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757199044 /nfs/dbraw/zinc/19/90/44/757199044.db2.gz DPJIDDWJNGJFNT-UHFFFAOYSA-N -1 0 181.191 0.991 50 0 ACAARM COCCC[C@@H](NC(C)=O)C(=O)[O-] 69552781 572115601 /nfs/dbraw/zinc/11/56/01/572115601.db2.gz FRZAFCAUDYBIEF-SSDOTTSWSA-N -1 0 189.211 0.002 50 0 ACAARM CC(=O)N[C@H](CC(=O)[O-])C(C)C 82502728 572035004 /nfs/dbraw/zinc/03/50/04/572035004.db2.gz HGNURKCTRTYYHD-SSDOTTSWSA-N -1 0 173.212 0.622 50 0 ACAARM O=C([O-])[C@H](F)n1cccn1 88126726 573076867 /nfs/dbraw/zinc/07/68/67/573076867.db2.gz MSCKAZKGYFCKDA-SCSAIBSYSA-N -1 0 144.105 0.436 50 0 ACAARM C[C@H]1[C@@H](C)[C@@H]1C(=O)[O-] 104696992 573198946 /nfs/dbraw/zinc/19/89/46/573198946.db2.gz VEQMUQZKBLIXLT-SCDXWVJYSA-N -1 0 114.144 0.973 50 0 ACAARM O=C([O-])COCC1CCC1 104710344 573214467 /nfs/dbraw/zinc/21/44/67/573214467.db2.gz XQRSXUWQCXPSJS-UHFFFAOYSA-N -1 0 144.170 0.888 50 0 ACAARM CC(C)(CO)CCC(=O)[O-] 104714102 573214603 /nfs/dbraw/zinc/21/46/03/573214603.db2.gz RAFJTJDWOLSPLN-UHFFFAOYSA-N -1 0 146.186 0.870 50 0 ACAARM CC1(C)CC(O)(C(=O)[O-])C1 104724712 573218406 /nfs/dbraw/zinc/21/84/06/573218406.db2.gz AYVWOXFLVDZWOH-UHFFFAOYSA-N -1 0 144.170 0.622 50 0 ACAARM Cc1nnc([C@@H]2[C@H](C(=O)[O-])C2(C)C)[nH]1 82923672 573284546 /nfs/dbraw/zinc/28/45/46/573284546.db2.gz ADDPQRKRTBMZBC-NTSWFWBYSA-N -1 0 195.222 0.937 50 0 ACAARM CC1(C)[C@@H](c2nc(N)n[nH]2)[C@H]1C(=O)[O-] 82923655 573284721 /nfs/dbraw/zinc/28/47/21/573284721.db2.gz HBODYXYCTGSNIY-DMTCNVIQSA-N -1 0 196.210 0.211 50 0 ACAARM O=c1cc(C2CC2)[nH][nH]1 101038373 571976103 /nfs/dbraw/zinc/97/61/03/571976103.db2.gz NDQDORROJIYSBZ-UHFFFAOYSA-N -1 0 124.143 0.272 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCCc2ccnn21 107329505 573526467 /nfs/dbraw/zinc/52/64/67/573526467.db2.gz AZTZOVYXLBVKMO-ZETCQYMHSA-N -1 0 166.180 0.845 50 0 ACAARM Cc1nn(C)cc1[C@H](C)C(=O)[O-] 82853467 573236697 /nfs/dbraw/zinc/23/66/97/573236697.db2.gz FDXHXPZBABPMQV-YFKPBYRVSA-N -1 0 168.196 0.917 50 0 ACAARM O=C([O-])c1ccc2c(c1)CCNC2=O 116121972 573244033 /nfs/dbraw/zinc/24/40/33/573244033.db2.gz ARTKUMVVHVMUJW-UHFFFAOYSA-N -1 0 191.186 0.671 50 0 ACAARM O=C([O-])C[C@@H]1CCn2cncc2C1 74303866 573312460 /nfs/dbraw/zinc/31/24/60/573312460.db2.gz GPGYWAUYOJUXIY-SSDOTTSWSA-N -1 0 180.207 0.920 50 0 ACAARM O=C([O-])c1ccc2cnnn2c1 107120185 573356219 /nfs/dbraw/zinc/35/62/19/573356219.db2.gz LHVIMWOPHNQLNW-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 ACAARM Cn1ccc(-n2cnc(C(=O)[O-])c2)n1 86782058 573621949 /nfs/dbraw/zinc/62/19/49/573621949.db2.gz CJVFVBJENHBBOL-UHFFFAOYSA-N -1 0 192.178 0.304 50 0 ACAARM O=C([O-])[C@@]1(F)CCCOC1 108281850 573719556 /nfs/dbraw/zinc/71/95/56/573719556.db2.gz JONVIQXGNQIVEH-ZCFIWIBFSA-N -1 0 148.133 0.590 50 0 ACAARM CC(C)[C@@H](C(=O)[O-])c1nc[nH]n1 108287786 573736023 /nfs/dbraw/zinc/73/60/23/573736023.db2.gz NRZRFCYMYYPTFR-RXMQYKEDSA-N -1 0 169.184 0.629 50 0 ACAARM O=C([O-])CO[C@@H]1CCCOC1 108367226 573778700 /nfs/dbraw/zinc/77/87/00/573778700.db2.gz PYLFZGBAIQDVIT-ZCFIWIBFSA-N -1 0 160.169 0.267 50 0 ACAARM Cc1ncccc1OCC(=O)[O-] 87153615 573802167 /nfs/dbraw/zinc/80/21/67/573802167.db2.gz JIZGSBJBOOWPKV-UHFFFAOYSA-N -1 0 167.164 0.853 50 0 ACAARM CC1(C)OC(=O)C=C1[O-] 101704967 573879944 /nfs/dbraw/zinc/87/99/44/573879944.db2.gz DQOQTAIZIDYCLB-UHFFFAOYSA-N -1 0 128.127 0.764 50 0 ACAARM CCc1nc(C)c(F)c(=O)[n-]1 85005103 573947529 /nfs/dbraw/zinc/94/75/29/573947529.db2.gz ZCNBRUADFOUHKN-UHFFFAOYSA-N -1 0 156.160 0.780 50 0 ACAARM Cc1cccc(-c2nn[n-]n2)c1N 103608972 1422290799 /nfs/dbraw/zinc/29/07/99/1422290799.db2.gz KQMVZIZHBWZRTL-UHFFFAOYSA-N -1 0 175.195 0.757 50 0 ACAARM C1CC[C@@H](CCc2nn[n-]n2)OC1 95126441 1423234647 /nfs/dbraw/zinc/23/46/47/1423234647.db2.gz ZIWCHSOHNCPCGA-ZETCQYMHSA-N -1 0 182.227 0.701 50 0 ACAARM CCn1ccnc1Cc1nn[n-]n1 59955451 1423238769 /nfs/dbraw/zinc/23/87/69/1423238769.db2.gz WXRVLSYKBAAKAL-UHFFFAOYSA-N -1 0 178.199 0.007 50 0 ACAARM O=C(Nc1nnn[n-]1)c1cccs1 3190730 1423325507 /nfs/dbraw/zinc/32/55/07/1423325507.db2.gz RQGZKJTVPNOCHG-UHFFFAOYSA-N -1 0 195.207 0.514 50 0 ACAARM Cc1ncccc1Cc1nnn[n-]1 95328486 1423325584 /nfs/dbraw/zinc/32/55/84/1423325584.db2.gz CCZGCVJMNDONBR-UHFFFAOYSA-N -1 0 175.195 0.494 50 0 ACAARM Cc1nc(Cc2nnn[n-]2)cs1 55273391 1423339865 /nfs/dbraw/zinc/33/98/65/1423339865.db2.gz FHCAODMOAUKHGI-UHFFFAOYSA-N -1 0 181.224 0.555 50 0 ACAARM Nc1cc(F)ccc1-c1nn[n-]n1 95219688 1423340312 /nfs/dbraw/zinc/34/03/12/1423340312.db2.gz WUFUMDUWZLPVGD-UHFFFAOYSA-N -1 0 179.158 0.588 50 0 ACAARM c1ccc(-c2nn[n-]n2)nc1 4291294 1423349003 /nfs/dbraw/zinc/34/90/03/1423349003.db2.gz LQWXEEDCMLEVHU-UHFFFAOYSA-N -1 0 147.141 0.262 50 0 ACAARM Nc1ccccc1Cc1nnn[n-]1 82529340 1423371370 /nfs/dbraw/zinc/37/13/70/1423371370.db2.gz NTAGUDUJVOMTLN-UHFFFAOYSA-N -1 0 175.195 0.373 50 0 ACAARM C1CC(c2nn[n-]n2)CCO1 68955593 1423385132 /nfs/dbraw/zinc/38/51/32/1423385132.db2.gz KLYXNSLEWHBVKK-UHFFFAOYSA-N -1 0 154.173 0.094 50 0 ACAARM Cc1cc(C)nc(-c2nn[n-]n2)c1 95211277 1423387333 /nfs/dbraw/zinc/38/73/33/1423387333.db2.gz YLYSZDUCNYLZIV-UHFFFAOYSA-N -1 0 175.195 0.879 50 0 ACAARM CC(C)n1ccc(Cc2nnn[n-]2)n1 82866499 1423430750 /nfs/dbraw/zinc/43/07/50/1423430750.db2.gz NXVRLZSQZOHYCQ-UHFFFAOYSA-N -1 0 192.226 0.568 50 0 ACAARM Cc1ccc(-c2nn[n-]n2)nc1C 95213136 1423459485 /nfs/dbraw/zinc/45/94/85/1423459485.db2.gz RONUJJSSXIMYSF-UHFFFAOYSA-N -1 0 175.195 0.879 50 0 ACAARM O=C(Nc1nn[n-]n1)C1CCCCC1 484207 1423477385 /nfs/dbraw/zinc/47/73/85/1423477385.db2.gz PBCORYRBSZRUEG-UHFFFAOYSA-N -1 0 195.226 0.719 50 0 ACAARM O=C([O-])COC1CC=CC1 1225022548 764282084 /nfs/dbraw/zinc/28/20/84/764282084.db2.gz QCRULEXMJMOBFM-UHFFFAOYSA-N -1 0 142.154 0.806 50 0 ACAARM CC[C@H](C)c1nn[n-]n1 20217446 1423481494 /nfs/dbraw/zinc/48/14/94/1423481494.db2.gz YBKMJJDSCFOAMY-BYPYZUCNSA-N -1 0 126.163 0.713 50 0 ACAARM Oc1ccccc1-c1nnn[n-]1 12359456 1423484293 /nfs/dbraw/zinc/48/42/93/1423484293.db2.gz FPUQYVARGFDCGZ-UHFFFAOYSA-N -1 0 162.152 0.572 50 0 in-vitro ACAARM Cc1nc(Cc2nnn[n-]2)sc1C 87391617 1423507135 /nfs/dbraw/zinc/50/71/35/1423507135.db2.gz QQBVDUXEWMHLDL-UHFFFAOYSA-N -1 0 195.251 0.864 50 0 ACAARM C1CO[C@@H](c2nn[n-]n2)C1 83710213 1423523427 /nfs/dbraw/zinc/52/34/27/1423523427.db2.gz ZNBBOXSLVTZCDT-SCSAIBSYSA-N -1 0 140.146 0.051 50 0 ACAARM COc1ncccc1-c1nn[n-]n1 95191057 1423557623 /nfs/dbraw/zinc/55/76/23/1423557623.db2.gz GKEFJPRVDQOPKF-UHFFFAOYSA-N -1 0 177.167 0.270 50 0 ACAARM Fc1ccccc1OCc1nn[n-]n1 4728195 1423567985 /nfs/dbraw/zinc/56/79/85/1423567985.db2.gz QLQRUZOLCDSVAU-UHFFFAOYSA-N -1 0 194.169 0.918 50 0 ACAARM CSCc1nn[n-]n1 29866017 1423570459 /nfs/dbraw/zinc/57/04/59/1423570459.db2.gz