEARM N#Cc1cccc([N+](=O)[O-])c1[O-] 2559908 169125354 /nfs/dbraw/zinc/12/53/54/169125354.db2.gz ZUOCMGGILLTISV-UHFFFAOYSA-N -1 0 164.120 1.172 50 30 in-vitro ADEARM N#Cc1cccc2[nH]c(C(=O)[O-])cc12 82392417 169125809 /nfs/dbraw/zinc/12/58/09/169125809.db2.gz AUZXOWJDIYDGJU-UHFFFAOYSA-N -1 0 186.170 1.738 50 30 ADEARM N#Cc1cccc2[nH]cc(C(=O)[O-])c12 75577065 169125813 /nfs/dbraw/zinc/12/58/13/169125813.db2.gz ZQMVSPJYPSBERW-UHFFFAOYSA-N -1 0 186.170 1.738 50 30 in-vitro ADEARM N#Cc1ccccc1/C=C\C(=O)[O-] 17380066 169126114 /nfs/dbraw/zinc/12/61/14/169126114.db2.gz HQVOPXGNHGTKOD-WAYWQWQTSA-N -1 0 173.171 1.656 50 30 ADEARM N#Cc1cccc2c(C(=O)[O-])c[nH]c12 26894685 169126138 /nfs/dbraw/zinc/12/61/38/169126138.db2.gz ZADAEINCNCNJPT-UHFFFAOYSA-N -1 0 186.170 1.738 50 30 ADEARM N#Cc1ccccc1/C=C/C(=O)[O-] 4751963 169126151 /nfs/dbraw/zinc/12/61/51/169126151.db2.gz HQVOPXGNHGTKOD-AATRIKPKSA-N -1 0 173.171 1.656 50 30 biogenic,in-vitro ADEARM N#Cc1cccnc1SCC(=O)[O-] 19511486 169126994 /nfs/dbraw/zinc/12/69/94/169126994.db2.gz FCAQNQNGSPCLRR-UHFFFAOYSA-N -1 0 194.215 1.130 50 30 ADEARM N#Cc1ccnc(SCC(=O)[O-])c1 19518912 169127617 /nfs/dbraw/zinc/12/76/17/169127617.db2.gz GVEGLQTZWPLJJO-UHFFFAOYSA-N -1 0 194.215 1.130 50 30 ADEARM N#Cc1c[n-]c(=O)c(Br)c1 22995838 169128224 /nfs/dbraw/zinc/12/82/24/169128224.db2.gz NCIBXYJEJGGUFF-UHFFFAOYSA-N -1 0 199.007 1.421 50 30 in-vitro ADEARM N#Cc1c[n-]c2ccccc2c1=O 5286525 169129226 /nfs/dbraw/zinc/12/92/26/169129226.db2.gz RBNLMAXLHADNEU-UHFFFAOYSA-N -1 0 170.171 1.812 50 30 in-vitro ADEARM N#Cc1cnc(C(=O)[O-])c(Cl)c1 43827540 169129427 /nfs/dbraw/zinc/12/94/27/169129427.db2.gz NHQRPMDOQOKWPU-UHFFFAOYSA-N -1 0 182.566 1.305 50 30 in-vitro ADEARM N#Cc1ccsc1C(=O)[O-] 36466256 169129513 /nfs/dbraw/zinc/12/95/13/169129513.db2.gz AHKYFPXBUQSQAK-UHFFFAOYSA-N -1 0 153.162 1.318 50 30 in-vitro ADEARM N#Cc1cscc1C(=O)[O-] 39066338 169129856 /nfs/dbraw/zinc/12/98/56/169129856.db2.gz CGTPGBPWMGOBEY-UHFFFAOYSA-N -1 0 153.162 1.318 50 30 in-vitro ADEARM N#Cc1c[n-]n(-c2ccccc2)c1=O 5999805 169129941 /nfs/dbraw/zinc/12/99/41/169129941.db2.gz JCUPRZKQJVRNFA-UHFFFAOYSA-N -1 0 185.186 1.450 50 30 ADEARM N#Cc1csc(C(=O)[O-])c1 2548674 169130073 /nfs/dbraw/zinc/13/00/73/169130073.db2.gz ISGHIGMGRPSNGM-UHFFFAOYSA-N -1 0 153.162 1.318 50 30 in-vitro ADEARM N/C(=N\O)c1c(F)cccc1F 2547181 169132912 /nfs/dbraw/zinc/13/29/12/169132912.db2.gz NIVIFIAMPVFPHJ-UHFFFAOYSA-N -1 0 172.134 1.059 50 30 ADEARM NC(=S)Nc1ccc(C(=O)[O-])cc1 5839907 169132935 /nfs/dbraw/zinc/13/29/35/169132935.db2.gz FOYDMXZTPAEILY-UHFFFAOYSA-N -1 0 196.231 1.261 50 30 in-vitro ADEARM N/C(=N\O)c1cc(F)c(F)cc1F 4287556 169132958 /nfs/dbraw/zinc/13/29/58/169132958.db2.gz JWJFTTGUXZRMMI-UHFFFAOYSA-N -1 0 190.124 1.198 50 30 in-vitro ADEARM N/C(=N\O)c1cc(F)c(F)c(F)c1 6224168 169132973 /nfs/dbraw/zinc/13/29/73/169132973.db2.gz XISYIMDGWUAPEU-UHFFFAOYSA-N -1 0 190.124 1.198 50 30 in-vitro ADEARM NN=C(CCC(=O)[O-])c1ccccc1 4957903 169134006 /nfs/dbraw/zinc/13/40/06/169134006.db2.gz PGFZHLXNJJFRRL-FMIVXFBMSA-N -1 0 192.218 1.214 50 30 ADEARM [O-]/N=C/c1nc2ccccc2o1 4603593 169313733 /nfs/dbraw/zinc/31/37/33/169313733.db2.gz VVTQRZVUIOHZMQ-WEVVVXLNSA-N -1 0 162.148 1.636 50 30 ADEARM [O-]/N=C/c1cc(Cl)ccc1O 100970109 169313771 /nfs/dbraw/zinc/31/37/71/169313771.db2.gz FXAILOLNECSGMI-RUDMXATFSA-N -1 0 171.583 1.854 50 30 ADEARM [O-]/N=C/c1cc(Cl)co1 257173107 169314213 /nfs/dbraw/zinc/31/42/13/169314213.db2.gz CTCLTHLPSFPLCK-FARCUNLSSA-N -1 0 145.545 1.741 50 30 ADEARM [O-]/N=C/c1cc(F)c(F)c(F)c1 62721230 169314242 /nfs/dbraw/zinc/31/42/42/169314242.db2.gz BQJVFOZBRXVAIV-QDEBKDIKSA-N -1 0 175.109 1.912 50 30 ADEARM [O-]/N=C1/CCOc2ccc(F)cc21 41201533 169314325 /nfs/dbraw/zinc/31/43/25/169314325.db2.gz OOCJVKPPHVLPIM-FLIBITNWSA-N -1 0 181.166 1.787 50 30 ADEARM [O-]/N=C/c1cc(F)ccc1O 34120356 169314329 /nfs/dbraw/zinc/31/43/29/169314329.db2.gz LSBFIKDJEJSBIJ-RUDMXATFSA-N -1 0 155.128 1.339 50 30 ADEARM [O-]/N=C1/CCOc2c(F)cccc21 100546969 169314348 /nfs/dbraw/zinc/31/43/48/169314348.db2.gz OFOMMTJRFCSXNT-FLIBITNWSA-N -1 0 181.166 1.787 50 30 ADEARM [O-]/N=C/c1ncccc1C(F)(F)F 252480948 169314358 /nfs/dbraw/zinc/31/43/58/169314358.db2.gz CGVPECRRBNDRGT-UUILKARUSA-N -1 0 190.124 1.909 50 30 ADEARM [O-]/N=C1/CCOc2ccccc21 100237439 169314395 /nfs/dbraw/zinc/31/43/95/169314395.db2.gz LOWLISSVPQGXNV-NTMALXAHSA-N -1 0 163.176 1.647 50 30 ADEARM [O-]/N=C/c1ccc(Cl)o1 12759560 169314485 /nfs/dbraw/zinc/31/44/85/169314485.db2.gz DWNXGCUVZQYERY-XVNBXDOJSA-N -1 0 145.545 1.741 50 30 in-vitro ADEARM [O-]/N=C/c1ccco1 8579610 169314539 /nfs/dbraw/zinc/31/45/39/169314539.db2.gz UYTMLDBQFLIQJA-GQCTYLIASA-N -1 0 111.100 1.088 50 30 in-vitro ADEARM [O-]/N=C/c1cnc(Cl)s1 100326444 169314560 /nfs/dbraw/zinc/31/45/60/169314560.db2.gz XRCSXPRUVFLEDY-FARCUNLSSA-N -1 0 162.601 1.605 50 30 ADEARM [O-]/N=C1\CCOc2ccccc21 6535799 169314873 /nfs/dbraw/zinc/31/48/73/169314873.db2.gz LOWLISSVPQGXNV-CSKARUKUSA-N -1 0 163.176 1.647 50 30 in-vitro ADEARM [O-]/N=C(/C=N\O)c1ccccc1 18062507 169315018 /nfs/dbraw/zinc/31/50/18/169315018.db2.gz MLXJSLOEWNSWKU-PTKGMRGESA-N -1 0 164.164 1.325 50 30 ADEARM [O-]/N=C\c1ccco1 100009862 169315622 /nfs/dbraw/zinc/31/56/22/169315622.db2.gz UYTMLDBQFLIQJA-XQRVVYSFSA-N -1 0 111.100 1.088 50 30 ADEARM O=C(/C=N/[O-])Nc1ccccc1Cl 95920159 169315840 /nfs/dbraw/zinc/31/58/40/169315840.db2.gz VFTUFVGOXLZZPW-BJMVGYQFSA-N -1 0 198.609 1.739 50 30 in-vitro ADEARM O=C(/C=N/[O-])Nc1cccc(F)c1 4218566 169315935 /nfs/dbraw/zinc/31/59/35/169315935.db2.gz RRBDCMDWXUILBY-BJMVGYQFSA-N -1 0 182.154 1.224 50 30 in-vitro ADEARM O=C(/C=N/[O-])Nc1ccc(Cl)cc1 131729 169316114 /nfs/dbraw/zinc/31/61/14/169316114.db2.gz HPTQNIZSFRLFIU-BJMVGYQFSA-N -1 0 198.609 1.739 50 30 ADEARM O=C(/C=N/[O-])Nc1cccc(Cl)c1 22002346 169316120 /nfs/dbraw/zinc/31/61/20/169316120.db2.gz GONPFFPCDZHBNR-BJMVGYQFSA-N -1 0 198.609 1.739 50 30 ADEARM O=C(/C=N/[O-])Nc1ccccc1F 100002590 169316122 /nfs/dbraw/zinc/31/61/22/169316122.db2.gz CTJRKAMDQGMILD-BJMVGYQFSA-N -1 0 182.154 1.224 50 30 ADEARM O=C(/C=N/[O-])Nc1ccc(F)cc1 7991482 169316303 /nfs/dbraw/zinc/31/63/03/169316303.db2.gz DXSBFTGUEOWLSD-BJMVGYQFSA-N -1 0 182.154 1.224 50 30 ADEARM O=C(/C=N/[O-])c1ccccc1 100004181 169316308 /nfs/dbraw/zinc/31/63/08/169316308.db2.gz MLNKXLRYCLKJSS-RMKNXTFCSA-N -1 0 149.149 1.329 50 30 ADEARM O=C(/C=N/[O-])Nc1ccccc1 5933783 169316391 /nfs/dbraw/zinc/31/63/91/169316391.db2.gz UFNDNNCDEFJCHU-RMKNXTFCSA-N -1 0 164.164 1.085 50 30 ADEARM O=C(/C=N/[O-])c1ccc(Cl)cc1 331691 169316645 /nfs/dbraw/zinc/31/66/45/169316645.db2.gz HSTDHICJRITDGJ-BJMVGYQFSA-N -1 0 183.594 1.983 50 30 ADEARM O=C(C=N[O-])Nc1ccccc1 253529449 169317380 /nfs/dbraw/zinc/31/73/80/169317380.db2.gz UFNDNNCDEFJCHU-UHFFFAOYSA-N -1 0 164.164 1.085 50 30 ADEARM O=C(C=N[O-])Nc1ccc(F)cc1 254682243 169317390 /nfs/dbraw/zinc/31/73/90/169317390.db2.gz DXSBFTGUEOWLSD-UHFFFAOYSA-N -1 0 182.154 1.224 50 30 ADEARM O=[N+]([O-])C=C([O-])c1ccc(Cl)cc1 100023635 169322465 /nfs/dbraw/zinc/32/24/65/169322465.db2.gz HBTIYGUWYOHFGD-UHFFFAOYSA-N -1 0 199.593 1.799 50 30 ADEARM O=[N+]([O-])C=C([O-])c1ccccc1 100036108 169322819 /nfs/dbraw/zinc/32/28/19/169322819.db2.gz JTWHVBNYYWFXSI-UHFFFAOYSA-N -1 0 165.148 1.146 50 30 in-vitro ADEARM O=C(NO)c1ccc(Cl)cc1[O-] 162979 169331413 /nfs/dbraw/zinc/33/14/13/169331413.db2.gz YNWLFKLVCQDVSL-UHFFFAOYSA-N -1 0 