PVNCBHGCLJCSRT-UHFFFAOYSA-N -1 0 130.176 0.063 50 0 in-vitro ACAARM C1CSC[C@H](c2nn[n-]n2)O1 86986082 1423582616 /nfs/dbraw/zinc/58/26/16/1423582616.db2.gz YULIKEGKEKAMCN-SCSAIBSYSA-N -1 0 172.213 0.004 50 0 ACAARM O=c1[n-]nnn1-c1cccc(F)c1 261508560 1423590433 /nfs/dbraw/zinc/59/04/33/1423590433.db2.gz UQRJCIVXFYCUDV-UHFFFAOYSA-N -1 0 180.142 0.095 50 0 ACAARM OCc1cccc(-c2nn[n-]n2)c1 12359333 1423594809 /nfs/dbraw/zinc/59/48/09/1423594809.db2.gz YGESRLFHDANLIL-UHFFFAOYSA-N -1 0 176.179 0.359 50 0 in-vitro ACAARM CCc1nc(Cc2nnn[n-]2)cs1 95178153 1423619183 /nfs/dbraw/zinc/61/91/83/1423619183.db2.gz COYHLKPIEWLFBH-UHFFFAOYSA-N -1 0 195.251 0.809 50 0 ACAARM Nc1cc(-c2nnn[n-]2)ccc1O 12428581 1423635607 /nfs/dbraw/zinc/63/56/07/1423635607.db2.gz IUSKMTQDKVIDPS-UHFFFAOYSA-N -1 0 177.167 0.155 50 0 ACAARM C1CS[C@@H](c2nn[n-]n2)C1 87699630 1423639186 /nfs/dbraw/zinc/63/91/86/1423639186.db2.gz HLKHXABCABPKGH-SCSAIBSYSA-N -1 0 156.214 0.768 50 0 ACAARM COCC1(c2nn[n-]n2)CCCC1 95297791 1423650769 /nfs/dbraw/zinc/65/07/69/1423650769.db2.gz RMJOTDPUSREYHY-UHFFFAOYSA-N -1 0 182.227 0.658 50 0 ACAARM c1cc2c(cc1-c1nn[n-]n1)OCO2 128140 1423689238 /nfs/dbraw/zinc/68/92/38/1423689238.db2.gz RGZDBHMVHIGDEC-UHFFFAOYSA-N -1 0 190.162 0.595 50 0 ACAARM c1ncc(-c2nn[n-]n2)s1 87572004 1423701700 /nfs/dbraw/zinc/70/17/00/1423701700.db2.gz RUAYFLXBCRTTDH-UHFFFAOYSA-N -1 0 153.170 0.323 50 0 ACAARM CC1=C(c2nnn[n-]2)C(=O)OC1(C)C 33821638 1423736838 /nfs/dbraw/zinc/73/68/38/1423736838.db2.gz KVEVFIJOOKYXIW-UHFFFAOYSA-N -1 0 194.194 0.309 50 0 ACAARM Nc1ccc(O)c(-c2nn[n-]n2)c1 95219741 1423739291 /nfs/dbraw/zinc/73/92/91/1423739291.db2.gz GVQAYPVWRPDBCJ-UHFFFAOYSA-N -1 0 177.167 0.155 50 0 ACAARM c1cc2ccc(-c3nn[n-]n3)nc2[nH]1 95235067 1423775882 /nfs/dbraw/zinc/77/58/82/1423775882.db2.gz IUYAGEFGGJSPDD-UHFFFAOYSA-N -1 0 186.178 0.743 50 0 ACAARM c1c[nH]c(-c2nn[n-]n2)c1 44713450 1423792873 /nfs/dbraw/zinc/79/28/73/1423792873.db2.gz GFRUZMPMDDEEMB-UHFFFAOYSA-N -1 0 135.130 0.195 50 0 in-vitro ACAARM c1cnc2cc(-c3nn[n-]n3)ccc2n1 69977205 1423799976 /nfs/dbraw/zinc/79/99/76/1423799976.db2.gz NIHGJQLQPOUXIJ-UHFFFAOYSA-N -1 0 198.189 0.810 50 0 ACAARM COc1ccc(Cc2nnn[n-]2)cc1 4836778 1423829932 /nfs/dbraw/zinc/82/99/32/1423829932.db2.gz IWWXWEYVLHRYML-UHFFFAOYSA-N -1 0 190.206 0.799 50 0 biogenic ACAARM C1CO[C@H](c2nn[n-]n2)C1 83710214 1423840759 /nfs/dbraw/zinc/84/07/59/1423840759.db2.gz ZNBBOXSLVTZCDT-BYPYZUCNSA-N -1 0 140.146 0.051 50 0 ACAARM c1ccc(Cc2nnn[n-]2)cc1 4293850 1423879521 /nfs/dbraw/zinc/87/95/21/1423879521.db2.gz HHDRWGJJZGJSGZ-UHFFFAOYSA-N -1 0 160.180 0.791 50 0 in-vitro ACAARM C1CS[C@H](c2nn[n-]n2)C1 87699633 1423890980 /nfs/dbraw/zinc/89/09/80/1423890980.db2.gz HLKHXABCABPKGH-BYPYZUCNSA-N -1 0 156.214 0.768 50 0 ACAARM c1cc(CN=Nc2nn[n-]n2)ccn1 15938074 1423932771 /nfs/dbraw/zinc/93/27/71/1423932771.db2.gz WYXVZRKMNWBMJO-UHFFFAOYSA-N -1 0 189.182 0.041 50 0 ACAARM Nc1ccccc1-c1nn[n-]n1 4344222 1423954932 /nfs/dbraw/zinc/95/49/32/1423954932.db2.gz GUCGQKSPWMDAEX-UHFFFAOYSA-N -1 0 161.168 0.449 50 0 ACAARM C1CS[C@H](c2nn[n-]n2)CS1 86981361 1423965667 /nfs/dbraw/zinc/96/56/67/1423965667.db2.gz AOMCTPIAGCIGHE-BYPYZUCNSA-N -1 0 188.281 0.721 50 0 ACAARM FCCCc1nn[n-]n1 88025819 1423979160 /nfs/dbraw/zinc/97/91/60/1423979160.db2.gz POWVWZWSZLMPMT-UHFFFAOYSA-N -1 0 130.126 0.102 50 0 ACAARM CC[C@@H](C)c1nn[n-]n1 20217445 1423982950 /nfs/dbraw/zinc/98/29/50/1423982950.db2.gz YBKMJJDSCFOAMY-SCSAIBSYSA-N -1 0 126.163 0.713 50 0 ACAARM COc1ccc(-c2nn[n-]n2)cc1N 10335772 1423983698 /nfs/dbraw/zinc/98/36/98/1423983698.db2.gz JGSLJXRLAWOZOV-UHFFFAOYSA-N -1 0 191.194 0.458 50 0 ACAARM CCc1ccnc(-c2nn[n-]n2)c1 95178046 1423995457 /nfs/dbraw/zinc/99/54/57/1423995457.db2.gz SWPQWGIBORPNFW-UHFFFAOYSA-N -1 0 175.195 0.824 50 0 ACAARM CC(C)(C)c1nn[n-]n1 20074831 1424021527 /nfs/dbraw/zinc/02/15/27/1424021527.db2.gz ZEKBKTMMBLWNGK-UHFFFAOYSA-N -1 0 126.163 0.497 50 0 in-vitro ACAARM O=Cc1cccc(-c2nn[n-]n2)c1 38995967 1424071607 /nfs/dbraw/zinc/07/16/07/1424071607.db2.gz GWZICMAGCVWLAY-UHFFFAOYSA-N -1 0 174.163 0.679 50 0 in-vitro ACAARM C1CS[C@@H](c2nn[n-]n2)CS1 86981363 1424074848 /nfs/dbraw/zinc/07/48/48/1424074848.db2.gz AOMCTPIAGCIGHE-SCSAIBSYSA-N -1 0 188.281 0.721 50 0 ACAARM Fc1ccc(Cc2nnn[n-]2)cc1 4927473 1424078523 /nfs/dbraw/zinc/07/85/23/1424078523.db2.gz JDPCFNUQAFMWSH-UHFFFAOYSA-N -1 0 178.170 0.930 50 0 ACAARM C1Cc2[nH]nc(-c3nn[n-]n3)c2C1 38312374 1424089614 /nfs/dbraw/zinc/08/96/14/1424089614.db2.gz LTQYSJKGRPGMPO-UHFFFAOYSA-N -1 0 176.183 0.079 50 0 investigational ACAARM Cc1csc(Cc2nnn[n-]2)n1 55266149 1424097001 /nfs/dbraw/zinc/09/70/01/1424097001.db2.gz LVGKNFQWQHZQML-UHFFFAOYSA-N -1 0 181.224 0.555 50 0 ACAARM O=Cc1ccc(-c2nn[n-]n2)cc1 2574371 1424121672 /nfs/dbraw/zinc/12/16/72/1424121672.db2.gz SRGPTCYCHZMFOR-UHFFFAOYSA-N -1 0 174.163 0.679 50 0 ACAARM COc1ccccc1-c1nn[n-]n1 12360032 1424167241 /nfs/dbraw/zinc/16/72/41/1424167241.db2.gz ANGNJNYCUCJQJV-UHFFFAOYSA-N -1 0 176.179 0.875 50 0 ACAARM CC(C)(C)C(=O)Nc1nn[n-]n1 6159188 1424200145 /nfs/dbraw/zinc/20/01/45/1424200145.db2.gz MHKOCKKKOPINHS-UHFFFAOYSA-N -1 0 169.188 0.184 50 0 ACAARM C1CCC(OCc2nn[n-]n2)C1 95126046 1424212765 /nfs/dbraw/zinc/21/27/65/1424212765.db2.gz UWXNJSSBIFCNBA-UHFFFAOYSA-N -1 0 168.200 0.659 50 0 ACAARM c1ccc(-c2nn[n-]n2)cc1 8461926 1424234062 /nfs/dbraw/zinc/23/40/62/1424234062.db2.gz MARUHZGHZWCEQU-UHFFFAOYSA-N -1 0 146.153 0.867 50 0 in-vitro ACAARM c1ccc(CCc2nnn[n-]2)cc1 1712722 1424246281 /nfs/dbraw/zinc/24/62/81/1424246281.db2.gz AFVBZUWBUBBTKS-UHFFFAOYSA-N -1 0 174.207 0.985 50 0 in-vitro ACAARM Clc1cc(-c2nn[n-]n2)ccn1 90397510 1424323785 /nfs/dbraw/zinc/32/37/85/1424323785.db2.gz KUXZJLQJVCDQRG-UHFFFAOYSA-N -1 0 181.586 0.915 50 0 ACAARM C1CC1Cc1nn[n-]n1 36765486 1424341342 /nfs/dbraw/zinc/34/13/42/1424341342.db2.gz DKBSTNARGKVRBG-UHFFFAOYSA-N -1 0 124.147 0.152 50 0 ACAARM Nc1ccc(-c2nn[n-]n2)c(F)c1 40350592 1424351290 /nfs/dbraw/zinc/35/12/90/1424351290.db2.gz QKLSISJWXCLYLL-UHFFFAOYSA-N -1 0 179.158 0.588 50 0 ACAARM Nc1ccc(-c2nn[n-]n2)cc1N 13633668 1424379454 /nfs/dbraw/zinc/37/94/54/1424379454.db2.gz NMSNDQYLVCJWOY-UHFFFAOYSA-N -1 0 176.183 0.031 50 0 ACAARM CC(C)(C)CC(=O)Nc1nn[n-]n1 6781360 1424392025 /nfs/dbraw/zinc/39/20/25/1424392025.db2.gz IMDKJWGJNJLEEA-UHFFFAOYSA-N -1 0 183.215 0.574 50 0 ACAARM COc1ccc(N)cc1-c1nn[n-]n1 34929300 1424420408 /nfs/dbraw/zinc/42/04/08/1424420408.db2.gz ASHNOHYZDBGNMO-UHFFFAOYSA-N -1 0 191.194 0.458 50 0 ACAARM C1CSC[C@@H](c2nn[n-]n2)O1 86986083 1424434824 /nfs/dbraw/zinc/43/48/24/1424434824.db2.gz YULIKEGKEKAMCN-BYPYZUCNSA-N -1 0 172.213 0.004 