187.582 1.165 50 30 in-vitro ADEARM O=C([O-])/C=C/C(=O)c1ccc(O)cc1 12359028 169334173 /nfs/dbraw/zinc/33/41/73/169334173.db2.gz LQCBGQDCRBYBMK-AATRIKPKSA-N -1 0 192.170 1.216 50 30 ADEARM O=C([O-])/C=C/C(=O)c1ccc(F)cc1 65213 169334490 /nfs/dbraw/zinc/33/44/90/169334490.db2.gz CMSWGWOQRTZZAS-AATRIKPKSA-N -1 0 194.161 1.649 50 30 ADEARM O=C([O-])/C=C/C(=O)c1cccs1 3091250 169334611 /nfs/dbraw/zinc/33/46/11/169334611.db2.gz FTZYPJRMSXWPEO-ONEGZZNKSA-N -1 0 182.200 1.572 50 30 ADEARM O=C([O-])/C=C/C(=O)c1ccccc1 39041 169334624 /nfs/dbraw/zinc/33/46/24/169334624.db2.gz PLPDHGOODMBBGN-VOTSOKGWSA-N -1 0 176.171 1.510 50 30 in-vitro ADEARM O=C([O-])/C=C\C(=O)c1ccccc1 100047407 169335021 /nfs/dbraw/zinc/33/50/21/169335021.db2.gz PLPDHGOODMBBGN-SREVYHEPSA-N -1 0 176.171 1.510 50 30 biogenic,in-vitro ADEARM O=C([O-])C=NNc1ccc(F)cc1 57217759 169335114 /nfs/dbraw/zinc/33/51/14/169335114.db2.gz XPKDHLDDJGUSBC-BJMVGYQFSA-N -1 0 182.154 1.308 50 30 ADEARM O=C([O-])/C=C\C(=O)c1ccc(O)cc1 29763511 169335173 /nfs/dbraw/zinc/33/51/73/169335173.db2.gz LQCBGQDCRBYBMK-WAYWQWQTSA-N -1 0 192.170 1.216 50 30 ADEARM O=C([O-])CCCCCS 5395391 169337508 /nfs/dbraw/zinc/33/75/08/169337508.db2.gz CMNQZZPAVNBESS-UHFFFAOYSA-N -1 0 148.227 1.561 50 30 ADEARM O=C([O-])CCCCS 13519063 169337702 /nfs/dbraw/zinc/33/77/02/169337702.db2.gz GCIZMJUHGHGRNW-UHFFFAOYSA-N -1 0 134.200 1.171 50 30 in-vivo ADEARM O=C([O-])[C@@H](S)c1ccccc1 12375961 169345578 /nfs/dbraw/zinc/34/55/78/169345578.db2.gz QYIGFZOHYGYBLX-ZETCQYMHSA-N -1 0 168.217 1.742 50 30 ADEARM O=C([O-])[C@@H](S)Cc1ccccc1 3873621 169346346 /nfs/dbraw/zinc/34/63/46/169346346.db2.gz HGIOOMCLOWLFTJ-QMMMGPOBSA-N -1 0 182.244 1.612 50 30 in-vitro ADEARM O=C([O-])[C@H](S)Cc1ccccc1 3873622 169350812 /nfs/dbraw/zinc/35/08/12/169350812.db2.gz HGIOOMCLOWLFTJ-MRVPVSSYSA-N -1 0 182.244 1.612 50 30 in-vitro ADEARM O=C([O-])[C@H](S)c1ccccc1 12375962 169351246 /nfs/dbraw/zinc/35/12/46/169351246.db2.gz QYIGFZOHYGYBLX-SSDOTTSWSA-N -1 0 168.217 1.742 50 30 in-vitro ADEARM O=C([O-])c1cc2c(o1)CCC/C2=N/O 100233248 169356342 /nfs/dbraw/zinc/35/63/42/169356342.db2.gz RSOVEXHEJLZMQS-POHAHGRESA-N -1 0 195.174 1.492 50 30 ADEARM O=C([O-])c1cc2c(o1)CCC/C2=N\O 4856037 169357011 /nfs/dbraw/zinc/35/70/11/169357011.db2.gz RSOVEXHEJLZMQS-UXBLZVDNSA-N -1 0 195.174 1.492 50 30 ADEARM O=C([O-])c1ccc(CS)c(F)c1 36893576 169357377 /nfs/dbraw/zinc/35/73/77/169357377.db2.gz SXPMGUOIMIQSEV-UHFFFAOYSA-N -1 0 186.207 1.954 50 30 in-vitro ADEARM O=C([O-])c1ccc(CS)cc1 3888596 169357447 /nfs/dbraw/zinc/35/74/47/169357447.db2.gz KCTZYAAHUYSVON-UHFFFAOYSA-N -1 0 168.217 1.815 50 30 ADEARM O=C([O-])c1ccc(/C=N/O)cc1 20267761 169357537 /nfs/dbraw/zinc/35/75/37/169357537.db2.gz UYCPLAQBBAOCGQ-WEVVVXLNSA-N -1 0 165.148 1.193 50 30 in-vitro ADEARM O=C1C=C([O-])c2c(O)cccc2C1=O 13687963 169365876 /nfs/dbraw/zinc/36/58/76/169365876.db2.gz WQASGOZUYRFMDF-UHFFFAOYSA-N -1 0 190.154 1.213 50 30 biogenic,in-vitro ADEARM O=C1C([O-])=C(O)C(=O)c2ccccc21 6575977 169365915 /nfs/dbraw/zinc/36/59/15/169365915.db2.gz BVQUETZBXIMAFZ-UHFFFAOYSA-N -1 0 190.154 1.393 50 30 biogenic ADEARM O=C1C([N+](=O)[O-])=C([O-])c2ccccc21 5770767 169366024 /nfs/dbraw/zinc/36/60/24/169366024.db2.gz XGBHUHYWLZWTLK-UHFFFAOYSA-N -1 0 191.142 1.386 50 30 ADEARM O=C1CCCC([O-])=C1Cl 4262620 169370792 /nfs/dbraw/zinc/37/07/92/169370792.db2.gz ZJPMFCHLKVIZRG-UHFFFAOYSA-N -1 0 146.573 1.748 50 30 ADEARM O=C1CCCC2=C1C[C@@H](C(=O)[O-])CC2 2519636 169371123 /nfs/dbraw/zinc/37/11/23/169371123.db2.gz AGYXLJXXQOPJSZ-QMMMGPOBSA-N -1 0 194.230 1.921 50 30 ADEARM O=C1CCCC2=C1C[C@H](C(=O)[O-])CC2 6691797 169371149 /nfs/dbraw/zinc/37/11/49/169371149.db2.gz AGYXLJXXQOPJSZ-MRVPVSSYSA-N -1 0 194.230 1.921 50 30 ADEARM Oc1csc(NN=C2CCCC2)n1 13571502 169379062 /nfs/dbraw/zinc/37/90/62/169379062.db2.gz JNYICZVILLPPLR-UHFFFAOYSA-N -1 0 197.263 1.135 50 30 ADEARM O=C1Nc2c(Cl)cccc2/C1=N/[O-] 17287846 169389201 /nfs/dbraw/zinc/38/92/01/169389201.db2.gz VLJKMKIXXGNILV-UHFFFAOYSA-N -1 0 196.593 1.470 50 30 ADEARM O=C1Nc2cc(Cl)ccc2/C1=N/[O-] 44928740 169389490 /nfs/dbraw/zinc/38/94/90/169389490.db2.gz PBYMNGDQBUFZTD-UHFFFAOYSA-N -1 0 196.593 1.470 50 30 ADEARM O=C1Nc2ccc(Cl)cc2/C1=N/[O-] 100094643 169389980 /nfs/dbraw/zinc/38/99/80/169389980.db2.gz ILCHDUWPANLREO-UHFFFAOYSA-N -1 0 196.593 1.470 50 30 ADEARM O=CC(=C[O-])c1cc(F)cc(F)c1 100000574 169395883 /nfs/dbraw/zinc/39/58/83/169395883.db2.gz CMXQLSBYVLYHDM-UHFFFAOYSA-N -1 0 184.141 1.446 50 30 in-vitro ADEARM O=CC=C([O-])c1cccc([N+](=O)[O-])c1 100865321 169396381 /nfs/dbraw/zinc/39/63/81/169396381.db2.gz JPUIHUPNEJKLES-UHFFFAOYSA-N -1 0 193.158 1.367 50 30 ADEARM O=CC=C([O-])c1cccc(F)c1 100864974 169396425 /nfs/dbraw/zinc/39/64/25/169396425.db2.gz RSLGNTCQVMAMRM-UHFFFAOYSA-N -1 0 166.151 1.597 50 30 ADEARM O=CC=C([O-])c1cc(F)ccc1F 101835643 169396537 /nfs/dbraw/zinc/39/65/37/169396537.db2.gz NKHFTLUOGWAJBF-UHFFFAOYSA-N -1 0 184.141 1.737 50 30 ADEARM O=CC=C([O-])c1ccc(F)c(F)c1 101835817 169396608 /nfs/dbraw/zinc/39/66/08/169396608.db2.gz ADDPLABDLIDYQF-UHFFFAOYSA-N -1 0 184.141 1.737 50 30 ADEARM O=CC=C([O-])c1cccs1 101839355 169396701 /nfs/dbraw/zinc/39/67/01/169396701.db2.gz LQTQQIDDCWXQRO-UHFFFAOYSA-N -1 0 154.190 1.520 50 30 ADEARM O=CC=C([O-])c1c(F)cccc1F 101835596 169396764 /nfs/dbraw/zinc/39/67/64/169396764.db2.gz CYHKTPHTNMHECB-UHFFFAOYSA-N -1 0 184.141 1.737 50 30 ADEARM O=CCCCCCCC(=O)[O-] 1845538 169396802 /nfs/dbraw/zinc/39/68/02/169396802.db2.gz UEXYJHLCLUYOFA-UHFFFAOYSA-N -1 0 158.197 1.611 50 30 ADEARM O=CC=C([O-])c1ccc(F)cc1F 101835560 169396936 /nfs/dbraw/zinc/39/69/36/169396936.db2.gz WCMICNNOLXKRBO-UHFFFAOYSA-N -1 0 184.141 1.737 50 30 ADEARM O=CC=C([O-])c1ccc([N+](=O)[O-])cc1 101838002 169396941 /nfs/dbraw/zinc/39/69/41/169396941.db2.gz RWPYTAFTBKEGMP-UHFFFAOYSA-N -1 0 193.158 1.367 50 30 ADEARM O=CC=C([O-])c1ccccc1F 101835658 169397174 /nfs/dbraw/zinc/39/71/74/169397174.db2.gz VPVOHCBXKWFXJG-UHFFFAOYSA-N -1 0 166.151 1.597 50 30 ADEARM O=[N+]([O-])c1ccc(/C=N/[O-])s1 18285214 169413318 /nfs/dbraw/zinc/41/33/18/169413318.db2.gz ZALKCPUREQGXCK-ZZXKWVIFSA-N -1 0 172.165 1.464 50 30 ADEARM O=[N+]([O-])c1cccc(/C=N/[O-])c1 18173464 169414572 /nfs/dbraw/zinc/41/45/72/169414572.db2.gz GQMMRLBWXCGBEV-VMPITWQZSA-N -1 0 166.136 1.403 50 30 in-vitro ADEARM N#C[C@@H](Cc1ccccc1)C(=O)[O-] 134085 170991637 /nfs/dbraw/zinc/99/16/37/170991637.db2.gz VKFDROJPHCZDTC-SECBINFHSA-N -1 0 175.187 1.453 50 30 in-vitro ADEARM N#Cc1ccc(OCC(=O)[O-])cc1 155637 170992462 /nfs/dbraw/zinc/99/24/62/170992462.db2.gz BJGOCBAHPWALBX-UHFFFAOYSA-N -1 0 177.159 1.022 50 30 in-vitro ADEARM N#Cc1ccccc1CC(=O)[O-] 331963 170993947 /nfs/dbraw/zinc/99/39/47/170993947.db2.gz QLHZKPQKYARBGT-UHFFFAOYSA-N -1 0 161.160 1.185 50 30 in-vitro ADEARM CC(=O)[N-]S(=O)(=O)c1ccccc1 374276 170994206 /nfs/dbraw/zinc/99/42/06/170994206.db2.gz JHKCSRBLMSDCML-UHFFFAOYSA-N -1 0 199.231 1.352 50 30 ADEARM N#Cc1ccccc1C(=O)[O-] 1733086 171001924 /nfs/dbraw/zinc/00/19/24/171001924.db2.gz DTNSDCJFTHMDAK-UHFFFAOYSA-N -1 0 147.133 1.256 50 30 in-vitro ADEARM N#CCCNc1ccccc1C(=O)[O-] 1723508 171002343 /nfs/dbraw/zinc/00/23/43/171002343.db2.gz OHJGTMYUTVYOQY-UHFFFAOYSA-N -1 0 190.202 1.710 50 30 ADEARM N#Cc1ccc([N+](=O)[O-])cc1[O-] 1727636 171002384 /nfs/dbraw/zinc/00/23/84/171002384.db2.gz DZNPHVPBCNZVGW-UHFFFAOYSA-N -1 0 164.120 1.172 50 30 in-vitro ADEARM