50 0 ACAARM C1CC[C@H](CCc2nn[n-]n2)OC1 95126444 1424475305 /nfs/dbraw/zinc/47/53/05/1424475305.db2.gz ZIWCHSOHNCPCGA-SSDOTTSWSA-N -1 0 182.227 0.701 50 0 ACAARM Oc1ccc(Cc2nnn[n-]2)cc1 10336084 1424477206 /nfs/dbraw/zinc/47/72/06/1424477206.db2.gz MEEDVZNIMBGRPZ-UHFFFAOYSA-N -1 0 176.179 0.496 50 0 ACAARM OCc1ccc(-c2nn[n-]n2)cc1 12359329 1424483765 /nfs/dbraw/zinc/48/37/65/1424483765.db2.gz YRBYIQONKVQONA-UHFFFAOYSA-N -1 0 176.179 0.359 50 0 ACAARM Nc1ccc(-c2nn[n-]n2)cc1F 32191209 1424489967 /nfs/dbraw/zinc/48/99/67/1424489967.db2.gz RAORRNPIMYMNAF-UHFFFAOYSA-N -1 0 179.158 0.588 50 0 ACAARM CCc1cccnc1-c1nn[n-]n1 95178044 1424495757 /nfs/dbraw/zinc/49/57/57/1424495757.db2.gz HNDITGKJEJYRPC-UHFFFAOYSA-N -1 0 175.195 0.824 50 0 ACAARM Nc1cccc(Cc2nnn[n-]2)c1 82529341 1424506076 /nfs/dbraw/zinc/50/60/76/1424506076.db2.gz SUZKMPLUUBZTSJ-UHFFFAOYSA-N -1 0 175.195 0.373 50 0 in-vitro ACAARM Cc1cc(C)n(-c2nnn[n-]2)n1 51450 1424580368 /nfs/dbraw/zinc/58/03/68/1424580368.db2.gz AASVQOULNCQDKJ-UHFFFAOYSA-N -1 0 164.172 0.002 50 0 ACAARM Nc1ccc(-c2nnn[n-]2)cc1 19779350 1424613898 /nfs/dbraw/zinc/61/38/98/1424613898.db2.gz KTPONJJKCBOJCQ-UHFFFAOYSA-N -1 0 161.168 0.449 50 0 in-vitro ACAARM Nc1ccc(F)cc1-c1nn[n-]n1 95219559 1424644589 /nfs/dbraw/zinc/64/45/89/1424644589.db2.gz YEHZZYRVMWJNHW-UHFFFAOYSA-N -1 0 179.158 0.588 50 0 ACAARM c1nc(-c2nn[n-]n2)cs1 87588656 1424652817 /nfs/dbraw/zinc/65/28/17/1424652817.db2.gz XABGVTAOFFFFQT-UHFFFAOYSA-N -1 0 153.170 0.323 50 0 ACAARM c1cncc(-c2nn[n-]n2)c1 156162 1424692155 /nfs/dbraw/zinc/69/21/55/1424692155.db2.gz SECHDFHDDVELCV-UHFFFAOYSA-N -1 0 147.141 0.262 50 0 in-vitro ACAARM Cc1cccc([C@@H]([NH3+])c2nnn[n-]2)c1 19729439 1424699451 /nfs/dbraw/zinc/69/94/51/1424699451.db2.gz HDIFQKDPIUMBJH-MRVPVSSYSA-N -1 0 189.222 0.556 50 0 ACAARM COc1cc(-c2nn[n-]n2)ccc1N 82530388 1424708808 /nfs/dbraw/zinc/70/88/08/1424708808.db2.gz ILSYIUFTDAUKSO-UHFFFAOYSA-N -1 0 191.194 0.458 50 0 ACAARM COc1ccc(-c2nn[n-]n2)cc1 12360023 1424717848 /nfs/dbraw/zinc/71/78/48/1424717848.db2.gz KZGGHPBTKGLWQL-UHFFFAOYSA-N -1 0 176.179 0.875 50 0 in-vitro ACAARM Cn1c(Cl)cnc1Cc1nnn[n-]1 95216067 1424729811 /nfs/dbraw/zinc/72/98/11/1424729811.db2.gz YFZMOWUBJXNLGK-UHFFFAOYSA-N -1 0 198.617 0.177 50 0 ACAARM C1CCC(c2nn[n-]n2)C1 20077639 1424731846 /nfs/dbraw/zinc/73/18/46/1424731846.db2.gz ODXFXWYTQQRYSO-UHFFFAOYSA-N -1 0 138.174 0.857 50 0 in-vitro ACAARM Nc1cccc(F)c1-c1nn[n-]n1 42191836 1424791079 /nfs/dbraw/zinc/79/10/79/1424791079.db2.gz DHHZBNSJLIUQLD-UHFFFAOYSA-N -1 0 179.158 0.588 50 0 ACAARM Cc1ccc(-c2nn[n-]n2)cc1N 19092404 1424823004 /nfs/dbraw/zinc/82/30/04/1424823004.db2.gz IHCJPKKACAOHTO-UHFFFAOYSA-N -1 0 175.195 0.757 50 0 in-vitro ACAARM Cc1cccc(N)c1-c1nn[n-]n1 95213867 1424827370 /nfs/dbraw/zinc/82/73/70/1424827370.db2.gz NQNIKOXHIQYVAK-UHFFFAOYSA-N -1 0 175.195 0.757 50 0 ACAARM CC(C)(C)OC(=O)NCc1nn[n-]n1 39091278 1424856696 /nfs/dbraw/zinc/85/66/96/1424856696.db2.gz YZFOPEDXXMVAMD-UHFFFAOYSA-N -1 0 199.214 0.224 50 0 in-vitro ACAARM c1cncc(Nc2nnn[n-]2)c1 95234858 1424874685 /nfs/dbraw/zinc/87/46/85/1424874685.db2.gz AEADSMOAMYGFFK-UHFFFAOYSA-N -1 0 162.156 0.338 50 0 ACAARM CCSc1nn[n-]n1 2170181 1424875347 /nfs/dbraw/zinc/87/53/47/1424875347.db2.gz GONFBOIJNUKKST-UHFFFAOYSA-N -1 0 130.176 0.312 50 0 in-vitro ACAARM CNC(=O)Cc1ccc(C(=O)[O-])cc1 1250111672 766926471 /nfs/dbraw/zinc/92/64/71/766926471.db2.gz YPRZYKHZGFQSPK-UHFFFAOYSA-N -1 0 193.202 0.673 50 0 ACAARM c1ccc(Oc2nnn[n-]2)cc1 6344533 1425935690 /nfs/dbraw/zinc/93/56/90/1425935690.db2.gz UEHGAHXMHNQDIT-UHFFFAOYSA-N -1 0 162.152 0.992 50 0 ACAARM CN(C)c1cnccc1-c1nn[n-]n1 888094365 1426441067 /nfs/dbraw/zinc/44/10/67/1426441067.db2.gz MMXTVPJWKOPJJX-UHFFFAOYSA-N -1 0 190.210 0.328 50 0 ACAARM c1ccc(OCc2nnn[n-]2)cc1 6588727 1426665052 /nfs/dbraw/zinc/66/50/52/1426665052.db2.gz OKACIACGQZSZRA-UHFFFAOYSA-N -1 0 176.179 0.779 50 0 in-vitro ACAARM c1cc(-c2nn[n-]n2)ccn1 336525 1426964891 /nfs/dbraw/zinc/96/48/91/1426964891.db2.gz JMILUUVWLRKJFB-UHFFFAOYSA-N -1 0 147.141 0.262 50 0 in-vitro ACAARM Cc1ccc(-c2nn[n-]n2)n1C 2537741 1427401544 /nfs/dbraw/zinc/40/15/44/1427401544.db2.gz VDLJXFSNUCPGED-UHFFFAOYSA-N -1 0 163.184 0.514 50 0 in-vitro ACAARM O=S(=O)([O-])c1ccc(CO)cc1 1530535 560181400 /nfs/dbraw/zinc/18/14/00/560181400.db2.gz VVQVMHASNBSOOC-UHFFFAOYSA-N -1 0 188.204 0.426 50 0 in-vitro ACAARM c1cc(-c2nnn[n-]2)cs1 111006 1429636149 /nfs/dbraw/zinc/63/61/49/1429636149.db2.gz WPLZTNHKMOKNBH-UHFFFAOYSA-N -1 0 152.182 0.928 50 0 in-vitro ACAARM CC(C)[C@@H]1CC[C@@H](C(=O)[O-])C(=O)N1 83965342 1169115672 /nfs/dbraw/zinc/11/56/72/1169115672.db2.gz QXFGYIHWNBEEGG-RQJHMYQMSA-N -1 0 185.223 0.622 50 0 ACAARM CC(C)[C@@H]1CC[C@H](C(=O)[O-])C(=O)N1 83965337 1169116570 /nfs/dbraw/zinc/11/65/70/1169116570.db2.gz QXFGYIHWNBEEGG-BQBZGAKWSA-N -1 0 185.223 0.622 50 0 ACAARM Nc1ccc2ncc(C(=O)[O-])cc2n1 84308572 1169116595 /nfs/dbraw/zinc/11/65/95/1169116595.db2.gz HMOXPMFGZPBQON-UHFFFAOYSA-N -1 0 189.174 0.910 50 0 ACAARM CC(C)[C@H]1CC[C@H](C(=O)[O-])C(=O)N1 83965340 1169117714 /nfs/dbraw/zinc/11/77/14/1169117714.db2.gz QXFGYIHWNBEEGG-NKWVEPMBSA-N -1 0 185.223 0.622 50 0 ACAARM CC(C)[C@H]1CC[C@@H](C(=O)[O-])C(=O)N1 83965343 1169117911 /nfs/dbraw/zinc/11/79/11/1169117911.db2.gz QXFGYIHWNBEEGG-RNFRBKRXSA-N -1 0 185.223 0.622 50 0 ACAARM Cc1ccc2c(c1)nnn2CC(=O)[O-] 8732216 673913953 /nfs/dbraw/zinc/91/39/53/673913953.db2.gz KVVWYPMQIMOSHG-UHFFFAOYSA-N -1 0 191.190 0.824 50 0 ACAARM O=Cc1ccc(N2CC[C@@H]2C(=O)[O-])o1 725345036 673941325 /nfs/dbraw/zinc/94/13/25/673941325.db2.gz DFOBBFLAASFWQI-SSDOTTSWSA-N -1 0 195.174 0.755 50 0 ACAARM O=Cc1ccc(N2CC[C@H]2C(=O)[O-])o1 725345037 673941369 /nfs/dbraw/zinc/94/13/69/673941369.db2.gz DFOBBFLAASFWQI-ZETCQYMHSA-N -1 0 195.174 0.755 50 0 ACAARM O=C([O-])COCC1CCOCC1 52145126 673941439 /nfs/dbraw/zinc/94/14/39/673941439.db2.gz QGYNKVIILMHHAF-UHFFFAOYSA-N -1 0 174.196 0.514 50 0 ACAARM O=C([O-])C=Cc1cc[nH]n1 84766690 673963614 /nfs/dbraw/zinc/96/36/14/673963614.db2.gz UNUVATZZAOJHNY-OWOJBTEDSA-N -1 0 138.126 0.508 50 0 ACAARM Cc1nc[nH]c1COCC(=O)[O-] 143573612 1169213671 /nfs/dbraw/zinc/21/36/71/1169213671.db2.gz GEUSDWAGDNRXGZ-UHFFFAOYSA-N -1 0 170.168 0.319 50 0 ACAARM O=C([O-])c1ncc(Cl)[nH]c1=O 147041479 1169233577 /nfs/dbraw/zinc/23/35/77/1169233577.db2.gz AVFMENMETODLQX-UHFFFAOYSA-N -1 0 174.543 0.122 50 0 ACAARM CC[C@@]1(CCC(=O)[O-])CCC(=O)N1 299767658 674052232 /nfs/dbraw/zinc/05/22/32/674052232.db2.gz MRYHPSKZKJWYLQ-VIFPVBQESA-N -1 0 185.223 0.910 50 0 ACAARM CC[C@]1(CCC(=O)[O-])CCC(=O)N1 299767655 674052328 /nfs/dbraw/zinc/05/23/28/674052328.db2.gz MRYHPSKZKJWYLQ-SECBINFHSA-N -1 0 185.223 0.910 50 0 ACAARM CCOC(=O)C1=C([O-])CCCC1=O 196050121 1169294932 /nfs/dbraw/zinc/29/49/32/1169294932.db2.gz ODTIRFKASKDBMG-UHFFFAOYSA-N -1 0 184.191 0.488 50 0 ACAARM OC[C@@H]1CCCN(C(=S)[S-])C1 725375038 674080664 /nfs/dbraw/zinc/08/06/64/674080664.db2.gz YGGFYDORQBERGK-ZCFIWIBFSA-N -1 0 191.321 0.905 50 0 ACAARM OC[C@H]1CCCN(C(=S)[S-])C1 725375035 674080778 /nfs/dbraw/zinc/08/07/78/674080778.db2.gz YGGFYDORQBERGK-LURJTMIESA-N -1 0 191.321 0.905 50 0 ACAARM CC1(C)OC[C@H](COCC(=O)[O-])O1 39406951 674080954 /nfs/dbraw/zinc/08/09/54/674080954.db2.gz LPUMSVTYFOERHU-LURJTMIESA-N -1 0 190.195 0.239 50 0 ACAARM CC1(C)OC[C@@H](COCC(=O)[O-])O1 39406952 674081111 /nfs/dbraw/zinc/08/11/11/674081111.db2.gz LPUMSVTYFOERHU-ZCFIWIBFSA-N -1 0 190.195 0.239 50 0 ACAARM CCn1cc([S@@](=O)[O-])cn1 202255995 1169306679 /nfs/dbraw/zinc/30/66/79/1169306679.db2.gz QZYWCRNSWGDDQH-UHFFFAOYSA-N -1 0 160.198 0.484 50 0 ACAARM c1csc(-c2nn[n-]n2)c1 120906 1430120903 /nfs/dbraw/zinc/12/09/03/1430120903.db2.gz XVVLITRCMAVPPY-UHFFFAOYSA-N -1 0 152.182 0.928 50 0 in-vitro ACAARM O=C([O-])c1cnc2c(c1)OCCN2 204018419 1169310049 /nfs/dbraw/zinc/31/00/49/1169310049.db2.gz WVYLNPWKPJIBOI-UHFFFAOYSA-N -1 0 180.163 0.584 50 0 ACAARM O=C([O-])[C@H]1CC2(CCCCC2)C(=O)N1 238642597 1169421998 /nfs/dbraw/zinc/42/19/98/1169421998.db2.gz YATIBHHZINOUNN-SSDOTTSWSA-N -1 0 197.234 0.910 50 0 ACAARM O=C([O-])COc1cccccc1=O 238616592 1169423108 /nfs/dbraw/zinc/42/31/08/1169423108.db2.gz FCGVNRIZMBBVFP-UHFFFAOYSA-N -1 0 180.159 0.510 50 0 ACAARM O=C([O-])CCc1ncc(F)cn1 307411206 1169519481 /nfs/dbraw/zinc/51/94/81/1169519481.db2.gz GZONJWPOXHZVNG-UHFFFAOYSA-N -1 0 170.143 0.633 50 0 ACAARM O=C([O-])C[C@]1(O)CCCOC1 70018158 566260268 /nfs/dbraw/zinc/26/02/68/566260268.db2.gz HTPPTUMNBCLHCG-SSDOTTSWSA-N -1 0 160.169 0.003 50 0 ACAARM O=C([O-])C[C@@]1(O)CCCOC1 70018155 566260874 /nfs/dbraw/zinc/26/08/74/566260874.db2.gz HTPPTUMNBCLHCG-ZETCQYMHSA-N -1 0 160.169 0.003 50 0 ACAARM CC(C)(O)CC(=O)[O-] 395642 571679315 /nfs/dbraw/zinc/67/93/15/571679315.db2.gz AXFYFNCPONWUHW-UHFFFAOYSA-N -1 0 118.132 0.232 50 0 endogenous,in-man ACAARM CCC[C@H](CC(=O)[O-])NC(C)=O 116319638 571711616 /nfs/dbraw/zinc/71/16/16/571711616.db2.gz JCCNARSRTPMTKO-SSDOTTSWSA-N -1 0 173.212 0.766 50 0 ACAARM CCC[C@@H](CC(=O)[O-])NC(C)=O 116319636 571713291 /nfs/dbraw/zinc/71/32/91/571713291.db2.gz JCCNARSRTPMTKO-ZETCQYMHSA-N -1 0 173.212 0.766 50 0 ACAARM O=C([O-])[C@@H](Cc1ccccc1)NO 14503074 571759765 /nfs/dbraw/zinc/75/97/65/571759765.db2.gz VTPJSQTVPKSYCB-MRVPVSSYSA-N -1 0 181.191 0.661 50 0 ACAARM CCOC(=O)c1nc([C@H](C)O)n[n-]1 71049090 571767526 /nfs/dbraw/zinc/76/75/26/571767526.db2.gz PEHOOILBFVEUEV-BYPYZUCNSA-N -1 0 185.183 0.035 50 0 ACAARM CCOC(=O)c1nc([C@@H](C)O)n[n-]1 71049089 571769383 /nfs/dbraw/zinc/76/93/83/571769383.db2.gz PEHOOILBFVEUEV-SCSAIBSYSA-N -1 0 185.183 0.035 50 0 ACAARM O=S(=O)([O-])c1nc2ccccc2[nH]1 1782199 571783864 /nfs/dbraw/zinc/78/38/64/571783864.db2.gz GWXQTTKUYBEZBP-UHFFFAOYSA-N -1 0 198.203 0.810 50 0 in-vitro ACAARM Cc1cc(OCC(=O)[O-])n(C)n1 72226190 571803036 /nfs/dbraw/zinc/80/30/36/571803036.db2.gz 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39148393 571905486 /nfs/dbraw/zinc/90/54/86/571905486.db2.gz HVHBPCATYMSEEE-KTAJNNJTSA-N -1 0 156.116 0.805 50 0 ACAARM Cc1c(C)[n+]([O-])cn1C(C)(C)C(=O)[O-] 687728567 571908814 /nfs/dbraw/zinc/90/88/14/571908814.db2.gz MRRBQIOOJHODNL-UHFFFAOYSA-N -1 0 198.222 0.558 50 0 ACAARM O=c1nc(OCc2ccccc2)[n-]o1 39193210 571907621 /nfs/dbraw/zinc/90/76/21/571907621.db2.gz PHCWDJBEVKIOGO-UHFFFAOYSA-N -1 0 192.174 0.942 50 0 ACAARM Cn1c(C(=O)[O-])n[nH]c1=S 39331475 571922287 /nfs/dbraw/zinc/92/22/87/571922287.db2.gz OGNFNMAKJUDARY-UHFFFAOYSA-N -1 0 159.170 0.176 50 0 ACAARM O=C([O-])c1cc2cccnc2c(=O)o1 526059862 571934064 /nfs/dbraw/zinc/93/40/64/571934064.db2.gz YJIUZCRJXDMVST-UHFFFAOYSA-N -1 0 191.142 0.886 50 0 ACAARM Cc1nnc(CCC(=O)[O-])n1C 42031595 572004848 /nfs/dbraw/zinc/00/48/48/572004848.db2.gz UPUSQQDRPCEUNX-UHFFFAOYSA-N -1 0 169.184 0.141 50 0 ACAARM O=c1[n-]c(C(F)(F)F)n[nH]1 14608573 572010520 /nfs/dbraw/zinc/01/05/20/572010520.db2.gz FCVNEWUGBVOXQP-UHFFFAOYSA-N -1 0 153.063 0.117 50 0 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0.176 50 0 ACAARM O=C([O-])c1n[nH]c(C2CC2)n1 75588202 573639541 /nfs/dbraw/zinc/63/95/41/573639541.db2.gz BQTSFWOGCOERRP-UHFFFAOYSA-N -1 0 153.141 0.380 50 0 ACAARM CC(C)Cc1cc(=O)[nH]c(N)n1 83825691 573674026 /nfs/dbraw/zinc/67/40/26/573674026.db2.gz GNJTULCWIPFYFR-UHFFFAOYSA-N -1 0 167.212 0.551 50 0 ACAARM O=C([O-])[C@]1(F)CCCOC1 108281853 573720528 /nfs/dbraw/zinc/72/05/28/573720528.db2.gz JONVIQXGNQIVEH-LURJTMIESA-N -1 0 148.133 0.590 50 0 ACAARM CC(C)[C@H](C(=O)[O-])c1nc[nH]n1 108287783 573734710 /nfs/dbraw/zinc/73/47/10/573734710.db2.gz NRZRFCYMYYPTFR-YFKPBYRVSA-N -1 0 169.184 0.629 50 0 ACAARM CCc1cnn2ccc(C(=O)[O-])nc12 257859975 573737365 /nfs/dbraw/zinc/73/73/65/573737365.db2.gz QUDDAJUEAWAARL-UHFFFAOYSA-N -1 0 191.190 0.990 50 0 ACAARM COc1nc(C(=O)[O-])ncc1F 108368074 573779336 /nfs/dbraw/zinc/77/93/36/573779336.db2.gz XKVTZCMSDQAWHZ-UHFFFAOYSA-N -1 0 172.115 0.323 50 0 ACAARM O=C([O-])CO[C@H]1CCCOC1 108367223 573780863 /nfs/dbraw/zinc/78/08/63/573780863.db2.gz PYLFZGBAIQDVIT-LURJTMIESA-N -1 0 160.169 0.267 50 0 ACAARM O=C([O-])c1ccc2ccc(=O)nc-2[nH]1 76499687 573863540 /nfs/dbraw/zinc/86/35/40/573863540.db2.gz WIEBWJLPLVAEJI-UHFFFAOYSA-N -1 0 190.158 0.621 50 0 ACAARM O=C([O-])c1c[nH]c(Cl)n1 81112905 573934979 /nfs/dbraw/zinc/93/49/79/573934979.db2.gz KWLYGBOXKJWYMU-UHFFFAOYSA-N -1 0 146.533 0.761 50 0 ACAARM Nc1c(O)cccc1C(=O)[O-] 388292 574411000 /nfs/dbraw/zinc/41/10/00/574411000.db2.gz WJXSWCUQABXPFS-UHFFFAOYSA-N -1 0 153.137 0.673 50 0 endogenous,in-man ACAARM CC[C@H](C)[C@H](NC(N)=O)C(=O)[O-] 405336 574411040 /nfs/dbraw/zinc/41/10/40/574411040.db2.gz AXURSAQTBIXUTE-WHFBIAKZSA-N -1 0 174.200 0.154 50 0 endogenous,in-vitro ACAARM CC[C@@H](C)[C@H](NC(N)=O)C(=O)[O-] 405335 574411045 /nfs/dbraw/zinc/41/10/45/574411045.db2.gz AXURSAQTBIXUTE-UHNVWZDZSA-N -1 0 174.200 0.154 50 0 endogenous,in-vitro ACAARM CC(C)C[C@H](NC=O)C(=O)[O-] 402913 574411046 /nfs/dbraw/zinc/41/10/46/574411046.db2.gz HFBHOAHFRNLZGN-LURJTMIESA-N -1 0 159.185 0.232 50 0 endogenous,in-vitro ACAARM CC(C)C[C@@H](NC=O)C(=O)[O-] 402914 574411048 /nfs/dbraw/zinc/41/10/48/574411048.db2.gz HFBHOAHFRNLZGN-ZCFIWIBFSA-N -1 0 159.185 0.232 50 0 endogenous,in-vitro ACAARM CC[C@H](C)[C@@H](NC(N)=O)C(=O)[O-] 405338 574411051 /nfs/dbraw/zinc/41/10/51/574411051.db2.gz AXURSAQTBIXUTE-CRCLSJGQSA-N -1 0 174.200 0.154 50 0 endogenous,in-vitro ACAARM