O=C([O-])CC1(CS)CC1 2524900 171006325 /nfs/dbraw/zinc/00/63/25/171006325.db2.gz VFAXPOVKNPTBTM-UHFFFAOYSA-N -1 0 146.211 1.171 50 30 in-vitro ADEARM N#CC1(CC(=O)[O-])CCCCC1 2529197 171006878 /nfs/dbraw/zinc/00/68/78/171006878.db2.gz YGFXLCAKCKPSQQ-UHFFFAOYSA-N -1 0 167.208 1.935 50 30 in-vitro ADEARM N#Cc1ccc2c(C(=O)[O-])n[nH]c2c1 2547966 171006916 /nfs/dbraw/zinc/00/69/16/171006916.db2.gz VVBNYLSPDQSTIM-UHFFFAOYSA-N -1 0 187.158 1.133 50 30 in-vitro ADEARM N#Cc1ccc([S-])cc1 2564325 171007411 /nfs/dbraw/zinc/00/74/11/171007411.db2.gz MVPUXVBBHWUOFS-UHFFFAOYSA-N -1 0 135.191 1.847 50 30 in-vitro ADEARM N#Cc1ccccc1OCC(=O)[O-] 2578536 171008400 /nfs/dbraw/zinc/00/84/00/171008400.db2.gz FNJPHLBTJIHHPG-UHFFFAOYSA-N -1 0 177.159 1.022 50 30 in-vitro ADEARM N#Cc1c([O-])cccc1F 2586041 171008698 /nfs/dbraw/zinc/00/86/98/171008698.db2.gz YEBHNFDMNFHZFF-UHFFFAOYSA-N -1 0 137.113 1.403 50 30 in-vitro ADEARM O=C([O-])C(=O)/C=C/c1cccs1 4218437 171011760 /nfs/dbraw/zinc/01/17/60/171011760.db2.gz NAYMUXHDTVARLD-ONEGZZNKSA-N -1 0 182.200 1.415 50 30 ADEARM C[S+](C)c1ccc([O-])cc1[O-] 4255614 171011954 /nfs/dbraw/zinc/01/19/54/171011954.db2.gz IXTGMCXKLQDXBE-UHFFFAOYSA-O -1 0 171.241 1.335 50 30 ADEARM N#CC1(C(=O)[O-])CCCC1 4218506 171012176 /nfs/dbraw/zinc/01/21/76/171012176.db2.gz QNDGUJXCOJMPNP-UHFFFAOYSA-N -1 0 139.154 1.155 50 30 in-vitro ADEARM O=C([O-])/C(Cc1ccccc1)=N\O 4790052 171013772 /nfs/dbraw/zinc/01/37/72/171013772.db2.gz PNTMGOUAICFJQK-NTMALXAHSA-N -1 0 179.175 1.144 50 30 in-vitro ADEARM C=C(C)[C@@H](CC#N)C/C(=N\[O-])C(C)=O 4729297 171013827 /nfs/dbraw/zinc/01/38/27/171013827.db2.gz WMSBVOCKGRCGBO-QTLFRQQHSA-N -1 0 194.234 1.902 50 30 ADEARM O=C([O-])CC/C(=N\O)c1ccccc1 4748083 171013992 /nfs/dbraw/zinc/01/39/92/171013992.db2.gz QEBFDSLTQPOGBG-PKNBQFBNSA-N -1 0 193.202 1.730 50 30 ADEARM O=C1C=C([O-])c2ccccc2C1=O 4632115 171014013 /nfs/dbraw/zinc/01/40/13/171014013.db2.gz CSFWPUWCSPOLJW-UHFFFAOYSA-N -1 0 174.155 1.508 50 30 biogenic,in-vivo ADEARM N#CC12CCC(C(=O)[O-])(CC1)CC2 5282749 171016452 /nfs/dbraw/zinc/01/64/52/171016452.db2.gz ONXKUOTWYIGFMY-UHFFFAOYSA-N -1 0 179.219 1.935 50 30 ADEARM N#CCCNC(=S)[S-] 5494313 171017562 /nfs/dbraw/zinc/01/75/62/171017562.db2.gz RMSJJCDCROXHTG-UHFFFAOYSA-N -1 0 146.240 1.116 50 30 ADEARM N#C[C@@H](CC(=O)[O-])c1ccccc1 5901912 171018823 /nfs/dbraw/zinc/01/88/23/171018823.db2.gz GMPNSKPTQXVWAF-SECBINFHSA-N -1 0 175.187 1.768 50 30 in-vitro ADEARM N#Cc1c([O-])c2ccccc2[nH]c1=O 5974905 171018923 /nfs/dbraw/zinc/01/89/23/171018923.db2.gz CRRUFISVDCIBAP-UHFFFAOYSA-N -1 0 186.170 1.105 50 30 in-vitro ADEARM N#CCCCCC(=O)[O-] 3641654 171021502 /nfs/dbraw/zinc/02/15/02/171021502.db2.gz SKUPALMUTWEAPI-UHFFFAOYSA-N -1 0 127.143 1.155 50 30 in-vitro ADEARM N#Cc1ccccc1CCC(=O)[O-] 12859740 171026535 /nfs/dbraw/zinc/02/65/35/171026535.db2.gz ZVPSKABEFALNET-UHFFFAOYSA-N -1 0 175.187 1.575 50 30 ADEARM N#CCC(=O)c1ccc(C#N)cc1 12957398 171026814 /nfs/dbraw/zinc/02/68/14/171026814.db2.gz HFABIHFBLNTOOW-UHFFFAOYSA-N -1 0 170.171 1.655 50 30 ADEARM COc1ccc(OC)c(/C=N\[O-])c1 13410789 171027050 /nfs/dbraw/zinc/02/70/50/171027050.db2.gz PJDJPYGFERKCDR-POHAHGRESA-N -1 0 181.191 1.512 50 30 ADEARM N#Cc1nc2c([O-])cccc2s1 13538095 171027452 /nfs/dbraw/zinc/02/74/52/171027452.db2.gz OYTOVORTBXNLBB-UHFFFAOYSA-N -1 0 176.200 1.874 50 30 ADEARM N#Cc1ccc2[nH]nc(C(=O)[O-])c2c1 14984577 171028818 /nfs/dbraw/zinc/02/88/18/171028818.db2.gz QRFXWXSZQDFFJF-UHFFFAOYSA-N -1 0 187.158 1.133 50 30 in-vitro ADEARM N#C[C@@H](Cc1ccc(F)cc1)C(=O)[O-] 16697639 171030537 /nfs/dbraw/zinc/03/05/37/171030537.db2.gz RUBULQHWAXSBOK-MRVPVSSYSA-N -1 0 193.177 1.593 50 30 in-vitro ADEARM N#C[C@@H](Cc1ccccc1F)C(=O)[O-] 16697643 171030657 /nfs/dbraw/zinc/03/06/57/171030657.db2.gz RUWFZSIJRKSEKF-MRVPVSSYSA-N -1 0 193.177 1.593 50 30 in-vitro ADEARM [O-]/C(=N/O)c1ccccc1O 18169763 171032925 /nfs/dbraw/zinc/03/29/25/171032925.db2.gz HBROZNQEVUILML-UHFFFAOYSA-N -1 0 153.137 1.086 50 30 in-vivo ADEARM COc1ccccc1NC(=O)/C=N/[O-] 18193176 171032972 /nfs/dbraw/zinc/03/29/72/171032972.db2.gz XJTPRORZFBOGBA-UXBLZVDNSA-N -1 0 194.190 1.094 50 30 ADEARM Cc1ccccc1NC(=O)/C=N/[O-] 18166025 171033074 /nfs/dbraw/zinc/03/30/74/171033074.db2.gz XLFBDBCQQNVKHU-UXBLZVDNSA-N -1 0 178.191 1.394 50 30 ADEARM N#Cc1ccc(SCC(=O)[O-])nc1 19440078 171034399 /nfs/dbraw/zinc/03/43/99/171034399.db2.gz KUXUUGDRLNYNJL-UHFFFAOYSA-N -1 0 194.215 1.130 50 30 ADEARM Cc1ccc2[n-]cc(C#N)c(=O)c2c1 19470241 171034574 /nfs/dbraw/zinc/03/45/74/171034574.db2.gz DDQBVRVVGLTMMB-UHFFFAOYSA-N -1 0 184.198 1.708 50 30 in-vitro ADEARM N#C[C@@H](Cc1cccs1)C(=O)[O-] 19730215 171035679 /nfs/dbraw/zinc/03/56/79/171035679.db2.gz SEDUNXLMTYIBOP-ZCFIWIBFSA-N -1 0 181.216 1.515 50 30 in-vitro ADEARM N#C[C@H](Cc1cccs1)C(=O)[O-] 19730214 171035854 /nfs/dbraw/zinc/03/58/54/171035854.db2.gz SEDUNXLMTYIBOP-LURJTMIESA-N -1 0 181.216 1.515 50 30 in-vitro ADEARM N#Cc1ccc(SCC(=O)[O-])cc1 19867366 171036128 /nfs/dbraw/zinc/03/61/28/171036128.db2.gz KUQOJEIRBXLJNM-UHFFFAOYSA-N -1 0 193.227 1.735 50 30 in-vitro ADEARM N#C[C@@H](Cc1ccc(O)cc1)C(=O)[O-] 19730265 171036144 /nfs/dbraw/zinc/03/61/44/171036144.db2.gz LGFZBEPKZGLLAC-MRVPVSSYSA-N -1 0 191.186 1.159 50 30 in-vitro ADEARM O=C([O-])c1cccc(CS)c1 20280687 171038535 /nfs/dbraw/zinc/03/85/35/171038535.db2.gz ASCWVQXSKGOWHV-UHFFFAOYSA-N -1 0 168.217 1.815 50 30 ADEARM N#CC1(C(=O)[O-])CCCCC1 20433043 171039296 /nfs/dbraw/zinc/03/92/96/171039296.db2.gz ISEJXQAAWBXLGB-UHFFFAOYSA-N -1 0 153.181 1.545 50 30 in-vitro ADEARM N#Cc1ccc(OCCC(=O)[O-])cc1 21954145 171041090 /nfs/dbraw/zinc/04/10/90/171041090.db2.gz QKPRNTOVSOLJPN-UHFFFAOYSA-N -1 0 191.186 1.412 50 30 in-vitro ADEARM N#Cc1ccc([N+](=O)[O-])c([O-])c1 21985385 171041199 /nfs/dbraw/zinc/04/11/99/171041199.db2.gz JHNIFYUIFUWEFO-UHFFFAOYSA-N -1 0 164.120 1.172 50 30 ADEARM N#Cc1ccc2[nH]cc(C(=O)[O-])c2c1 26894746 171045570 /nfs/dbraw/zinc/04/55/70/171045570.db2.gz PQKDHLJDXYCJRJ-UHFFFAOYSA-N -1 0 186.170 1.738 50 30 ADEARM N#Cc1ccc2c(C(=O)[O-])c[nH]c2c1 26894682 171046032 /nfs/dbraw/zinc/04/60/32/171046032.db2.gz QBYXDZPCHOTIDJ-UHFFFAOYSA-N -1 0 186.170 1.738 50 30 in-vitro ADEARM O=[N+]([O-])c1cc(/C=N/O)ccc1[O-] 33903154 171052086 /nfs/dbraw/zinc/05/20/86/171052086.db2.gz HKAOGVGRPYOBEJ-XBXARRHUSA-N -1 0 182.135 1.109 50 30 ADEARM N#Cc1ccc([S-])c(F)c1 36886341 171062424 /nfs/dbraw/zinc/06/24/24/171062424.db2.gz XQILTZVEPXZDKI-UHFFFAOYSA-N -1 0 153.181 1.986 50 30 in-vitro ADEARM N#Cc1ccc([C@H]2C[C@H]2C(=O)[O-])cc1 37380805 171063956 /nfs/dbraw/zinc/06/39/56/171063956.db2.gz FTHLUIBYGIBEIZ-NXEZZACHSA-N -1 0 187.198 1.746 50 30 ADEARM N#Cc1ccc([C@@H]2C[C@@H]2C(=O)[O-])cc1 37380797 171063960 /nfs/dbraw/zinc/06/39/60/171063960.db2.gz FTHLUIBYGIBEIZ-UWVGGRQHSA-N -1 0 187.198 1.746 50 30 ADEARM N#Cc1ccc([C@@H]2C[C@H]2C(=O)[O-])cc1 37380802 171064008 /nfs/dbraw/zinc/06/40/08/171064008.db2.gz FTHLUIBYGIBEIZ-VHSXEESVSA-N -1 0 187.198 1.746 50 30 ADEARM N#Cc1ccc([C@H]2C[C@@H]2C(=O)[O-])cc1 37380800 171064306 /nfs/dbraw/zinc/06/43/06/171064306.db2.gz FTHLUIBYGIBEIZ-ZJUUUORDSA-N -1 0 187.198 1.746 50 30 ADEARM N#Cc1ccc2oc(=S)[n-]c2c1 38973413 171070494 /nfs/dbraw/zinc/07/04/94/171070494.db2.gz WFWNMCPXXCRAMH-UHFFFAOYSA-N -1 0 176.200 1.988 50 30 ADEARM N#Cc1c(F)cccc1[S-] 39088555 171074276 /nfs/dbraw/zinc/07/42/76/171074276.db2.gz YGSXELOTRXBZNN-UHFFFAOYSA-N -1 0 153.181 1.986 50 30 in-vitro ADEARM O=C1C=C([O-])c2ccc(F)cc2C1=O 39215329 171077660 /nfs/dbraw/zinc/07/76/60/171077660.db2.gz CTWHKWXEJQYQNB-UHFFFAOYSA-N -1 0 192.145 1.647 50 30 ADEARM N#CC=C([O-])c1nccs1 40448172 171081151 /nfs/dbraw/zinc/08/11/51/171081151.db2.gz MNZIAUBXQIDFJH-UHFFFAOYSA-N -1 0 152.178 1.239 50 30 in-vitro ADEARM C[Si](C)(C)C#CCC(=O)[O-] 196471170 171088648 /nfs/dbraw/zinc/08/86/48/171088648.db2.gz HUTYLAQQTJJJTA-UHFFFAOYSA-N -1 0 156.257 1.342 50 30 ADEARM N#Cc1ccc2[nH]c(C(=O)[O-])cc2c1 4237900 171088839 /nfs/dbraw/zinc/08/88/39/171088839.db2.gz AXAUNIVIEFHPSY-UHFFFAOYSA-N -1 0 186.170 1.738 50 30 in-vitro ADEARM N#Cc1nc2cccc([O-])c2s1 45238080 171092214 /nfs/dbraw/zinc/09/22/14/171092214.db2.gz YFUKYGGVCWVMMU-UHFFFAOYSA-N -1 0 176.200 1.874 50 30 ADEARM N#Cc1nc2c([O-])cc(O)cc2s1 45238076 171092355 /nfs/dbraw/zinc/09/23/55/171092355.db2.gz MAPITXHLIVXDRV-UHFFFAOYSA-N -1 0 192.199 1.579 50 30 ADEARM N#Cc1c(F)cccc1C(=O)[O-] 47212325 171093274 /nfs/dbraw/zinc/09/32/74/171093274.db2.gz LMZPDUDNUCZPQQ-UHFFFAOYSA-N -1 0 165.123 1.396 50 30 in-vitro ADEARM N#C[C@@H](CC(=O)[O-])c1ccc(F)cc1 57488732 171100426 /nfs/dbraw/zinc/10/04/26/171100426.db2.gz BFFZURZUOXFHDJ-MRVPVSSYSA-N -1 0 193.177 1.908 50 30 in-vitro ADEARM O=C([O-])C(=O)/C=C/c1ccc(F)cc1 57937401 171100838 /nfs/dbraw/zinc/10/08/38/171100838.db2.gz QWFACAOXARREDJ-ZZXKWVIFSA-N -1 0 194.161 1.493 50 30 in-vitro ADEARM O=C(/C=C/c1ccccc1)/C=N/[O-] 71772971 171108505 /nfs/dbraw/zinc/10/85/05/171108505.db2.gz JERZJIWWECMCAI-HRCSPUOPSA-N -1 0 175.187 1.729 50 30 ADEARM N#Cc1nc(-c2cccnc2)[n-]c1C#N 72284281 171110722 /nfs/dbraw/zinc/11/07/22/171110722.db2.gz WQTDWSVOJGTEGU-UHFFFAOYSA-N -1 0 195.185 1.215 50 30 ADEARM N#Cc1nc(-c2ccccn2)[n-]c1C#N 72284500 171111186 /nfs/dbraw/zinc/11/11/86/171111186.db2.gz XSXUDMLQOPCLAW-UHFFFAOYSA-N -1 0 195.185 1.215 50 30 ADEARM N#Cc1ccc(OCC(=O)[O-])cc1F 75880726 171115633 /nfs/dbraw/zinc/11/56/33/171115633.db2.gz VRJLOBMJAAAJSB-UHFFFAOYSA-N -1 0 195.149 1.161 50 30 ADEARM N#Cc1c([O-])cc(F)cc1F 75926727 171115874 /nfs/dbraw/zinc/11/58/74/171115874.db2.gz JFDPPOHMSFGSLN-UHFFFAOYSA-N -1 0 155.103 1.542 50 30 in-vitro ADEARM Cc1ccc2[n-]cc(C#N)c(=O)c2n1 82164583 171121803 /nfs/dbraw/zinc/12/18/03/171121803.db2.gz CQFGDEVOZGHSPR-UHFFFAOYSA-N -1 0 185.186 1.103 50 30 ADEARM N#Cc1ccccc1O[C@H](F)C(=O)[O-] 86241593 171132246 /nfs/dbraw/zinc/13/22/46/171132246.db2.gz WPPDDNKKUDYVMF-QMMMGPOBSA-N -1 0 195.149 1.317 50 30 ADEARM N#Cc1ccccc1O[C@@H](F)C(=O)[O-] 86241594 171132367 /nfs/dbraw/zinc/13/23/67/171132367.db2.gz WPPDDNKKUDYVMF-MRVPVSSYSA-N -1 0 195.149 1.317 50 30 ADEARM N#CC1(C(=O)[O-])Cc2ccccc2C1 85893707 171132590 /nfs/dbraw/zinc/13/25/90/171132590.db2.gz NJZOLWVEGIZSOX-UHFFFAOYSA-N -1 0 187.198 1.380 50 30 ADEARM N#C/C(=N\[O-])c1ccccc1 89220133 171133776 /nfs/dbraw/zinc/13/37/76/171133776.db2.gz MJCQFBKIFDVTTR-CSKARUKUSA-N -1 0 146.149 1.388 50 30 ADEARM N#CC1(c2ccc(C(=O)[O-])cc2)CC1 90411622 171133909 /nfs/dbraw/zinc/13/39/09/171133909.db2.gz PHSAWENOVYZOLS-UHFFFAOYSA-N -1 0 187.198 1.940 50 30 in-vitro ADEARM N#Cc1ncc(Cl)cc1[O-] 96028535 171141090 /nfs/dbraw/zinc/14/10/90/171141090.db2.gz QALIPPDQWVRUEV-UHFFFAOYSA-N -1 0 154.556 1.312 50 30 ADEARM N#C[C@@H](CCc1ccccc1)C(=O)[O-] 98095411 171142621 /nfs/dbraw/zinc/14/26/21/171142621.db2.gz JBNCQAQVZSAICK-SNVBAGLBSA-N -1 0 189.214 1.844 50 30 in-vitro ADEARM N#Cc1c(F)ccc([N+](=O)[O-])c1[O-] 97447144 171142814 /nfs/dbraw/zinc/14/28/14/171142814.db2.gz QCWFPDWJOVHRNF-UHFFFAOYSA-N -1 0 182.110 1.311 50 30 ADEARM [O-]/N=C(\C=N\O)c1ccccc1 100210784 171144313 /nfs/dbraw/zinc/14/43/13/171144313.db2.gz MLXJSLOEWNSWKU-OAMUUVBCSA-N -1 0 164.164 1.325 50 30 ADEARM O=CC=C([O-])c1ccccc1 100471834 171144921 /nfs/dbraw/zinc/14/49/21/171144921.db2.gz KZHCVYMQWVJNEY-VOTSOKGWSA-N -1 0 148.161 1.941 50 30 ADEARM CC#CCOc1ccc(C(=O)[O-])cn1 114687866 171155006 /nfs/dbraw/zinc/15/50/06/171155006.db2.gz PHGYJFHIKMQOLR-UHFFFAOYSA-N -1 0 191.186 1.182 50 30 ADEARM N#Cc1c([O-])c2sccc2[nH]c1=O 1025358 171160668 /nfs/dbraw/zinc/16/06/68/171160668.db2.gz TZOFGUGBZVMWIR-UHFFFAOYSA-N -1 0 192.199 1.167 50 30 ADEARM N#C/C(=N/[O-])c1ccccc1 5239373 171162024 /nfs/dbraw/zinc/16/20/24/171162024.db2.gz MJCQFBKIFDVTTR-NTMALXAHSA-N -1 0 146.149 1.388 50 30 in-vitro ADEARM C=CC(=O)CCCCCC(=O)[O-] 3074812 171163651 /nfs/dbraw/zinc/16/36/51/171163651.db2.gz ULPCQFRHLZORMS-UHFFFAOYSA-N -1 0 170.208 1.777 50 30 ADEARM CNc1ccc(C#N)c(C(=O)[O-])c1 169801084 171165815 /nfs/dbraw/zinc/16/58/15/171165815.db2.gz QKMRPHOVOPDIFU-UHFFFAOYSA-N -1 0 176.175 1.298 50 30 ADEARM CN(C)c1ccc(C#N)c(C(=O)[O-])c1 169801081 171165964 /nfs/dbraw/zinc/16/59/64/171165964.db2.gz XZSGYHFFYLEFSR-UHFFFAOYSA-N -1 0 190.202 1.322 50 30 ADEARM N#C[C@@H](CC(=O)[O-])c1ccncc1 58518909 171185115 /nfs/dbraw/zinc/18/51/15/171185115.db2.gz FHKHONVJCCFICQ-MRVPVSSYSA-N -1 0 176.175 1.163 50 30 ADEARM N#Cc1c(F)cc(C(=O)[O-])cc1F 238646221 171186466 /nfs/dbraw/zinc/18/64/66/171186466.db2.gz ANKDONHOKXFXPO-UHFFFAOYSA-N -1 0 183.113 1.535 50 30 in-vitro ADEARM N#Cc1nc(C(=O)[O-])ccc1Cl 238665767 171186564 /nfs/dbraw/zinc/18/65/64/171186564.db2.gz YXBWUTRMJBLCBC-UHFFFAOYSA-N -1 0 182.566 1.305 50 30 ADEARM N#Cc1ccc(OC(F)F)c(O)c1 238727753 171186703 /nfs/dbraw/zinc/18/67/03/171186703.db2.gz ZREGIZMEBAIGDC-UHFFFAOYSA-N -1 0 185.129 1.865 50 30 in-vitro ADEARM N#CC(=N[O-])c1ccccc1 250238689 171187401 /nfs/dbraw/zinc/18/74/01/171187401.db2.gz MJCQFBKIFDVTTR-UHFFFAOYSA-N -1 0 146.149 1.388 50 30 ADEARM CC#Cc1ccc(C(=O)[O-])cc1 39066899 171188174 /nfs/dbraw/zinc/18/81/74/171188174.db2.gz XBPVNJYEOFCIMB-UHFFFAOYSA-N -1 0 160.172 1.756 50 30 ADEARM CC(C)(C)C#CC(=O)[O-] 39310634 171188940 /nfs/dbraw/zinc/18/89/40/171188940.db2.gz NAQCQFVKNLZQHE-UHFFFAOYSA-N -1 0 126.155 1.121 50 30 in-vitro ADEARM C#Cc1cccc(N[C@@H](C)C(=O)[O-])c1 43625897 171189636 /nfs/dbraw/zinc/18/96/36/171189636.db2.gz SODBOQWNBGRMCW-QMMMGPOBSA-N -1 0 189.214 1.553 50 30 ADEARM C#Cc1cccc(N[C@H](C)C(=O)[O-])c1 43625900 171189761 /nfs/dbraw/zinc/18/97/61/171189761.db2.gz SODBOQWNBGRMCW-MRVPVSSYSA-N -1 0 189.214 1.553 50 30 ADEARM C=C(Cc1ccccc1)S(=O)(=O)[O-] 45069210 171190295 /nfs/dbraw/zinc/19/02/95/171190295.db2.gz BOJXNTIEQPWQAM-UHFFFAOYSA-N -1 0 198.243 1.631 50 30 ADEARM O=C([O-])C#Cc1cccc(F)c1 47218885 171192775 /nfs/dbraw/zinc/19/27/75/171192775.db2.gz NNOYZYGSKUOROV-UHFFFAOYSA-N -1 0 164.135 1.262 50 30 in-vitro ADEARM O=C([O-])C#CCOc1ccccc1 70835723 171195159 /nfs/dbraw/zinc/19/51/59/171195159.db2.gz DNPROWPENSPRLT-UHFFFAOYSA-N -1 0 176.171 1.153 50 30 ADEARM C=C(C)[C@@H](CC(=O)[O-])OCC 74941843 171195841 /nfs/dbraw/zinc/19/58/41/171195841.db2.gz QUCGYSXIZNECFI-SSDOTTSWSA-N -1 0 158.197 1.442 50 30 in-vitro ADEARM O=C([O-])C(=O)/C=C/c1ccccc1 1684372 171196844 /nfs/dbraw/zinc/19/68/44/171196844.db2.gz YQOUMBVFEWZLME-VOTSOKGWSA-N -1 0 176.171 1.354 50 30 ADEARM Cc1ccc(C#CC(=O)[O-])cc1 1574950 171197033 /nfs/dbraw/zinc/19/70/33/171197033.db2.gz DVXIRBTZXZKOPP-UHFFFAOYSA-N -1 0 160.172 1.431 50 30 ADEARM O/N=C(\Cl)c1ccccn1 100032903 171197623 /nfs/dbraw/zinc/19/76/23/171197623.db2.gz XBTPHBYKYXWYOZ-TWGQIWQCSA-N -1 0 156.572 1.456 50 30 ADEARM C#CC#CCCCCCC(=O)[O-] 95347812 171197627 /nfs/dbraw/zinc/19/76/27/171197627.db2.gz PTYCUPDEYOZEEV-UHFFFAOYSA-N -1 0 164.204 1.658 50 30 ADEARM CC(O)=CC(=O)C(F)(F)F 100027513 171197810 /nfs/dbraw/zinc/19/78/10/171197810.db2.gz