CC[C@@H](C)[C@@H](NC(N)=O)C(=O)[O-] 405337 574411053 /nfs/dbraw/zinc/41/10/53/574411053.db2.gz AXURSAQTBIXUTE-RFZPGFLSSA-N -1 0 174.200 0.154 50 0 endogenous,in-vitro ACAARM O=C([O-])C(=O)Cc1ccccc1 901485 574411098 /nfs/dbraw/zinc/41/10/98/574411098.db2.gz BTNMPGBKDVTSJY-UHFFFAOYSA-N -1 0 164.160 0.883 50 0 endogenous,in-man ACAARM CC[C@@H](C)[C@H](NC=O)C(=O)[O-] 1576286 574411236 /nfs/dbraw/zinc/41/12/36/574411236.db2.gz IONXXIKCTQHZNC-RITPCOANSA-N -1 0 159.185 0.232 50 0 endogenous,in-vitro ACAARM CC[C@H](C)[C@H](NC=O)C(=O)[O-] 1576287 574411245 /nfs/dbraw/zinc/41/12/45/574411245.db2.gz IONXXIKCTQHZNC-WDSKDSINSA-N -1 0 159.185 0.232 50 0 endogenous,in-vitro ACAARM CC[C@H](C)[C@@H](NC=O)C(=O)[O-] 1576289 574411250 /nfs/dbraw/zinc/41/12/50/574411250.db2.gz IONXXIKCTQHZNC-NTSWFWBYSA-N -1 0 159.185 0.232 50 0 endogenous,in-vitro ACAARM CC[C@@H](C)[C@@H](NC=O)C(=O)[O-] 1576288 574411252 /nfs/dbraw/zinc/41/12/52/574411252.db2.gz IONXXIKCTQHZNC-PHDIDXHHSA-N -1 0 159.185 0.232 50 0 endogenous,in-vitro ACAARM CC[C@H](C)[C@H](NC(C)=O)C(=O)[O-] 3123568 574411964 /nfs/dbraw/zinc/41/19/64/574411964.db2.gz JDTWZSUNGHMMJM-FSPLSTOPSA-N -1 0 173.212 0.622 50 0 endogenous,in-vitro ACAARM CC[C@H](C)C(=O)NCC(=O)[O-] 3649876 574411965 /nfs/dbraw/zinc/41/19/65/574411965.db2.gz HOACIBQKYRHBOW-YFKPBYRVSA-N -1 0 159.185 0.233 50 0 endogenous,in-man ACAARM [NH3+][C@H](C(=O)[O-])c1ccc(C(=O)[O-])cc1 2559033 574411890 /nfs/dbraw/zinc/41/18/90/574411890.db2.gz VTMJKPGFERYGJF-ZETCQYMHSA-N -1 0 195.174 0.469 50 0 endogenous,in-man ACAARM CC[C@H](C)[C@@H](NC(C)=O)C(=O)[O-] 3123570 574411962 /nfs/dbraw/zinc/41/19/62/574411962.db2.gz JDTWZSUNGHMMJM-CAHLUQPWSA-N -1 0 173.212 0.622 50 0 endogenous,in-vitro ACAARM CC[C@@H](C)[C@H](NC(C)=O)C(=O)[O-] 3123567 574411947 /nfs/dbraw/zinc/41/19/47/574411947.db2.gz JDTWZSUNGHMMJM-VDTYLAMSSA-N -1 0 173.212 0.622 50 0 endogenous,in-vitro ACAARM CC[C@@H](C)[C@@H](NC(C)=O)C(=O)[O-] 3123569 574411948 /nfs/dbraw/zinc/41/19/48/574411948.db2.gz JDTWZSUNGHMMJM-IYSWYEEDSA-N -1 0 173.212 0.622 50 0 endogenous,in-vitro ACAARM CC[C@@H](C)C(=O)NCC(=O)[O-] 3649875 574411985 /nfs/dbraw/zinc/41/19/85/574411985.db2.gz HOACIBQKYRHBOW-RXMQYKEDSA-N -1 0 159.185 0.233 50 0 endogenous,in-man ACAARM CC(C)C[C@H](NC(N)=O)C(=O)[O-] 82069958 574416607 /nfs/dbraw/zinc/41/66/07/574416607.db2.gz JUIBQJHHPDRAGP-YFKPBYRVSA-N -1 0 174.200 0.568 50 0 endogenous,in-vitro ACAARM CC(C)[C@H](NC(N)=O)C(=O)[O-] 82069925 574416614 /nfs/dbraw/zinc/41/66/14/574416614.db2.gz JDXMIYHOSFNZKO-BYPYZUCNSA-N -1 0 160.173 0.178 50 0 endogenous,in-vitro ACAARM CC(C)C[C@@H](NC(N)=O)C(=O)[O-] 82069959 574416617 /nfs/dbraw/zinc/41/66/17/574416617.db2.gz JUIBQJHHPDRAGP-RXMQYKEDSA-N -1 0 174.200 0.568 50 0 endogenous,in-vitro ACAARM Cc1ccnc(NS(C)(=O)=O)c1 5260218 486709300 /nfs/dbraw/zinc/70/93/00/486709300.db2.gz CMDZRBZWMPHJMQ-UHFFFAOYSA-N -1 0 186.236 0.762 50 0 ACAARM Cc1cncc(C(=O)[O-])n1 6523515 486710516 /nfs/dbraw/zinc/71/05/16/486710516.db2.gz YDSUJIRXXROKQG-UHFFFAOYSA-N -1 0 138.126 0.483 50 0 in-vitro ACAARM O=c1ccc(=O)n(CN2CCCC2)[n-]1 16383650 486711331 /nfs/dbraw/zinc/71/13/31/486711331.db2.gz LDRIPJXELLEFOX-UHFFFAOYSA-N -1 0 195.222 0.002 50 0 ACAARM CCc1noc(COCC(=O)[O-])n1 41044882 486724188 /nfs/dbraw/zinc/72/41/88/486724188.db2.gz MXROHXRNFGPUBI-UHFFFAOYSA-N -1 0 186.167 0.233 50 0 ACAARM O=Cc1c(C(=O)[O-])n[nH]c1Cl 61958008 486764577 /nfs/dbraw/zinc/76/45/77/486764577.db2.gz JZTDIQAQWMQYQH-UHFFFAOYSA-N -1 0 174.543 0.574 50 0 ACAARM O=C([O-])Cc1csnn1 82839641 486825973 /nfs/dbraw/zinc/82/59/73/486825973.db2.gz ZSAROPYHJCBWKE-UHFFFAOYSA-N -1 0 144.155 0.165 50 0 ACAARM O=C([O-])c1c(F)cc[nH]c1=O 147234981 486954050 /nfs/dbraw/zinc/95/40/50/486954050.db2.gz VFDLDMPUBNFICR-UHFFFAOYSA-N -1 0 157.100 0.625 50 0 ACAARM COc1c(C)n(CC(=O)[O-])ccc1=O 197325244 487013478 /nfs/dbraw/zinc/01/34/78/487013478.db2.gz WBPVBPRIKYEMNJ-UHFFFAOYSA-N -1 0 197.190 0.250 50 0 biogenic ACAARM Cc1c[nH]c(CC(N)=O)c1C(=O)[O-] 299805183 487139483 /nfs/dbraw/zinc/13/94/83/487139483.db2.gz BSMKQANUPBCSAH-UHFFFAOYSA-N -1 0 182.179 0.049 50 0 ACAARM Cc1nn(C)c(C(=O)[O-])c1F 307398069 487181097 /nfs/dbraw/zinc/18/10/97/487181097.db2.gz XNTZOKWYVTYSMI-UHFFFAOYSA-N -1 0 158.132 0.566 50 0 ACAARM O=[S@]([O-])c1cccc2ccnn12 757092577 582457178 /nfs/dbraw/zinc/45/71/78/582457178.db2.gz WZZJYVRLKHPDPR-UHFFFAOYSA-N -1 0 182.204 0.915 50 0 ACAARM COc1nccc([S@](=O)[O-])c1F 757092607 582457211 /nfs/dbraw/zinc/45/72/11/582457211.db2.gz YTJPIDAKPXKQLE-UHFFFAOYSA-N -1 0 191.183 0.810 50 0 ACAARM Cc1c(C(=O)[O-])nc2ncccn12 299738112 582515495 /nfs/dbraw/zinc/51/54/95/582515495.db2.gz SBBRLLGSQUCNJO-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 ACAARM Cc1nn(C)c(C)c1[S@@](=O)[O-] 201824025 582546285 /nfs/dbraw/zinc/54/62/85/582546285.db2.gz YMTZJVLRVFMSSL-UHFFFAOYSA-N -1 0 174.225 0.618 50 0 ACAARM Cc1n[nH]c(C)c1[S@@](=O)[O-] 203496077 582546340 /nfs/dbraw/zinc/54/63/40/582546340.db2.gz GKFZOXNVEGLAQH-UHFFFAOYSA-N -1 0 160.198 0.607 50 0 ACAARM NC(=O)c1cccc(C(=O)[O-])c1F 225335830 582668410 /nfs/dbraw/zinc/66/84/10/582668410.db2.gz CGYVUBOFZHZZKX-UHFFFAOYSA-N -1 0 183.138 0.623 50 0 ACAARM Cc1nc2c(C(=O)[O-])cncc2[nH]1 213600888 582691014 /nfs/dbraw/zinc/69/10/14/582691014.db2.gz NRHNXMPWTWKMGB-UHFFFAOYSA-N -1 0 177.163 0.965 50 0 in-vitro ACAARM Cc1cncc2nnc(C(=O)[O-])n12 255190214 582695329 /nfs/dbraw/zinc/69/53/29/582695329.db2.gz VRGHVSSTWNZVJY-UHFFFAOYSA-N -1 0 178.151 0.131 50 0 ACAARM CC1=C[C@H](C)NC(=O)[C@@H]1C(=O)[O-] 261365606 582696679 /nfs/dbraw/zinc/69/66/79/582696679.db2.gz UCDBMPRNJFGNDB-NTSWFWBYSA-N -1 0 169.180 0.152 50 0 ACAARM CC1=C[C@@H](C)NC(=O)[C@H]1C(=O)[O-] 261365608 582697056 /nfs/dbraw/zinc/69/70/56/582697056.db2.gz UCDBMPRNJFGNDB-RITPCOANSA-N -1 0 169.180 0.152 50 0 ACAARM CC1=C[C@@H](C)NC(=O)[C@@H]1C(=O)[O-] 261365607 582697308 /nfs/dbraw/zinc/69/73/08/582697308.db2.gz UCDBMPRNJFGNDB-PHDIDXHHSA-N -1 0 169.180 0.152 50 0 ACAARM O=C([O-])C1(n2cccn2)CC1 231393021 582708691 /nfs/dbraw/zinc/70/86/91/582708691.db2.gz CCYSKSRSPSFWNP-UHFFFAOYSA-N -1 0 152.153 0.457 50 0 ACAARM Cn1ccc([S@@](=O)[O-])n1 205627566 582709456 /nfs/dbraw/zinc/70/94/56/582709456.db2.gz OQDPDCJFZFBDGU-UHFFFAOYSA-N -1 0 146.171 0.001 50 0 ACAARM Cc1cc(C(=O)[O-])cc(N)c1O 197366910 582714650 /nfs/dbraw/zinc/71/46/50/582714650.db2.gz CIONRAIHIPQSSD-UHFFFAOYSA-N -1 0 167.164 0.981 50 0 ACAARM CO/C=C\C(=O)NC(C)(C)C(=O)[O-] 757174970 582948647 /nfs/dbraw/zinc/94/86/47/582948647.db2.gz FTLZCGFAHOHDET-PLNGDYQASA-N -1 0 187.195 0.126 50 0 ACAARM O=Cc1cccn2c(C(=O)[O-])cnc12 757175805 582949233 /nfs/dbraw/zinc/94/92/33/582949233.db2.gz YQDHUKJQWKAPMN-UHFFFAOYSA-N -1 0 190.158 0.845 50 0 ACAARM OC1CCN(C(=S)[S-])CC1 5134073 583137672 /nfs/dbraw/zinc/13/76/72/583137672.db2.gz OZOGOCWJWVKYSV-UHFFFAOYSA-N -1 0 177.294 0.658 50 0 ACAARM O[C@@H]1CCCN(C(=S)[S-])C1 205418525 583326311 /nfs/dbraw/zinc/32/63/11/583326311.db2.gz IQZCKZOEVWQZMK-RXMQYKEDSA-N -1 0 177.294 0.658 50 0 ACAARM O[C@H]1CCCN(C(=S)[S-])C1 205418510 583326517 /nfs/dbraw/zinc/32/65/17/583326517.db2.gz IQZCKZOEVWQZMK-YFKPBYRVSA-N -1 0 177.294 0.658 50 0 ACAARM CC(C)[C@@H](O)C(F)(F)C(=O)[O-] 17485920 583340859 /nfs/dbraw/zinc/34/08/59/583340859.db2.gz RPDGATXUWOOFSA-SCSAIBSYSA-N -1 0 168.139 0.723 50 0 in-vitro ACAARM CC(C)[C@H](O)C(F)(F)C(=O)[O-] 17485921 583341341 /nfs/dbraw/zinc/34/13/41/583341341.db2.gz RPDGATXUWOOFSA-BYPYZUCNSA-N -1 0 168.139 0.723 50 0 in-vitro ACAARM CN(C)[C@@H](C(=O)[O-])c1cscn1 126720704 583397069 /nfs/dbraw/zinc/39/70/69/583397069.db2.gz JWRTXRBABLLRJO-ZCFIWIBFSA-N -1 0 186.236 0.830 50 0 ACAARM CN(C)[C@H](C(=O)[O-])c1cscn1 126720449 583397543 /nfs/dbraw/zinc/39/75/43/583397543.db2.gz JWRTXRBABLLRJO-LURJTMIESA-N -1 0 186.236 0.830 50 0 ACAARM Cc1nn([C@@H](C)C(=O)[O-])c(C)c1N 15936520 583474391 /nfs/dbraw/zinc/47/43/91/583474391.db2.gz DLDVUFDCXLMNGF-LURJTMIESA-N -1 0 183.211 0.728 50 0 ACAARM COc1ccccc1Cc1nnn[n-]1 197840 1443343517 /nfs/dbraw/zinc/34/35/17/1443343517.db2.gz GOKMCYWOYBMUJR-UHFFFAOYSA-N -1 0 190.206 0.799 50 0 ACAARM Nc1cccc(-c2nn[n-]n2)c1 4919395 1443388268 /nfs/dbraw/zinc/38/82/68/1443388268.db2.gz FLGISLVJQPPAMV-UHFFFAOYSA-N -1 0 161.168 0.449 50 0 in-vitro ACAARM Oc1cccc(-c2nn[n-]n2)c1 2548537 1443439781 /nfs/dbraw/zinc/43/97/81/1443439781.db2.gz IZORRBUQWFSCII-UHFFFAOYSA-N -1 0 162.152 0.572 50 0 in-vitro ACAARM COC(=O)c1nc(C(=O)[O-])cs1 75852270 490022459 /nfs/dbraw/zinc/02/24/59/490022459.db2.gz COKXDXWVDHGSHT-UHFFFAOYSA-N -1 0 187.176 0.628 50 0 ACAARM O=C([O-])COC1CC1 104735165 490027277 /nfs/dbraw/zinc/02/72/77/490027277.db2.gz KMWUDQCOBHVOGJ-UHFFFAOYSA-N -1 0 116.116 0.250 50 0 ACAARM CCC[C@@H]1CNC(=O)[C@H](C(=O)[O-])C1 521400676 490150755 /nfs/dbraw/zinc/15/07/55/490150755.db2.gz PCZOSYXMYCHIPZ-NKWVEPMBSA-N -1 0 185.223 0.623 50 0 ACAARM CCC[C@H]1CNC(=O)[C@H](C(=O)[O-])C1 521400677 490150826 /nfs/dbraw/zinc/15/08/26/490150826.db2.gz PCZOSYXMYCHIPZ-RNFRBKRXSA-N -1 0 185.223 0.623 50 0 ACAARM CCC[C@H]1CNC(=O)[C@@H](C(=O)[O-])C1 521400678 490150902 /nfs/dbraw/zinc/15/09/02/490150902.db2.gz PCZOSYXMYCHIPZ-RQJHMYQMSA-N -1 0 185.223 0.623 50 0 ACAARM CC[C@H]1CNC(=O)[C@@H](C(=O)[O-])C1 521400655 490150958 /nfs/dbraw/zinc/15/09/58/490150958.db2.gz OHCQFAJUOGVCMO-RITPCOANSA-N -1 0 171.196 0.233 50 0 ACAARM C=C(CCC(=O)OC)C(=O)[O-] 34346840 491021132 /nfs/dbraw/zinc/02/11/32/491021132.db2.gz OKHGTVXZDNDAGT-UHFFFAOYSA-N -1 0 158.153 0.580 50 0 ACAARM O=C([O-])c1nccc2ncncc12 82399238 491022199 /nfs/dbraw/zinc/02/21/99/491022199.db2.gz ANNLUQVWJLFABS-UHFFFAOYSA-N -1 0 175.147 0.723 50 0 ACAARM CN(C)c1ccc([P@@H](=O)[O-])cc1 5318131 1188765385 /nfs/dbraw/zinc/76/53/85/1188765385.db2.gz LINMPRLLYWXOBB-UHFFFAOYSA-N -1 0 185.163 0.845 50 0 ACAARM Cc1c[nH]c2nc(C(=O)[O-])ncc12 74307739 1188775084 /nfs/dbraw/zinc/77/50/84/1188775084.db2.gz XJPKVSVJLIXTDX-UHFFFAOYSA-N -1 0 177.163 0.965 50 0 ACAARM Cc1ocnc1CC(=O)[O-] 82838177 1188776987 /nfs/dbraw/zinc/77/69/87/1188776987.db2.gz ORRSLIXXIMTKIU-UHFFFAOYSA-N -1 0 141.126 0.610 50 0 ACAARM O=C(c1ccccc1)c1nnn[n-]1 5602261 1446505097 /nfs/dbraw/zinc/50/50/97/1446505097.db2.gz IYLAFLZKTGDJQK-UHFFFAOYSA-N -1 0 174.163 0.431 50 0 in-vitro ACAARM C1CC1c1nn[n-]n1 2559289 1446875272 /nfs/dbraw/zinc/87/52/72/1446875272.db2.gz JOMBXHCJYIMCPC-UHFFFAOYSA-N -1 0 110.120 0.077 50 0 in-vitro ACAARM COc1cccc(-c2nn[n-]n2)c1 4552835 1447183961 /nfs/dbraw/zinc/18/39/61/1447183961.db2.gz KVMUPWSDGZTZGM-UHFFFAOYSA-N -1 0 176.179 0.875 50 0 in-vitro ACAARM Fc1ccccc1CNc1nnn[n-]1 22109492 1447334334 /nfs/dbraw/zinc/33/43/34/1447334334.db2.gz SBGXLADBRUANPV-UHFFFAOYSA-N -1 0 193.185 0.951 50 0 ACAARM Cc1ccc(-c2nn[n-]n2)o1 4355045 1449047411 /nfs/dbraw/zinc/04/74/11/1449047411.db2.gz STGNFTIDRYAADO-UHFFFAOYSA-N -1 0 150.141 0.768 50 0 ACAARM COc1cc(-c2nnn[n-]2)ccc1O 2784248 1449834635 /nfs/dbraw/zinc/83/46/35/1449834635.db2.gz ODAXBFZKBKYTGD-UHFFFAOYSA-N -1 0 192.178 0.581 50 0 in-vitro ACAARM O=C([O-])CCC(=O)C1CC1 2378778 697617744 /nfs/dbraw/zinc/61/77/44/697617744.db2.gz ISZLFKWEBSKHTO-UHFFFAOYSA-N -1 0 142.154 0.830 50 0 ACAARM O=C([O-])COC1CCC(=O)CC1 138581465 697647664 /nfs/dbraw/zinc/64/76/64/697647664.db2.gz ADUPUYRUJYQKIS-UHFFFAOYSA-N -1 0 172.180 0.599 50 0 ACAARM O=C1C[C@@H]2CC[C@@H](C(=O)[O-])C[C@H]2N1 140839791 697649244 /nfs/dbraw/zinc/64/92/44/697649244.db2.gz JIXAHEDIHBCIBV-RRKCRQDMSA-N -1 0 183.207 0.376 50 0 ACAARM O=C1C[C@@H]2CC[C@@H](C(=O)[O-])C[C@@H]2N1 140840174 697649361 /nfs/dbraw/zinc/64/93/61/697649361.db2.gz JIXAHEDIHBCIBV-XVMARJQXSA-N -1 0 183.207 0.376 50 0 ACAARM CC1(C)COC(=O)[C@@H]1OCC(=O)[O-] 145290521 697651277 /nfs/dbraw/zinc/65/12/77/697651277.db2.gz GAISKQQHAXZMEC-LURJTMIESA-N -1 0 188.179 0.039 50 0 ACAARM CC1(C)COC(=O)[C@H]1OCC(=O)[O-] 145290729 697651414 /nfs/dbraw/zinc/65/14/14/697651414.db2.gz GAISKQQHAXZMEC-ZCFIWIBFSA-N -1 0 188.179 0.039 50 0 ACAARM Cc1cccc(COCC(=O)[O-])n1 156726252 697657099 /nfs/dbraw/zinc/65/70/99/697657099.db2.gz JEGIIVGTVPOAQZ-UHFFFAOYSA-N -1 0 181.191 0.991 50 0 ACAARM COc1cccc(-c2nnn[n-]2)c1O 6556116 1449952993 /nfs/dbraw/zinc/95/29/93/1449952993.db2.gz SXNADERQKIUXJJ-UHFFFAOYSA-N -1 0 192.178 0.581 50 0 ACAARM CCc1cc(C(=O)[O-])nn1CCO 958527472 698189995 /nfs/dbraw/zinc/18/99/95/698189995.db2.gz CNHLADHNNJXREH-UHFFFAOYSA-N -1 0 184.195 0.136 50 0 ACAARM O=C([O-])COc1ccc(F)nc1 307003061 597707261 /nfs/dbraw/zinc/70/72/61/597707261.db2.gz IQFMVUROQSSPNO-UHFFFAOYSA-N -1 0 171.127 0.684 50 0 ACAARM CCC(C)(C)[C@H](O)C(=O)[O-] 104698636 325618039 /nfs/dbraw/zinc/61/80/39/325618039.db2.gz PRTNGLKYNXZIKS-RXMQYKEDSA-N -1 0 146.186 0.868 50 0 ACAARM Nc1ncc2ccc(C(=O)[O-])nc2n1 306950122 325640107 /nfs/dbraw/zinc/64/01/07/325640107.db2.gz XZXRUZTUTAONDZ-UHFFFAOYSA-N -1 0 190.162 0.305 50 0 ACAARM C[C@@H]1C[C@@H](C(=O)[O-])[C@@H](C)O1 306983833 325640112 /nfs/dbraw/zinc/64/01/12/325640112.db2.gz LFYLMJWXQNOMLD-HSUXUTPPSA-N -1 0 144.170 0.885 50 0 in-vitro ACAARM O=c1ccnc(N2CCCCC2)[nH]1 1281292 132179353 /nfs/dbraw/zinc/17/93/53/132179353.db2.gz RCLPPVGRWSZZNX-UHFFFAOYSA-N -1 0 179.223 0.760 50 0 in-vitro ACAARM Cc1n[n-]c(N2CCCCC2)nc1=O 5154641 132181593 /nfs/dbraw/zinc/18/15/93/132181593.db2.gz LEIKONBUNYEFGC-UHFFFAOYSA-N -1 0 194.238 0.464 50 0 ACAARM O=c1cn[n-]c(N2CCCCC2)n1 8767119 132182713 /nfs/dbraw/zinc/18/27/13/132182713.db2.gz