HZWABPCDJWBJSC-DUXPYHPUSA-N -1 0 154.087 1.580 50 30 in-vitro ADEARM C=C[C@@](C)(CCOC)C(=O)[O-] 95942448 171198167 /nfs/dbraw/zinc/19/81/67/171198167.db2.gz NCVXDUBYZGLKPW-QMMMGPOBSA-N -1 0 158.197 1.300 50 30 in-vitro ADEARM C=CCCCCO[C@H](C)C(=O)[O-] 65337430 171199348 /nfs/dbraw/zinc/19/93/48/171199348.db2.gz AJARURYEKUWTFJ-MRVPVSSYSA-N -1 0 172.224 1.832 50 30 in-vitro ADEARM C=C(C)CC(=O)[O-] 5853538 171205472 /nfs/dbraw/zinc/20/54/72/171205472.db2.gz IGRURXZWJCSNKU-UHFFFAOYSA-N -1 0 100.117 1.037 50 30 in-man ADEARM C#Cc1ccccc1C(=O)[O-] 15022006 171206882 /nfs/dbraw/zinc/20/68/82/171206882.db2.gz IOSGANIYBODQTB-UHFFFAOYSA-N -1 0 146.145 1.366 50 30 in-vitro ADEARM C#C/C=C/CCC(=O)[O-] 15809789 171206887 /nfs/dbraw/zinc/20/68/87/171206887.db2.gz YBHANHMRQCTFAO-ONEGZZNKSA-N -1 0 124.139 1.041 50 30 ADEARM CCCCC#CC(=O)[O-] 1565359 171207330 /nfs/dbraw/zinc/20/73/30/171207330.db2.gz UEERQXQKEJPYBR-UHFFFAOYSA-N -1 0 126.155 1.265 50 30 in-vitro ADEARM O=C([O-])C#Cc1ccc(Cl)cc1 1600344 171207390 /nfs/dbraw/zinc/20/73/90/171207390.db2.gz HXUUKDJAFBRYMD-UHFFFAOYSA-N -1 0 180.590 1.776 50 30 ADEARM O=C([O-])C#Cc1ccccc1[N+](=O)[O-] 1571077 171207454 /nfs/dbraw/zinc/20/74/54/171207454.db2.gz KVOGJHABINNFCY-UHFFFAOYSA-N -1 0 191.142 1.031 50 30 ADEARM C=CCCCCC(=O)[O-] 1563484 171207476 /nfs/dbraw/zinc/20/74/76/171207476.db2.gz RWNJOXUVHRXHSD-UHFFFAOYSA-N -1 0 128.171 1.817 50 30 in-vitro ADEARM COc1ccccc1C#CC(=O)[O-] 1602060 171207520 /nfs/dbraw/zinc/20/75/20/171207520.db2.gz QKSIYZHWPUPDHJ-UHFFFAOYSA-N -1 0 176.171 1.131 50 30 ADEARM O=C([O-])C#Cc1cccc([N+](=O)[O-])c1 1600345 171207536 /nfs/dbraw/zinc/20/75/36/171207536.db2.gz LOZNNNHOSZGZOD-UHFFFAOYSA-N -1 0 191.142 1.031 50 30 in-vitro ADEARM C=CCCCC(=O)[O-] 2039425 171208088 /nfs/dbraw/zinc/20/80/88/171208088.db2.gz XUDOZULIAWNMIU-UHFFFAOYSA-N -1 0 114.144 1.427 50 30 in-vitro ADEARM C=C(Cc1ccccc1)C(=O)[O-] 1732823 171208139 /nfs/dbraw/zinc/20/81/39/171208139.db2.gz RYNDYESLUKWOEE-UHFFFAOYSA-N -1 0 162.188 1.870 50 30 in-vitro ADEARM C=C(Cl)C(C)(C)C(=O)[O-] 2506555 171208570 /nfs/dbraw/zinc/20/85/70/171208570.db2.gz VJBXJGLLUGUKGW-UHFFFAOYSA-N -1 0 148.589 1.850 50 30 in-vitro ADEARM O=C([O-])C#CC1CCCCC1 34518885 171212806 /nfs/dbraw/zinc/21/28/06/171212806.db2.gz KMRBXDYETYBRAQ-UHFFFAOYSA-N -1 0 152.193 1.655 50 30 in-vitro ADEARM N#Cc1sccc1C(=O)[O-] 6537108 171222035 /nfs/dbraw/zinc/22/20/35/171222035.db2.gz KINIFPQVNPZWGY-UHFFFAOYSA-N -1 0 153.162 1.318 50 30 ADEARM CC#CCCCC(=O)[O-] 82707837 171222156 /nfs/dbraw/zinc/22/21/56/171222156.db2.gz MHGHBWVIEFLKBM-UHFFFAOYSA-N -1 0 126.155 1.265 50 30 in-vitro ADEARM O=C([O-])C#Cc1ccc(F)cc1F 82501910 171222752 /nfs/dbraw/zinc/22/27/52/171222752.db2.gz VSMONCKOWKICGE-UHFFFAOYSA-N -1 0 182.125 1.401 50 30 in-vitro ADEARM C=C[C@@](C)(CC)C(=O)[O-] 88189698 171223313 /nfs/dbraw/zinc/22/33/13/171223313.db2.gz GLMCSCIKQIWYCQ-ZETCQYMHSA-N -1 0 128.171 1.673 50 30 in-vitro ADEARM C=C[C@](C)(CC)C(=O)[O-] 88189697 171223369 /nfs/dbraw/zinc/22/33/69/171223369.db2.gz GLMCSCIKQIWYCQ-SSDOTTSWSA-N -1 0 128.171 1.673 50 30 in-vitro ADEARM Cc1ccc(C#N)cc1C(=O)[O-] 36196124 171213703 /nfs/dbraw/zinc/21/37/03/171213703.db2.gz QIKGGLBHJBTYMP-UHFFFAOYSA-N -1 0 161.160 1.565 50 30 in-vitro ADEARM CC(C=O)=C([O-])c1ccccc1F 160390789 344164318 /nfs/dbraw/zinc/16/43/18/344164318.db2.gz PBEHABPPWOTEJI-ZETCQYMHSA-N -1 0 180.178 1.843 50 30 ADEARM O=C([O-])CC#Cc1ccccc1 33505864 190610559 /nfs/dbraw/zinc/61/05/59/190610559.db2.gz ADDXPYNQJQNEPZ-UHFFFAOYSA-N -1 0 160.172 1.513 50 30 in-vitro ADEARM O=C([O-])C(O)=CC(=O)c1ccccc1 100246997 190611580 /nfs/dbraw/zinc/61/15/80/190611580.db2.gz MNQJVITWJHOBFE-TWGQIWQCSA-N -1 0 192.170 1.396 50 30 ADEARM N#Cc1ccccc1C1(C(=O)[O-])CC1 238696813 325633435 /nfs/dbraw/zinc/63/34/35/325633435.db2.gz GDRLHOYECFHNIG-UHFFFAOYSA-N -1 0 187.198 1.674 50 30 in-vitro ADEARM N#CCC(=O)c1cccs1 47508 342925115 /nfs/dbraw/zinc/92/51/15/342925115.db2.gz XWWUQBHVRILEPB-UHFFFAOYSA-N -1 0 151.190 1.844 50 30 in-vitro ADEARM CC1=C([O-])c2ccccc2C(=O)C1=O 1936 342923587 /nfs/dbraw/zinc/92/35/87/342923587.db2.gz LULCPJWUGUVEFU-UHFFFAOYSA-N -1 0 188.182 1.898 50 30 in-vitro ADEARM CCc1ccc(NC(=O)/C=N/[O-])cc1 32437 342924069 /nfs/dbraw/zinc/92/40/69/342924069.db2.gz NNFBHWYCGXMTCC-YRNVUSSQSA-N -1 0 192.218 1.648 50 30 ADEARM Cc1cc(=O)[n-]n1-c1ccccc1C#N 140286 342928113 /nfs/dbraw/zinc/92/81/13/342928113.db2.gz OIPUUMGLDXLCSG-UHFFFAOYSA-N -1 0 199.213 1.346 50 30 ADEARM N#CC=C([O-])c1ccco1 157314 342929414 /nfs/dbraw/zinc/92/94/14/342929414.db2.gz RZNSHBXVTAHWPP-UHFFFAOYSA-N -1 0 135.122 1.376 50 30 in-vitro ADEARM CN(C)/C=C/C(=O)c1ccccc1[O-] 169464 342930700 /nfs/dbraw/zinc/93/07/00/342930700.db2.gz SVBCOAAIOJDZNC-BQYQJAHWSA-N -1 0 191.230 1.650 50 30 in-vitro ADEARM Cc1ccc(NC(=O)/C=N/[O-])c(C)c1 191632 342931241 /nfs/dbraw/zinc/93/12/41/342931241.db2.gz KTGCMUQPJNTITO-IZZDOVSWSA-N -1 0 192.218 1.702 50 30 ADEARM Cc1[nH]c(C(=O)[O-])c(C)c1C#N 225582 342931641 /nfs/dbraw/zinc/93/16/41/342931641.db2.gz MXRLDGFCXONJMS-UHFFFAOYSA-N -1 0 164.164 1.201 50 30 ADEARM O=C([O-])C#Cc1ccccc1 332026 342933519 /nfs/dbraw/zinc/93/35/19/342933519.db2.gz XNERWVPQCYSMLC-UHFFFAOYSA-N -1 0 146.145 1.123 50 30 metabolite,world ADEARM N#Cc1nc2ccccc2[nH]1 374942 342935179 /nfs/dbraw/zinc/93/51/79/342935179.db2.gz VEKMJKMSTPFHQD-UHFFFAOYSA-N -1 0 143.149 1.435 50 30 in-vitro ADEARM N#Cc1c2c([n-]c(=O)c1C#N)CCCC2 1270015 342944138 /nfs/dbraw/zinc/94/41/38/342944138.db2.gz JLYGHCBJFDQYBY-UHFFFAOYSA-N -1 0 199.213 1.409 50 30 ADEARM Cc1cc(C#N)c([O-])c(C#N)c1 1405695 342944828 /nfs/dbraw/zinc/94/48/28/342944828.db2.gz UYFJWRBKXORLOO-UHFFFAOYSA-N -1 0 158.160 1.444 50 30 ADEARM CCCCCC#CC(=O)[O-] 1701836 342960605 /nfs/dbraw/zinc/96/06/05/342960605.db2.gz BQDKCWCMDBMLEH-UHFFFAOYSA-N -1 0 140.182 1.655 50 30 in-vitro ADEARM CCCCCCCOS(=O)(=O)[O-] 2510106 342973387 /nfs/dbraw/zinc/97/33/87/342973387.db2.gz MIHVYISIUZTFER-UHFFFAOYSA-N -1 0 196.268 1.776 50 30 ADEARM CCCCCCCS(=O)(=O)[O-] 2567966 342977558 /nfs/dbraw/zinc/97/75/58/342977558.db2.gz AKRQHOWXVSDJEF-UHFFFAOYSA-N -1 0 180.269 1.845 50 30 in-vitro ADEARM C[C@@]12CC=CC[C@@H]1C([O-])=CC(=O)C2=O 3132170 342980885 /nfs/dbraw/zinc/98/08/85/342980885.db2.gz WHKVSXHSMLCVHY-RDDDGLTNSA-N -1 0 192.214 1.553 50 30 ADEARM C[C@]12CC=CC[C@H]1C([O-])=CC(=O)C2=O 3132167 342981161 /nfs/dbraw/zinc/98/11/61/342981161.db2.gz WHKVSXHSMLCVHY-CPCISQLKSA-N -1 0 192.214 1.553 50 30 ADEARM C[C@]12CC=CC[C@@H]1C([O-])=CC(=O)C2=O 3132169 342981166 /nfs/dbraw/zinc/98/11/66/342981166.db2.gz WHKVSXHSMLCVHY-HQJQHLMTSA-N -1 0 192.214 1.553 50 30 ADEARM CC[C@@H](ON=C(C)C)C(=O)[O-] 4532543 342992570 /nfs/dbraw/zinc/99/25/70/342992570.db2.gz BGKAMYFJKFYFAJ-ZCFIWIBFSA-N -1 0 159.185 1.262 50 30 ADEARM CC1(C)CC(=O)C=C(NCC(=O)[O-])C1 4566481 342993101 /nfs/dbraw/zinc/99/31/01/342993101.db2.gz JSNGOAWUNRWXKD-XFFZJAGNSA-N -1 0 197.234 1.291 50 30 ADEARM CCC([O-])=C1C(=O)CCCC1=O 4786244 342995349 /nfs/dbraw/zinc/99/53/49/342995349.db2.gz ROVGIVWUAMEQQN-UHFFFAOYSA-N -1 0 168.192 1.531 50 30 in-vivo ADEARM Cc1cccc2c1N(C)C(=O)/C2=N\[O-] 5730766 343007257 /nfs/dbraw/zinc/00/72/57/343007257.db2.gz VKMGQUIACZECDJ-FLIBITNWSA-N -1 0 190.202 1.150 50 30 ADEARM CCc1ccc2c(c1)/C(=N\[O-])C(=O)N2 5908956 343009548 /nfs/dbraw/zinc/00/95/48/343009548.db2.gz SDZOZLOPONJNBA-UHFFFAOYSA-N -1 0 190.202 1.379 50 30 ADEARM C[C@H](C(=O)[O-])n1cnc2ccccc21 6267196 343013761 /nfs/dbraw/zinc/01/37/61/343013761.db2.gz KPWHLUYPAQJXFJ-SSDOTTSWSA-O -1 0 191.210 1.101 50 30 ADEARM CCC(=O)ON=c1nc(C)cc(C)[n-]1 6659547 343015655 /nfs/dbraw/zinc/01/56/55/343015655.db2.gz AAIKMAIZEDRXHK-UHFFFAOYSA-N -1 0 195.222 1.374 50 30 ADEARM Cc1cc(C(F)F)[n-]c(=O)c1C#N 12357585 343028886 /nfs/dbraw/zinc/02/88/86/343028886.db2.gz ZVISEAWMQRQWBH-UHFFFAOYSA-N -1 0 184.145 1.905 50 30 in-vitro ADEARM Cc1cccc(NC(=O)/C=N/[O-])c1 12416773 343030897 /nfs/dbraw/zinc/03/08/97/343030897.db2.gz RWYOYTAQGHQVHA-UXBLZVDNSA-N -1 0 178.191 1.394 50 30 ADEARM C[C@]1(/C=N/O)CS/C(=N/O)S1 12484136 343031402 /nfs/dbraw/zinc/03/14/02/343031402.db2.gz FZXAUQGVQWPGAR-VEXRJQIESA-N -1 0 192.265 1.430 50 30 ADEARM C[C@H](Oc1ccccc1C#N)C(=O)[O-] 12879516 343032266 /nfs/dbraw/zinc/03/22/66/343032266.db2.gz YLFLLMBBLIDQNI-ZETCQYMHSA-N -1 0 191.186 1.410 50 30 in-vitro ADEARM Cc1[n-]c(=O)c(C#N)c(C)c1Cl 13467735 343035350 /nfs/dbraw/zinc/03/53/50/343035350.db2.gz CEIUMKPKEXHJEN-UHFFFAOYSA-N -1 0 182.610 1.517 50 30 in-vitro ADEARM Cc1ccc(NC(=O)/C=N/[O-])cc1C 14983343 343040641 /nfs/dbraw/zinc/04/06/41/343040641.db2.gz WDWMUOGEOATZNF-IZZDOVSWSA-N -1 0 192.218 1.702 50 30 ADEARM Cc1ccc2c(c1)/C(=N/[O-])C(=O)N2 16121461 343043246 /nfs/dbraw/zinc/04/32/46/343043246.db2.gz CLCPDOODLNLAPB-UHFFFAOYSA-N -1 0 176.175 1.125 50 30 ADEARM C[C@H](NO)/C(=N\[O-])c1cccs1 15919651 343043257 /nfs/dbraw/zinc/04/32/57/343043257.db2.gz YRMIAEIJPCKYMA-AZGYBRILSA-N -1 0 186.236 1.294 50 30 ADEARM Cc1ccc(/C(=N\[O-])C(C)(C)NO)o1 16134045 343043432 /nfs/dbraw/zinc/04/34/32/343043432.db2.gz VWRRFEJYAQJLNM-CSKARUKUSA-N -1 0 198.222 1.524 50 30 ADEARM Cc1ccc2c(c1C)NC(=O)/C2=N\[O-] 17287862 343046383 /nfs/dbraw/zinc/04/63/83/343046383.db2.gz OIKFZVUNSNWSAD-UHFFFAOYSA-N -1 0 190.202 1.434 50 30 ADEARM Cc1cccc2c1NC(=O)/C2=N\[O-] 17719565 343047198 /nfs/dbraw/zinc/04/71/98/343047198.db2.gz ABYOCIIPFCSZNI-UHFFFAOYSA-N -1 0 176.175 1.125 50 30 ADEARM Cc1ccc(NC(=O)/C=N/[O-])cc1 18254961 343048390 /nfs/dbraw/zinc/04/83/90/343048390.db2.gz AEWRKRLVPROQRN-UXBLZVDNSA-N -1 0 178.191 1.394 50 30 in-vitro ADEARM Cc1ccc(C(=O)[O-])cc1C#N 34075639 343109674 /nfs/dbraw/zinc/10/96/74/343109674.db2.gz GWSXYSZAGOCSNP-UHFFFAOYSA-N -1 0 161.160 1.565 50 30 in-vitro ADEARM CC(C)[C@@H](S)C(=O)[O-] 34120083 343111300 /nfs/dbraw/zinc/11/13/00/343111300.db2.gz MTMDLUFMACHNQR-SCSAIBSYSA-N -1 0 134.200 1.025 50 30 in-vitro ADEARM Cc1cc(C(=O)[O-])cc(C)c1C#N 34203551 343113361 /nfs/dbraw/zinc/11/33/61/343113361.db2.gz DNOXFFNRMSJGBK-UHFFFAOYSA-N -1 0 175.187 1.873 50 30 ADEARM C[C@H](S)CCC(=O)[O-] 34500652 343120685 /nfs/dbraw/zinc/12/06/85/343120685.db2.gz NEAFWRKPYYJETG-BYPYZUCNSA-N -1 0 134.200 1.170 50 30 in-vitro ADEARM Cc1c(NCC#N)cccc1C(=O)[O-] 35287429 343131799 /nfs/dbraw/zinc/13/17/99/343131799.db2.gz JKWRDAHAMJNQAC-UHFFFAOYSA-N -1 0 190.202 1.629 50 30 in-vitro ADEARM Cc1ccc2c(c1)C(=O)C(=O)C=C2[O-] 36420222 343145354 /nfs/dbraw/zinc/14/53/54/343145354.db2.gz DOVXOBBHHJNXJH-UHFFFAOYSA-N -1 0 188.182 1.816 50 30 ADEARM Cc1cc(C#N)ccc1C(=O)[O-] 36458759 343146013 /nfs/dbraw/zinc/14/60/13/343146013.db2.gz NIDKGLRXRBFGEN-UHFFFAOYSA-N -1 0 161.160 1.565 50 30 in-vitro ADEARM Cc1cc(C#N)cc(C(=O)[O-])c1 36532682 343146710 /nfs/dbraw/zinc/14/67/10/343146710.db2.gz JHRJIRAJMCHQHV-UHFFFAOYSA-N -1 0 161.160 1.565 50 30 in-vitro ADEARM Cc1cc(C(=O)[O-])ccc1C#N 38415921 343188214 /nfs/dbraw/zinc/18/82/14/343188214.db2.gz LTRYUAZFLOGRLJ-UHFFFAOYSA-N -1 0 161.160 1.565 50 30 ADEARM C[C@H](C#N)Nc1ccccc1C(=O)[O-] 39083595 343197477 /nfs/dbraw/zinc/19/74/77/343197477.db2.gz FOQDXYNJJGJFPS-SSDOTTSWSA-N -1 0 190.202 1.709 50 30 ADEARM Cc1cccc2c1OCC/C2=N\[O-] 41199749 343231481 /nfs/dbraw/zinc/23/14/81/343231481.db2.gz TVQJSYUFKCDPTH-PKNBQFBNSA-N -1 0 177.203 1.956 50 30 ADEARM Cc1coc(C#N)c1C(=O)[O-] 43214794 343250482 /nfs/dbraw/zinc/25/04/82/343250482.db2.gz AZSXEMANPJSXAX-UHFFFAOYSA-N -1 0 151.121 1.158 50 30 ADEARM Cc1cc(C)c(C#N)c(C(=O)[O-])n1 43827564 343259836 /nfs/dbraw/zinc/25/98/36/343259836.db2.gz DHRWDLAYEMNOAZ-UHFFFAOYSA-N -1 0 176.175 1.268 50 30 ADEARM C[C@H](C(=O)[O-])c1cccc(C#N)c1 52233091 343302642 /nfs/dbraw/zinc/30/26/42/343302642.db2.gz ZDFFEXKTLFPELQ-ZETCQYMHSA-N -1 0 175.187 1.746 50 30 in-vitro ADEARM CCc1n[n-]c(=O)c(C#N)c1CC 57218758 343336618 /nfs/dbraw/zinc/33/66/18/343336618.db2.gz KKBDFDHBKIFPIO-UHFFFAOYSA-N -1 0 177.207 1.179 50 30 in-vitro ADEARM O=C([O-])/C(=N\O)c1ccc(Cl)cc1 59993099 343349779 /nfs/dbraw/zinc/34/97/79/343349779.db2.gz FFSIVJPBFDJWMO-YFHOEESVSA-N -1 0 199.593 1.603 50 30 ADEARM C[C@H](Cc1ccc(C#N)cc1)C(=O)[O-] 62711260 343377775 /nfs/dbraw/zinc/37/77/75/343377775.db2.gz PODRKIBRUMPBFE-MRVPVSSYSA-N -1 0 189.214 1.821 50 30 ADEARM O=C([O-])C#CCCc1ccccc1 70835991 343536054 /nfs/dbraw/zinc/53/60/54/343536054.db2.gz AZCSICZQXMVMBO-UHFFFAOYSA-N -1 0 174.199 1.707 50 30 ADEARM Cc1cc(C#N)cc(C(=O)[O-])c1N 71244725 343551360 /nfs/dbraw/zinc/55/13/60/343551360.db2.gz FYPIIMYXBCWBPQ-UHFFFAOYSA-N -1 0 176.175 1.147 50 30 in-vitro ADEARM Cc1[n-]c(=O)c(C#N)cc1Cl 75557189 343577935 /nfs/dbraw/zinc/57/79/35/343577935.db2.gz IEEIIJDVMMNPDI-UHFFFAOYSA-N -1 0 168.583 1.208 50 30 in-vitro ADEARM C[C@H](NC(=O)c1ccccc1)C(=O)[O-] 82068114 343595355 /nfs/dbraw/zinc/59/53/55/343595355.db2.gz UAQVHNZEONHPQG-ZETCQYMHSA-N -1 0 193.202 1.464 50 30 biogenic,in-vitro ADEARM CCc1ccc(C(=O)[O-])cc1C#N 82164072 343595888 /nfs/dbraw/zinc/59/58/88/343595888.db2.gz JPLFPDDKQRJMSH-UHFFFAOYSA-N -1 0 175.187 1.819 50 30 in-vitro ADEARM Cc1cc(Cl)c(C#N)c(=O)[n-]1 82401687 343601241 /nfs/dbraw/zinc/60/12/41/343601241.db2.gz SAPSRQJMZHFDOW-UHFFFAOYSA-N -1 0 168.583 1.208 50 30 in-vitro ADEARM N#Cc1cnc(Cl)c(C(=O)[O-])c1 88187408 343668626 /nfs/dbraw/zinc/66/86/26/343668626.db2.gz ISJINFXUEGJXTJ-UHFFFAOYSA-N -1 0 182.566 1.305 50 30 ADEARM C[C@H](C(=O)[O-])c1ccc(C#N)cc1 98086114 343704987 /nfs/dbraw/zinc/70/49/87/343704987.db2.gz YSVNGBYVEJEXGO-ZETCQYMHSA-N -1 0 175.187 1.746 50 30 ADEARM CC([O-])=C1C(=O)CC(C)(C)CC1=O 100008709 343708304 /nfs/dbraw/zinc/70/83/04/343708304.db2.gz INFBGIBBJNAITK-UHFFFAOYSA-N -1 0 182.219 1.777 50 30 in-vitro ADEARM CCc1ccc(NC(=O)/C=N\[O-])cc1 100094728 343710943 /nfs/dbraw/zinc/71/09/43/343710943.db2.gz NNFBHWYCGXMTCC-XFFZJAGNSA-N -1 0 192.218 1.648 50 30 ADEARM Cc1csc(/C(C#N)=N/[O-])n1 100146987 343711775 /nfs/dbraw/zinc/71/17/75/343711775.db2.gz CHOVGJJHNHSEPT-WEVVVXLNSA-N -1 0 167.193 1.153 50 30 ADEARM COc1ccc(OC)c(/C=N/[O-])c1 100237449 343713597 /nfs/dbraw/zinc/71/35/97/343713597.db2.gz PJDJPYGFERKCDR-UXBLZVDNSA-N -1 0 181.191 1.512 50 30 in-vitro ADEARM C[C@H](NO)/C(=N/[O-])c1cccs1 100314642 343715392 /nfs/dbraw/zinc/71/53/92/343715392.db2.gz YRMIAEIJPCKYMA-BKXSJQSLSA-N -1 0 186.236 1.294 50 30 ADEARM O=CC=C([O-])c1ccccc1 100365672 343715949 /nfs/dbraw/zinc/71/59/49/343715949.db2.gz KZHCVYMQWVJNEY-SREVYHEPSA-N -1 0 148.161 1.941 50 30 ADEARM [O-]/N=C(Cl)/C(Cl)=N/O 100439885 343716960 /nfs/dbraw/zinc/71/69/60/343716960.db2.gz KTQVJAPIQPIIPF-IOBHVTPZSA-N -1 0 156.956 1.039 50 30 ADEARM COc1ccccc1NC(=O)/C=N\[O-] 100469359 343717395 /nfs/dbraw/zinc/71/73/95/343717395.db2.gz XJTPRORZFBOGBA-POHAHGRESA-N -1 0 194.190 1.094 50 30 ADEARM CCCC([O-])=C1C(=O)C=C(C)OC1=O 100661229 343719811 /nfs/dbraw/zinc/71/98/11/343719811.db2.gz ZBZPXCSVZBFCKW-SECBINFHSA-N -1 0 