RAMLYTGWMPHHCV-UHFFFAOYSA-N -1 0 180.211 0.155 50 0 ACAARM CN1C[C@@H](C(=O)[O-])Oc2ccccc21 26340301 132185958 /nfs/dbraw/zinc/18/59/58/132185958.db2.gz SSVIRLKDUUXSTR-VIFPVBQESA-N -1 0 193.202 0.968 50 0 in-vitro ACAARM CN1C[C@H](C(=O)[O-])Oc2ccccc21 26340305 132186080 /nfs/dbraw/zinc/18/60/80/132186080.db2.gz SSVIRLKDUUXSTR-SECBINFHSA-N -1 0 193.202 0.968 50 0 in-vitro ACAARM O=C([O-])[C@@H]1C[C@@H]1C(F)F 104721596 133421319 /nfs/dbraw/zinc/42/13/19/133421319.db2.gz AQPYFAYLGMEWCD-STHAYSLISA-N -1 0 136.097 0.972 50 0 ACAARM CO[C@@H]1CC[C@@H](C(=O)[O-])C1 107157118 133421370 /nfs/dbraw/zinc/42/13/70/133421370.db2.gz PJEAKWXFTMRJMA-PHDIDXHHSA-N -1 0 144.170 0.886 50 0 ACAARM O=C([O-])[C@@]12OCCC[C@@H]1C2(F)F 407985945 133441414 /nfs/dbraw/zinc/44/14/14/133441414.db2.gz UDPRWNCDCYXBRH-NJGYIYPDSA-N -1 0 178.134 0.885 50 0 ACAARM O=C([O-])[C@]12OCCC[C@H]1C2(F)F 407985944 133441706 /nfs/dbraw/zinc/44/17/06/133441706.db2.gz UDPRWNCDCYXBRH-INEUFUBQSA-N -1 0 178.134 0.885 50 0 ACAARM O=C([O-])C[N+](=O)[O-] 409415875 133441903 /nfs/dbraw/zinc/44/19/03/133441903.db2.gz JYBHFYDCFKFPOC-UHFFFAOYSA-N -1 0 105.049 0.178 50 0 ACAARM Cc1nn(CCO)c(C)c1CC(=O)[O-] 21967000 136407732 /nfs/dbraw/zinc/40/77/32/136407732.db2.gz WUNOHFQJUHIXDM-UHFFFAOYSA-N -1 0 198.222 0.119 50 0 ACAARM Cc1cc(NC(=O)CCC(=O)[O-])no1 97658 342926765 /nfs/dbraw/zinc/92/67/65/342926765.db2.gz LJJUAFOQSYSMRE-UHFFFAOYSA-N -1 0 198.178 0.786 50 0 ACAARM Cc1cc(C)nc(NCCC(=O)[O-])n1 151936 342928331 /nfs/dbraw/zinc/92/83/31/342928331.db2.gz OVOOMKQEFDAYTF-UHFFFAOYSA-N -1 0 195.222 0.980 50 0 ACAARM Cc1ccnc(SCC(=O)[O-])n1 155566 342928932 /nfs/dbraw/zinc/92/89/32/342928932.db2.gz CGMJQRAIQBSTCC-UHFFFAOYSA-N -1 0 184.220 0.962 50 0 in-vitro ACAARM O=C([O-])c1cccc(=O)[nH]1 156920 342929291 /nfs/dbraw/zinc/92/92/91/342929291.db2.gz VRCWSYYXUCKEED-UHFFFAOYSA-N -1 0 139.110 0.073 50 0 in-vitro ACAARM Cc1cc(C(=O)[O-])nn1C 158737 342929721 /nfs/dbraw/zinc/92/97/21/342929721.db2.gz PXRXGHUTKHXUGF-UHFFFAOYSA-N -1 0 140.142 0.427 50 0 in-vitro ACAARM O=C([O-])c1ccc[nH]1 158648 342929751 /nfs/dbraw/zinc/92/97/51/342929751.db2.gz WRHZVMBBRYBTKZ-UHFFFAOYSA-N -1 0 111.100 0.713 50 0 endogenous,in-man ACAARM Cc1n[nH]c(C)c1C(=O)[O-] 158520 342929754 /nfs/dbraw/zinc/92/97/54/342929754.db2.gz IOOWDXMXZBYKLR-UHFFFAOYSA-N -1 0 140.142 0.725 50 0 in-vitro ACAARM Cc1cc(C(=O)[O-])no1 158679 342929760 /nfs/dbraw/zinc/92/97/60/342929760.db2.gz BNMPIJWVMVNSRD-UHFFFAOYSA-N -1 0 127.099 0.681 50 0 in-vitro ACAARM Cc1nn(C)c(C)c1C(=O)[O-] 158801 342929765 /nfs/dbraw/zinc/92/97/65/342929765.db2.gz NOIOGQJFLIPRBI-UHFFFAOYSA-N -1 0 154.169 0.735 50 0 in-vitro ACAARM Cc1cc(C(=O)[O-])n(C)n1 158733 342929772 /nfs/dbraw/zinc/92/97/72/342929772.db2.gz QRWZFUBHOQWUGH-UHFFFAOYSA-N -1 0 140.142 0.427 50 0 ACAARM CC1(C)C[C@@H](CC(=O)[O-])C(=O)O1 178389 342931295 /nfs/dbraw/zinc/93/12/95/342931295.db2.gz XDUMFQUFEARYLP-RXMQYKEDSA-N -1 0 172.180 0.803 50 0 biogenic ACAARM Cc1cc(SCC(=O)[O-])nc(N)n1 182354 342931316 /nfs/dbraw/zinc/93/13/16/342931316.db2.gz PSGIRZJDRCSTOF-UHFFFAOYSA-N -1 0 199.235 0.544 50 0 ACAARM O=C([O-])c1cccc(-n2cnnn2)c1 198540 342931683 /nfs/dbraw/zinc/93/16/83/342931683.db2.gz UNTMKIYQHROFCP-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 in-vitro ACAARM CN(C)C(=S)SCC(=O)[O-] 262228 342932432 /nfs/dbraw/zinc/93/24/32/342932432.db2.gz FYGUGMCPHDSCLF-UHFFFAOYSA-N -1 0 179.266 0.651 50 0 ACAARM C[C@H](NC(=O)c1ccco1)C(=O)[O-] 294718 342932845 /nfs/dbraw/zinc/93/28/45/342932845.db2.gz VNYWJRJEGHPIQW-YFKPBYRVSA-N -1 0 183.163 0.483 50 0 in-vitro ACAARM CN(CC(=O)[O-])C(=O)c1ccco1 280872 342932852 /nfs/dbraw/zinc/93/28/52/342932852.db2.gz XGUIRNHIRGCLJK-UHFFFAOYSA-N -1 0 183.163 0.436 50 0 ACAARM O=C([O-])C[C@@H]1NC(=O)c2ccccc21 309654 342933289 /nfs/dbraw/zinc/93/32/89/342933289.db2.gz ARVSJYVMPQBCTL-QMMMGPOBSA-N -1 0 191.186 0.946 50 0 in-vitro ACAARM Cc1cc(C(=O)[O-])on1 389129 342936039 /nfs/dbraw/zinc/93/60/39/342936039.db2.gz HXIYCKAAQPHZBM-UHFFFAOYSA-N -1 0 127.099 0.681 50 0 in-vitro ACAARM C[C@](NC=O)(C(=O)[O-])c1ccccc1 391510 342936263 /nfs/dbraw/zinc/93/62/63/342936263.db2.gz QLRKSVGTYRLLEP-SNVBAGLBSA-N -1 0 193.202 0.732 50 0 ACAARM CCc1nnc(SCC(=O)[O-])o1 794567 342941291 /nfs/dbraw/zinc/94/12/91/342941291.db2.gz GJCMPTMRMSGIAX-UHFFFAOYSA-N -1 0 188.208 0.809 50 0 ACAARM O=C([O-])CCC(=O)NC1CCCC1 1456910 342945709 /nfs/dbraw/zinc/94/57/09/342945709.db2.gz NUNSFUWCFOMRJP-UHFFFAOYSA-N -1 0 185.223 0.910 50 0 in-vitro ACAARM O=C([O-])/C=C/C(=O)Nc1nncs1 1504414 342946184 /nfs/dbraw/zinc/94/61/84/342946184.db2.gz MNUAOWSWXIGCNE-OWOJBTEDSA-N -1 0 199.191 0.117 50 0 ACAARM CC(C)CC(=O)C(=O)[O-] 1532578 342946634 /nfs/dbraw/zinc/94/66/34/342946634.db2.gz BKAJNAXTPSGJCU-UHFFFAOYSA-N -1 0 130.143 0.686 50 0 endogenous,in-man ACAARM O=C([O-])C(=O)c1ccccc1 1529359 342946641 /nfs/dbraw/zinc/94/66/41/342946641.db2.gz FAQJJMHZNSSFSM-UHFFFAOYSA-N -1 0 150.133 0.954 50 0 endogenous,in-man ACAARM CC[C@H](C)C(=O)C(=O)[O-] 1532715 342946643 /nfs/dbraw/zinc/94/66/43/342946643.db2.gz JVQYSWDUAOAHFM-BYPYZUCNSA-N -1 0 130.143 0.686 50 0 endogenous,in-man ACAARM CCCC(=O)C(=O)[O-] 1532684 342946655 /nfs/dbraw/zinc/94/66/55/342946655.db2.gz KDVFRMMRZOCFLS-UHFFFAOYSA-N -1 0 116.116 0.440 50 0 endogenous,in-man ACAARM CCC(=O)C(=O)[O-] 1532540 342946658 /nfs/dbraw/zinc/94/66/58/342946658.db2.gz TYEYBOSBBBHJIV-UHFFFAOYSA-N -1 0 102.089 0.050 50 0 endogenous,in-man ACAARM CC[C@@]1(C)OC(=O)[N-]C1=O 1656327 342954888 /nfs/dbraw/zinc/95/48/88/342954888.db2.gz MGHNWMRNFGYJKE-ZCFIWIBFSA-N -1 0 143.142 0.422 50 0 world ACAARM CC(C)S(=O)(=O)[O-] 1680418 342957548 /nfs/dbraw/zinc/95/75/48/342957548.db2.gz HNDXKIMMSFCCFW-UHFFFAOYSA-N -1 0 124.161 0.283 50 0 in-vitro ACAARM Cc1cc(S(=O)(=O)[O-])ccc1O 1680002 342957560 /nfs/dbraw/zinc/95/75/60/342957560.db2.gz YCOXCINCKKAZMJ-UHFFFAOYSA-N -1 0 188.204 0.947 50 0 in-vitro ACAARM CCCC[C@@H](O)C(=O)[O-] 1757853 342963813 /nfs/dbraw/zinc/96/38/13/342963813.db2.gz NYHNVHGFPZAZGA-RXMQYKEDSA-N -1 0 132.159 0.622 50 0 endogenous,in-man ACAARM CCCCNS(=O)(=O)[O-] 2167054 342970407 /nfs/dbraw/zinc/97/04/07/342970407.db2.gz FECFIIXKXJBOSU-UHFFFAOYSA-N -1 0 153.203 0.179 50 0 ACAARM Cc1[nH]cnc1C(=O)[O-] 2004010 342966239 /nfs/dbraw/zinc/96/62/39/342966239.db2.gz ULHLTDXPKWELHQ-UHFFFAOYSA-N -1 0 126.115 0.416 50 0 in-vitro ACAARM CCn1cc([O-])cn1 2537613 342975428 /nfs/dbraw/zinc/97/54/28/342975428.db2.gz RWONCMDCEBQRLV-UHFFFAOYSA-N -1 0 112.132 0.609 50 0 in-vitro ACAARM Cc1ccnn1Cc1n[n-]c(=S)o1 2538909 342975446 /nfs/dbraw/zinc/97/54/46/342975446.db2.gz RKVMQKHHSTYRIR-UHFFFAOYSA-N -1 0 196.235 0.912 50 0 in-vitro ACAARM