196.202 1.002 50 30 ADEARM Cc1ccc(/C(=N/[O-])C(C)(C)NO)o1 100680581 343719818 /nfs/dbraw/zinc/71/98/18/343719818.db2.gz VWRRFEJYAQJLNM-NTMALXAHSA-N -1 0 198.222 1.524 50 30 ADEARM Cc1nn(C)cc1/C(=N/[O-])C(F)F 101523746 343724185 /nfs/dbraw/zinc/72/41/85/343724185.db2.gz DIIWCRIQJXTOEN-WDZFZDKYSA-N -1 0 189.165 1.172 50 30 ADEARM CC/C(=N/[O-])c1cnnc(SC)n1 102441287 343725935 /nfs/dbraw/zinc/72/59/35/343725935.db2.gz RCYVEPRKIIBJKZ-WZUFQYTHSA-N -1 0 198.251 1.182 50 30 ADEARM N#Cc1cccc([S@](=O)[O-])c1 113553422 343759368 /nfs/dbraw/zinc/75/93/68/343759368.db2.gz AURMZIJRHUXOOA-UHFFFAOYSA-N -1 0 167.189 1.139 50 30 ADEARM CN(C)c1cc(C#N)cc(C(=O)[O-])c1 117036507 343772213 /nfs/dbraw/zinc/77/22/13/343772213.db2.gz HPSVQVNWZVCAQW-UHFFFAOYSA-N -1 0 190.202 1.322 50 30 in-vitro ADEARM O=CC1=C([O-])c2ccc(Cl)cc2C1 127687304 343816959 /nfs/dbraw/zinc/81/69/59/343816959.db2.gz JTZVSLMCRXHHPD-ZETCQYMHSA-N -1 0 194.617 1.894 50 30 ADEARM N#Cc1c[n-]n(-c2ccccc2)c1=O 135616688 343965939 /nfs/dbraw/zinc/96/59/39/343965939.db2.gz GZFHGNADMYYJJJ-UHFFFAOYSA-N -1 0 185.186 1.037 50 30 ADEARM N#Cc1ccc(CCC(=O)[O-])c(F)c1 140137584 343998369 /nfs/dbraw/zinc/99/83/69/343998369.db2.gz UYFHEDUDZUHCBI-UHFFFAOYSA-N -1 0 193.177 1.715 50 30 ADEARM Cc1cc(C#N)cc(C)c1CC(=O)[O-] 142847482 344015261 /nfs/dbraw/zinc/01/52/61/344015261.db2.gz JFEIHSUESSYCAW-UHFFFAOYSA-N -1 0 189.214 1.802 50 30 ADEARM Cc1cc(C#N)cc(C)c1C(=O)[O-] 143927261 344023079 /nfs/dbraw/zinc/02/30/79/344023079.db2.gz DTIYQZWKQOIDBX-UHFFFAOYSA-N -1 0 175.187 1.873 50 30 ADEARM CC1(C)C[C@]1(C#N)C(=O)[O-] 145100125 344031462 /nfs/dbraw/zinc/03/14/62/344031462.db2.gz JASPGQAZRAUKQJ-ZETCQYMHSA-N -1 0 139.154 1.011 50 30 ADEARM N#CCc1cc([O-])ccc1[N+](=O)[O-] 148999916 344060998 /nfs/dbraw/zinc/06/09/98/344060998.db2.gz LUXNBNQLOOAEMT-UHFFFAOYSA-N -1 0 178.147 1.366 50 30 ADEARM CC(C=O)=C([O-])c1ccccc1F 160390936 344164410 /nfs/dbraw/zinc/16/44/10/344164410.db2.gz PBEHABPPWOTEJI-SSDOTTSWSA-N -1 0 180.178 1.843 50 30 ADEARM Cc1cc([N+](=O)[O-])cc(/C=N/[O-])c1O 216770685 344399011 /nfs/dbraw/zinc/39/90/11/344399011.db2.gz INYDYYWNTIOENO-RUDMXATFSA-N -1 0 196.162 1.417 50 30 ADEARM N#Cc1cc(Br)c[n-]c1=O 222151002 344449773 /nfs/dbraw/zinc/44/97/73/344449773.db2.gz WDBHNHKFISPCJF-SCSAIBSYSA-N -1 0 199.007 1.016 50 30 ADEARM N#Cc1cc(Br)c[n-]c1=O 222150937 344449845 /nfs/dbraw/zinc/44/98/45/344449845.db2.gz WDBHNHKFISPCJF-BYPYZUCNSA-N -1 0 199.007 1.016 50 30 ADEARM C[Si](C)(C)C#CC1(C(=O)[O-])CC1 225058596 344476458 /nfs/dbraw/zinc/47/64/58/344476458.db2.gz HZGALDCSOVHAQW-UHFFFAOYSA-N -1 0 182.295 1.732 50 30 ADEARM N#Cc1cnc2cccc([O-])c2c1 238726895 344822085 /nfs/dbraw/zinc/82/20/85/344822085.db2.gz OFWJAZNSMSFYCE-UHFFFAOYSA-N -1 0 170.171 1.812 50 30 ADEARM Cc1csc(C(C#N)=N[O-])n1 252581610 344903207 /nfs/dbraw/zinc/90/32/07/344903207.db2.gz CHOVGJJHNHSEPT-UHFFFAOYSA-N -1 0 167.193 1.153 50 30 ADEARM CC(=NO)[C@H]1C[C@@H](C(=O)[O-])C1(C)C 252716485 344910318 /nfs/dbraw/zinc/91/03/18/344910318.db2.gz YOIRZJVLRCWQHH-RQJHMYQMSA-N -1 0 185.223 1.583 50 30 ADEARM Cc1cccc(NC(=O)C=N[O-])c1C 254303700 344935284 /nfs/dbraw/zinc/93/52/84/344935284.db2.gz PRPGCAGEBHARKN-UHFFFAOYSA-N -1 0 192.218 1.702 50 30 ADEARM CC(=O)C(=N[O-])c1ccccc1 254468441 344935851 /nfs/dbraw/zinc/93/58/51/344935851.db2.gz YQHWURFNAULYNW-UHFFFAOYSA-N -1 0 163.176 1.454 50 30 ADEARM C#CC[C@]1(C(=O)[O-])CCCCO1 306305702 345185430 /nfs/dbraw/zinc/18/54/30/345185430.db2.gz MDFLTXJOTRVNMR-SECBINFHSA-N -1 0 168.192 1.034 50 30 ADEARM C#CC[C@@]1(C(=O)[O-])CCCCO1 306305703 345185434 /nfs/dbraw/zinc/18/54/34/345185434.db2.gz MDFLTXJOTRVNMR-VIFPVBQESA-N -1 0 168.192 1.034 50 30 ADEARM N#Cc1cnc(Cl)cc1C(=O)[O-] 306515914 345386988 /nfs/dbraw/zinc/38/69/88/345386988.db2.gz ALFPZPBZMPOWIA-UHFFFAOYSA-N -1 0 182.566 1.305 50 30 ADEARM CCSc1nc(=O)[n-]c(C)c1C#N 307678406 346178227 /nfs/dbraw/zinc/17/82/27/346178227.db2.gz KOKFGNGLDWHKOT-UHFFFAOYSA-N -1 0 195.247 1.474 50 30 ADEARM Cc1cc(F)ccc1NC(=O)C=N[O-] 379398695 346516387 /nfs/dbraw/zinc/51/63/87/346516387.db2.gz YCKUALHNSOMJPK-UHFFFAOYSA-N -1 0 196.181 1.533 50 30 ADEARM CC(=NO)[C@@H]1C[C@H](C(=O)[O-])C1(C)C 383552621 346536504 /nfs/dbraw/zinc/53/65/04/346536504.db2.gz YOIRZJVLRCWQHH-NKWVEPMBSA-N -1 0 185.223 1.583 50 30 ADEARM CC(=NO)[C@H]1C[C@H](C(=O)[O-])C1(C)C 388285058 346549344 /nfs/dbraw/zinc/54/93/44/346549344.db2.gz YOIRZJVLRCWQHH-RNFRBKRXSA-N -1 0 185.223 1.583 50 30 ADEARM CC(=NO)[C@@H]1C[C@@H](C(=O)[O-])C1(C)C 388285057 346549543 /nfs/dbraw/zinc/54/95/43/346549543.db2.gz YOIRZJVLRCWQHH-BQBZGAKWSA-N -1 0 185.223 1.583 50 30 ADEARM C=C[C@@](C)(O)CC/C=C(\C)C(=O)[O-] 409444134 346709145 /nfs/dbraw/zinc/70/91/45/346709145.db2.gz SSKWMOQUUQAJGV-QEHWCHDUSA-N -1 0 184.235 1.735 50 30 biogenic,in-vitro ADEARM Cc1cccc(C(=O)[O-])c1C#CCO 536951621 346711905 /nfs/dbraw/zinc/71/19/05/346711905.db2.gz XONGARIWCFAJLP-UHFFFAOYSA-N -1 0 190.198 1.037 50 30 ADEARM COC(=O)N=c1s[n-]c(C)c1C#N 584883106 346751166 /nfs/dbraw/zinc/75/11/66/346751166.db2.gz YSTYLPLMRNIDGJ-UHFFFAOYSA-N -1 0 197.219 1.502 50 30 ADEARM C[C@@]1(C#CC(=O)[O-])CC1(Cl)Cl 77084 351269701 /nfs/dbraw/zinc/26/97/01/351269701.db2.gz UTBZSIVDVZZJAF-ZCFIWIBFSA-N -1 0 193.029 1.658 50 30 ADEARM CCSc1[n-]c(=O)cc(C)c1C#N 181707 351273809 /nfs/dbraw/zinc/27/38/09/351273809.db2.gz WCZKYWLEFLNYLH-UHFFFAOYSA-N -1 0 194.259 1.667 50 30 ADEARM C[C@@](C#N)(Cc1ccccc1)C(=O)[O-] 391631 351277556 /nfs/dbraw/zinc/27/75/56/351277556.db2.gz XOKVFRWKAZRXOS-NSHDSACASA-N -1 0 189.214 1.844 50 30 ADEARM O=[P@@]([O-])(O)C#Cc1ccccc1 2556260 351310896 /nfs/dbraw/zinc/31/08/96/351310896.db2.gz NBUGGOCWWMRVRX-UHFFFAOYSA-N -1 0 182.115 1.173 50 30 ADEARM O=c1[nH]c2ccccc2cc1/C=N/O 3445915 351318093 /nfs/dbraw/zinc/31/80/93/351318093.db2.gz NEVZQDWMLBBTEW-IZZDOVSWSA-N -1 0 188.186 1.336 50 30 ADEARM C[C@@H](Oc1ccc(C#N)cc1)C(=O)[O-] 4200452 351324952 /nfs/dbraw/zinc/32/49/52/351324952.db2.gz KXNITAHHTSHYPY-SSDOTTSWSA-N -1 0 191.186 1.410 50 30 in-vitro ADEARM CCOCc1cc(C)[n-]c(=O)c1C#N 8584647 351356009 /nfs/dbraw/zinc/35/60/09/351356009.db2.gz NFLFYAQXZHFLQE-UHFFFAOYSA-N -1 0 192.218 1.092 50 30 ADEARM C[C@@]1(/C=N/O)CS/C(=N/O)S1 12484146 351365054 /nfs/dbraw/zinc/36/50/54/351365054.db2.gz FZXAUQGVQWPGAR-AXMVAOOFSA-N -1 0 192.265 1.430 50 30 ADEARM C[C@@H](Oc1ccccc1C#N)C(=O)[O-] 12879510 351366133 /nfs/dbraw/zinc/36/61/33/351366133.db2.gz YLFLLMBBLIDQNI-SSDOTTSWSA-N -1 0 191.186 1.410 50 30 in-vitro ADEARM CC(C)(NO)/C(=N\[O-])c1ccccc1 13139305 351367703 /nfs/dbraw/zinc/36/77/03/351367703.db2.gz FLVMMVWWXZODIT-LUAWRHEFSA-N -1 0 194.234 1.622 50 30 ADEARM O=[N+]([O-])c1ccc(O)c(/C=N/[O-])c1 16385656 351380548 /nfs/dbraw/zinc/38/05/48/351380548.db2.gz DVBKBUGAIYQNOE-XBXARRHUSA-N -1 0 182.135 1.109 50 30 ADEARM CC(C)(O)/C(=N\[O-])c1cccs1 17118310 351382771 /nfs/dbraw/zinc/38/27/71/351382771.db2.gz VVVLZUIOCLZYGB-CLFYSBASSA-N -1 0 185.248 1.697 50 30 ADEARM N#Cc1ccccc1SCC(=O)[O-] 20075556 351400180 /nfs/dbraw/zinc/40/01/80/351400180.db2.gz XJMOBJCTKKHPTE-UHFFFAOYSA-N -1 0 193.227 1.735 50 30 in-vitro ADEARM N#Cc1ccccc1[S-] 20075427 351400207 /nfs/dbraw/zinc/40/02/07/351400207.db2.gz AOYOBWSGCQMROU-UHFFFAOYSA-N -1 0 135.191 1.847 50 30 in-vitro ADEARM O=C([O-])C#Cc1ccc(F)cc1 32006259 351424513 /nfs/dbraw/zinc/42/45/13/351424513.db2.gz YFYQXNQRGCVMRV-UHFFFAOYSA-N -1 0 164.135 1.262 50 30 in-vitro ADEARM O=C([O-])C#Cc1cccs1 32005689 351424769 /nfs/dbraw/zinc/42/47/69/351424769.db2.gz XOLCGOHVBZMILJ-UHFFFAOYSA-N -1 0 152.174 1.184 50 30 in-vitro ADEARM C[C@@H](S)CCC(=O)[O-] 34500655 351441877 /nfs/dbraw/zinc/44/18/77/351441877.db2.gz NEAFWRKPYYJETG-SCSAIBSYSA-N -1 0 134.200 1.170 50 30 in-vitro ADEARM CC(C)(S)CCC(=O)[O-] 35854880 351454972 /nfs/dbraw/zinc/45/49/72/351454972.db2.gz SYIFSIGCMOMQRB-UHFFFAOYSA-N -1 0 148.227 1.560 50 30 in-vitro ADEARM CCOc1ccc(C(=O)[O-])cc1C#N 36196370 351455701 /nfs/dbraw/zinc/45/57/01/351455701.db2.gz PNGOHGRLVRKADR-UHFFFAOYSA-N -1 0 191.186 1.655 50 30 ADEARM O=CC1=C([O-])c2ccccc2CC1 36524799 351457493 /nfs/dbraw/zinc/45/74/93/351457493.db2.gz UGOXYXBNKXBHAB-VIFPVBQESA-N -1 0 174.199 1.631 50 30 ADEARM N#CC=C([O-])c1cccc(C#N)c1 39956887 351503948 /nfs/dbraw/zinc/50/39/48/351503948.db2.gz CWULKMSXLFIFKW-UHFFFAOYSA-N -1 0 170.171 1.655 50 30 in-vitro ADEARM CC(C)(C)CC#CC(=O)[O-] 70651666 351605615 /nfs/dbraw/zinc/60/56/15/351605615.db2.gz JNUHCWCASOFEJM-UHFFFAOYSA-N -1 0 140.182 1.511 50 30 ADEARM N#CC1(C(=O)[O-])CC2(CC2)C1 83174295 351643594 /nfs/dbraw/zinc/64/35/94/351643594.db2.gz UZUMMLOFCGBJEE-UHFFFAOYSA-N -1 0 151.165 1.155 50 30 ADEARM CCOc1nc([O-])c(C#N)s1 90473319 351665516 /nfs/dbraw/zinc/66/55/16/351665516.db2.gz PMGJBSHMCHYQKW-UHFFFAOYSA-N -1 0 170.193 1.119 50 30 in-vitro ADEARM CCN1C(=O)/C(=N\[O-])c2ccccc21 95201959 351670443 /nfs/dbraw/zinc/67/04/43/351670443.db2.gz OPUVNDVXNQKCMG-LUAWRHEFSA-N -1 0 190.202 1.231 50 30 ADEARM CC(C)(NO)/C(=N/[O-])c1ccccc1 95917766 351675745 /nfs/dbraw/zinc/67/57/45/351675745.db2.gz FLVMMVWWXZODIT-PKNBQFBNSA-N -1 0 194.234 1.622 50 30 ADEARM C=C[C@](C)(CCOC)C(=O)[O-] 95942449 351677504 /nfs/dbraw/zinc/67/75/04/351677504.db2.gz NCVXDUBYZGLKPW-MRVPVSSYSA-N -1 0 158.197 1.300 50 30 in-vitro ADEARM O=[S@@]1CC/C(=N\[O-])c2ccccc21 96901453 351684265 /nfs/dbraw/zinc/68/42/65/351684265.db2.gz AJBLNDZWBXQAKI-FROQITRMSA-N -1 0 195.243 1.376 50 30 ADEARM O=[S@]1CC/C(=N\[O-])c2ccccc21 96901452 351684721 /nfs/dbraw/zinc/68/47/21/351684721.db2.gz AJBLNDZWBXQAKI-AORWBKJGSA-N -1 0 195.243 1.376 50 30 ADEARM O=[N+]([O-])c1ccc(/C=N/[O-])cc1 100015059 351686883 /nfs/dbraw/zinc/68/68/83/351686883.db2.gz WTLPAVBACRIHHC-VMPITWQZSA-N -1 0 166.136 1.403 50 30 ADEARM O=[N+]([O-])c1ccccc1/C=N/[O-] 100019344 351687117 /nfs/dbraw/zinc/68/71/17/351687117.db2.gz IHMGDCCTWRRUDX-VMPITWQZSA-N -1 0 166.136 1.403 50 30 in-vitro ADEARM O=C(/C(Cl)=N/[O-])c1ccccc1 100039983 351687888 /nfs/dbraw/zinc/68/78/88/351687888.db2.gz UTZRQMJFOAZBOW-NTMALXAHSA-N -1 0 183.594 1.896 50 30 ADEARM O=CC1=C([O-])c2ccccc2CC1 100066585 351689135 /nfs/dbraw/zinc/68/91/35/351689135.db2.gz UGOXYXBNKXBHAB-SECBINFHSA-N -1 0 174.199 1.631 50 30 ADEARM O=[N+]([O-])c1cccc(/C=N\[O-])c1 100423610 351696181 /nfs/dbraw/zinc/69/61/81/351696181.db2.gz GQMMRLBWXCGBEV-YVMONPNESA-N -1 0 166.136 1.403 50 30 ADEARM [O-]N=C1CCOc2ccc(F)cc21 242592245 351828375 /nfs/dbraw/zinc/82/83/75/351828375.db2.gz OOCJVKPPHVLPIM-UHFFFAOYSA-N -1 0 181.166 1.787 50 30 ADEARM [O-]N=Cc1ccco1 242687870 351828860 /nfs/dbraw/zinc/82/88/60/351828860.db2.gz UYTMLDBQFLIQJA-UHFFFAOYSA-N -1 0 111.100 1.088 50 30 ADEARM [O-]N=Cc1cnn(-c2ccccc2)n1 242723156 351829366 /nfs/dbraw/zinc/82/93/66/351829366.db2.gz YEVBSIJRKZOGJB-UHFFFAOYSA-N -1 0 188.190 1.075 50 30 ADEARM [O-]N=Cc1cc(Cl)ccc1O 250741065 351833359 /nfs/dbraw/zinc/83/33/59/351833359.db2.gz FXAILOLNECSGMI-UHFFFAOYSA-N -1 0 171.583 1.854 50 30 ADEARM [O-]N=C1CCOc2ccccc21 252369984 351838094 /nfs/dbraw/zinc/83/80/94/351838094.db2.gz LOWLISSVPQGXNV-UHFFFAOYSA-N -1 0 163.176 1.647 50 30 ADEARM [O-]N=C1CCOc2c(F)cccc21 252586211 351840544 /nfs/dbraw/zinc/84/05/44/351840544.db2.gz OFOMMTJRFCSXNT-UHFFFAOYSA-N -1 0 181.166 1.787 50 30 ADEARM ON=C(Cl)c1ccncc1 252537731 351840762 /nfs/dbraw/zinc/84/07/62/351840762.db2.gz MDPQIKOFLZQPLB-UHFFFAOYSA-N -1 0 156.572 1.456 50 30 ADEARM Cc1cc(=O)[n-]c(N=NCC(C)C)n1 254409031 351847008 /nfs/dbraw/zinc/84/70/08/351847008.db2.gz TXSXLZCDJHTVGF-UHFFFAOYSA-N -1 0 194.238 1.544 50 30 ADEARM N#CCC1(C(=O)[O-])CCC1 258518813 351863693 /nfs/dbraw/zinc/86/36/93/351863693.db2.gz LZDGRSPFCNYUQU-UHFFFAOYSA-N -1 0 139.154 1.155 50 30 ADEARM C=CCC1(C(=O)[O-])CC=CC1 575479598 352301097 /nfs/dbraw/zinc/30/10/97/352301097.db2.gz UECNTAYRDVQABL-UHFFFAOYSA-N -1 0 152.193 1.984 50 30 ADEARM CC(C)N=Nc1cc(C(=O)[O-])ccn1 98086064 371657294 /nfs/dbraw/zinc/65/72/94/371657294.db2.gz LFMMLZUHQYAYHI-UHFFFAOYSA-N -1 0 193.206 1.588 50 30 ADEARM N#Cc1ccc(C(=O)[O-])c(Cl)n1 238661395 371730721 /nfs/dbraw/zinc/73/07/21/371730721.db2.gz AQQPSOFXRJPCIR-UHFFFAOYSA-N -1 0 182.566 1.305 50 30 ADEARM Cc1ccc(NC(=O)C=N[O-])cc1 254876578 371737552 /nfs/dbraw/zinc/73/75/52/371737552.db2.gz AEWRKRLVPROQRN-UHFFFAOYSA-N -1 0 178.191 1.394 50 30 ADEARM [CH2]C(=C)C 256108915 371739220 /nfs/dbraw/zinc/73/92/20/371739220.db2.gz LJXPWUAAAAXJBX-UHFFFAOYSA-N -1 0 55.100 1.397 50 30 ADEARM Cc1cccc2c1/C(=N\[O-])C(=O)N2 44928734 409361787 /nfs/dbraw/zinc/36/17/87/409361787.db2.gz GGSZAJSMPSBGSE-UHFFFAOYSA-N -1 0 176.175 1.125 50 30 ADEARM O=C1Nc2cccc(Cl)c2/C1=N/[O-] 44928736 409363583 /nfs/dbraw/zinc/36/35/83/409363583.db2.gz BKTUBFJPFODDNY-UHFFFAOYSA-N -1 0 196.593 1.470 50 30 ADEARM CCOc1c(/C=N/[O-])cccc1OC 100011040 409441047 /nfs/dbraw/zinc/44/10/47/409441047.db2.gz FXUOZUMZNHTMTJ-YRNVUSSQSA-N -1 0 195.218 1.902 50 30 in-vitro ADEARM Cc1ccc(C)c2c1NC(=O)/C2=N/[O-] 108510862 409461238 /nfs/dbraw/zinc/46/12/38/409461238.db2.gz YDCBCGWQSPDDNM-UHFFFAOYSA-N -1 0 190.202 1.434 50 30 ADEARM N#C[C@@H]1CCC[C@H](CC(=O)[O-])C1 74336658 573325175 /nfs/dbraw/zinc/32/51/75/573325175.db2.gz ZUHZXCWLAYQRPX-JGVFFNPUSA-N -1 0 167.208 1.791 50 30 ADEARM N#C[C@H]1CCC[C@@H](CC(=O)[O-])C1 74336670 573325706 /nfs/dbraw/zinc/32/57/06/573325706.db2.gz ZUHZXCWLAYQRPX-SFYZADRCSA-N -1 0 167.208 1.791 50 30 ADEARM N#C[C@@H]1CCC[C@@H](CC(=O)[O-])C1 74336663 573326211 /nfs/dbraw/zinc/32/62/11/573326211.db2.gz ZUHZXCWLAYQRPX-HTQZYQBOSA-N -1 0 167.208 1.791 50 30 ADEARM N#C[C@H]1CCC[C@H](CC(=O)[O-])C1 74336666 573326308 /nfs/dbraw/zinc/32/63/08/573326308.db2.gz ZUHZXCWLAYQRPX-YUMQZZPRSA-N -1 0 167.208 1.791 50 30 ADEARM N#C[C@H]1CC[C@H](CC(=O)[O-])C1 74343196 573331495 /nfs/dbraw/zinc/33/14/95/573331495.db2.gz HHTWDCOTFGRATD-BQBZGAKWSA-N -1 0 153.181 1.401 50 30 ADEARM C=CCOc1ccccc1C(=O)[O-] 2566573 519068337 /nfs/dbraw/zinc/06/83/37/519068337.db2.gz XPWMIGFSEWFXEZ-UHFFFAOYSA-N -1 0 178.187 1.950 50 30 in-vitro ADEARM CC(=O)/C(=N\[O-])C(C)C 16323427 519353343 /nfs/dbraw/zinc/35/33/43/519353343.db2.gz KKWRXTVMYYRSMZ-SREVYHEPSA-N -1 0 129.159 1.062 50 30 ADEARM CCOc1c(C=N[O-])cccc1OC 250376009 631161757 /nfs/dbraw/zinc/16/17/57/631161757.db2.gz FXUOZUMZNHTMTJ-UHFFFAOYSA-N -1 0 195.218 1.902 50 30 ADEARM N#Cc1ccc([O-])cc1[N+](=O)[O-] 83138188 526667668 /nfs/dbraw/zinc/66/76/68/526667668.db2.gz LQRAMXMRWNDIMB-UHFFFAOYSA-N -1 0 164.120 1.172 50 30 ADEARM C=CCOC(=O)N=c1s[n-]nc1C 5534030 526684774 /nfs/dbraw/zinc/68/47/74/526684774.db2.gz IQRKMHZBFOMGRY-UHFFFAOYSA-N -1 0 199.235 1.581 50 30 ADEARM N#Cc1ccccc1C(F)(F)C(=O)[O-] 238676328 526735909 /nfs/dbraw/zinc/73/59/09/526735909.db2.gz ZJVPATRQHSTMRP-UHFFFAOYSA-N -1 0 197.140 1.735 50 30 ADEARM O=C([O-])C#Cc1cccc(Cl)c1 1600343 527550216 /nfs/dbraw/zinc/55/02/16/527550216.db2.gz FRTZPNZKFMZQDR-UHFFFAOYSA-N -1 0 180.590 1.776 50 30 in-vitro ADEARM