Cc1ccnn1CC(=O)[O-] 2549475 342976300 /nfs/dbraw/zinc/97/63/00/342976300.db2.gz ZRXVSPAUYVSVNR-UHFFFAOYSA-N -1 0 140.142 0.276 50 0 in-vitro ACAARM Cc1cnn(CC(=O)[O-])c1 2549481 342976342 /nfs/dbraw/zinc/97/63/42/342976342.db2.gz FCUDOROFFCNCNP-UHFFFAOYSA-N -1 0 140.142 0.276 50 0 in-vitro ACAARM Cc1n[nH]c(C)c1[C@H]([NH3+])C(=O)[O-] 2559668 342976651 /nfs/dbraw/zinc/97/66/51/342976651.db2.gz LLUFIONGXCUZRI-LURJTMIESA-N -1 0 169.184 0.111 50 0 in-vitro ACAARM CC(C)c1cc(=O)n(C(N)=S)[n-]1 2561776 342976875 /nfs/dbraw/zinc/97/68/75/342976875.db2.gz HGUXMMZEJCRQFN-UHFFFAOYSA-N -1 0 185.252 0.392 50 0 ACAARM CC1=C(C)C(=O)N(CCC(=O)[O-])C1=O 2848786 342980107 /nfs/dbraw/zinc/98/01/07/342980107.db2.gz FBYUKWLOYLEBCO-UHFFFAOYSA-N -1 0 197.190 0.166 50 0 ACAARM Cc1nn(C)cc1CCC(=O)[O-] 2538723 342975401 /nfs/dbraw/zinc/97/54/01/342975401.db2.gz CMOMJMNYQSUZIP-UHFFFAOYSA-N -1 0 168.196 0.746 50 0 in-vitro ACAARM Cc1ccc(N)c(S(=O)(=O)[O-])c1 3861546 342985447 /nfs/dbraw/zinc/98/54/47/342985447.db2.gz LTPSRQRIPCVMKQ-UHFFFAOYSA-N -1 0 187.220 0.824 50 0 ACAARM C[C@H](C(=O)[O-])N1C(=O)CSC1=O 3866150 342985470 /nfs/dbraw/zinc/98/54/70/342985470.db2.gz KQBJNKYGGJWSCE-GSVOUGTGSA-N -1 0 189.192 0.155 50 0 ACAARM Cc1nnc(SCC(=O)[O-])n1C 4294300 342990109 /nfs/dbraw/zinc/99/01/09/342990109.db2.gz CKFUZXUQZMIPKG-UHFFFAOYSA-N -1 0 187.224 0.300 50 0 ACAARM Cc1nc(=O)[nH]c(C)c1CC(=O)[O-] 3888552 342986095 /nfs/dbraw/zinc/98/60/95/342986095.db2.gz BZHPNUFOKOBIBV-UHFFFAOYSA-N -1 0 182.179 0.014 50 0 in-vitro ACAARM Cc1nc2ncccn2c1C(=O)[O-] 4262672 342989736 /nfs/dbraw/zinc/98/97/36/342989736.db2.gz PYCXQEIWKWWRHZ-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 in-vitro ACAARM C[C@]1(C(=O)[O-])CCCO1 4342584 342991140 /nfs/dbraw/zinc/99/11/40/342991140.db2.gz WMQAQMYIZDJCDJ-ZCFIWIBFSA-N -1 0 130.143 0.640 50 0 ACAARM CN(CC(=O)[O-])Cc1ccccn1 4478359 342991939 /nfs/dbraw/zinc/99/19/39/342991939.db2.gz ZWHPSRPVBRXIJM-UHFFFAOYSA-N -1 0 180.207 0.598 50 0 in-vitro ACAARM C[C@H](Cn1cccn1)C(=O)[O-] 4503367 342992201 /nfs/dbraw/zinc/99/22/01/342992201.db2.gz FWIFKSTVTRTEQU-ZCFIWIBFSA-N -1 0 154.169 0.604 50 0 in-vitro ACAARM CCCCNC(=O)COCC(=O)[O-] 4784743 342995456 /nfs/dbraw/zinc/99/54/56/342995456.db2.gz FHXUFSGUMDDKCP-UHFFFAOYSA-N -1 0 189.211 0.004 50 0 ACAARM CC1(C)C(=O)C[C@H]1C(=O)[O-] 5049396 342998335 /nfs/dbraw/zinc/99/83/35/342998335.db2.gz MGZMYBGVLXPPOG-BYPYZUCNSA-N -1 0 142.154 0.686 50 0 in-vitro ACAARM CC1(C)[C@@H](C(N)=O)CC[C@]1(C)C(=O)[O-] 5447401 343003118 /nfs/dbraw/zinc/00/31/18/343003118.db2.gz NPCHNZVQOCCEIW-LHLIQPBNSA-N -1 0 199.250 0.999 50 0 in-vitro ACAARM CC1(C)[C@@H](C(N)=O)CC[C@@]1(C)C(=O)[O-] 5447400 343003120 /nfs/dbraw/zinc/00/31/20/343003120.db2.gz NPCHNZVQOCCEIW-LDWIPMOCSA-N -1 0 199.250 0.999 50 0 in-vitro ACAARM Cc1cc(NN)[n-]c2nnc(N)c1-2 5459855 343003133 /nfs/dbraw/zinc/00/31/33/343003133.db2.gz BCPYCDPJIBVREO-UHFFFAOYSA-N -1 0 178.199 0.134 50 0 ACAARM C[C@H](NC(=O)c1cccnc1)C(=O)[O-] 4949293 342996860 /nfs/dbraw/zinc/99/68/60/342996860.db2.gz BXXVFSAYKXAKAO-LURJTMIESA-N -1 0 194.190 0.285 50 0 ACAARM O=C([N-][C@@H]1CCC[C@H]1O)C(F)(F)F 5600405 343005510 /nfs/dbraw/zinc/00/55/10/343005510.db2.gz BEQSKKYOZUIGIP-RFZPGFLSSA-N -1 0 197.156 0.578 50 0 ACAARM O=C([N-][C@H]1CCC[C@H]1O)C(F)(F)F 5600275 343005566 /nfs/dbraw/zinc/00/55/66/343005566.db2.gz BEQSKKYOZUIGIP-CRCLSJGQSA-N -1 0 197.156 0.578 50 0 ACAARM CCc1nc(SCC(=O)[O-])n[nH]1 5686684 343006691 /nfs/dbraw/zinc/00/66/91/343006691.db2.gz AHIZVWLSIUZYEI-UHFFFAOYSA-N -1 0 187.224 0.544 50 0 in-vitro ACAARM CN(C)C(=O)[O-] 5688725 343006716 /nfs/dbraw/zinc/00/67/16/343006716.db2.gz DWLVWMUCHSLGSU-UHFFFAOYSA-N -1 0 89.094 0.226 50 0 in-vitro ACAARM CC[C@H](C)[C@@H](O)C(=O)[O-] 5925366 343009916 /nfs/dbraw/zinc/00/99/16/343009916.db2.gz RILPIWOPNGRASR-CRCLSJGQSA-N -1 0 132.159 0.478 50 0 in-vitro ACAARM CC1=N[C@@H](C(=O)[O-])CC1 5964646 343010622 /nfs/dbraw/zinc/01/06/22/343010622.db2.gz KPVXTRPRSOUYMZ-RXMQYKEDSA-N -1 0 127.143 0.694 50 0 in-vitro ACAARM C[C@H](C(=O)[O-])[C@@H](C)O 6021105 343011180 /nfs/dbraw/zinc/01/11/80/343011180.db2.gz VEXDRERIMPLZLU-IUYQGCFVSA-N -1 0 118.132 0.088 50 0 endogenous,in-man ACAARM Cc1n[n-]c(=S)o1 5825346 343009126 /nfs/dbraw/zinc/00/91/26/343009126.db2.gz ZVGKPQCCKGLQPB-UHFFFAOYSA-N -1 0 116.145 0.667 50 0 in-vitro ACAARM C[C@](N)(C(=O)[O-])C(F)(F)F 6668072 343016061 /nfs/dbraw/zinc/01/60/61/343016061.db2.gz JBQBFDPQDFDHEC-VKHMYHEASA-N -1 0 157.091 0.351 50 0 in-vitro ACAARM Cc1cc(O)cc(=O)n1CCC(=O)[O-] 7996578 343017644 /nfs/dbraw/zinc/01/76/44/343017644.db2.gz QTULSHJBUBOZOY-UHFFFAOYSA-N -1 0 197.190 0.337 50 0 biogenic ACAARM O=S(=O)([N-]F)c1ccccc1 8251260 343018315 /nfs/dbraw/zinc/01/83/15/343018315.db2.gz CJYQZTZSYREQBD-UHFFFAOYSA-N -1 0 175.184 0.849 50 0 in-vitro ACAARM Cc1cc(=O)[nH]c2c([S-])nnn12 8300522 343018320 /nfs/dbraw/zinc/01/83/20/343018320.db2.gz WHWFIXCSNGTXSD-UHFFFAOYSA-N -1 0 182.208 0.015 50 0 ACAARM Cc1c[nH]cc(C(=O)[O-])c1=O 8548740 343018544 /nfs/dbraw/zinc/01/85/44/343018544.db2.gz GGFJMMODEZOLIY-UHFFFAOYSA-N -1 0 153.137 0.382 50 0 in-vitro ACAARM C[S@](=O)C=C([O-])c1ccccc1O 8556799 343018742 /nfs/dbraw/zinc/01/87/42/343018742.db2.gz FWLIEUDMZIYEAW-CYBMUJFWSA-N -1 0 198.243 0.953 50 0 ACAARM Cc1nc(N)[nH]c(=O)c1[C@H](C)C(=O)[O-] 8743585 343021335 /nfs/dbraw/zinc/02/13/35/343021335.db2.gz UNLZKIKEQJVZEJ-VKHMYHEASA-N -1 0 197.194 0.261 50 0 ACAARM C[C@H](CC(=O)[O-])CC(=O)N(C)C 9849803 343021778 /nfs/dbraw/zinc/02/17/78/343021778.db2.gz VICPYJHQZBYFHO-LURJTMIESA-N -1 0 173.212 0.576 50 0 ACAARM CN1C(=O)Cc2cc(C(=O)[O-])ccc21 11730203 343024047 /nfs/dbraw/zinc/02/40/47/343024047.db2.gz FBTOSQDXUJQZTF-UHFFFAOYSA-N -1 0 191.186 0.904 50 0 in-vitro ACAARM CCC(=O)N1CCCC[C@@H]1C(=O)[O-] 11638262 343024058 /nfs/dbraw/zinc/02/40/58/343024058.db2.gz VKARCZKZPJUTSF-SSDOTTSWSA-N -1 0 185.223 0.862 50 0 in-vitro ACAARM Cc1nc(C2CC2)[nH]c(=O)c1C(=O)[O-] 12732091 343031892 /nfs/dbraw/zinc/03/18/92/343031892.db2.gz GTRLMSIMTPUBTF-UHFFFAOYSA-N -1 0 194.190 0.654 50 0 ACAARM Cc1[nH]nc2ncc(C(=O)[O-])cc12 12559600 343031953 /nfs/dbraw/zinc/03/19/53/343031953.db2.gz LXSNZLZWYNZHEH-UHFFFAOYSA-N -1 0 177.163 0.965 50 0 in-vitro ACAARM C[C@H]1CN([C@@H](C)C(=O)[O-])C[C@@H](C)O1 11798215 343024584 /nfs/dbraw/zinc/02/45/84/343024584.db2.gz MXAGXWIBRZPNRW-RNJXMRFFSA-N -1 0 187.239 0.569 50 0 in-vitro ACAARM Cc1cc(O)cc(=O)n1[C@H](C)C(=O)[O-] 11770344 343024652 /nfs/dbraw/zinc/02/46/52/343024652.db2.gz FKYJREKCAWKWJX-ZCFIWIBFSA-N -1 0 197.190 0.508 50 0 ACAARM CC(C)[C@@H](Nc1ncccn1)C(=O)[O-] 13536181 343035577 /nfs/dbraw/zinc/03/55/77/343035577.db2.gz RKKICYDIFVXALK-SSDOTTSWSA-N -1 0 195.222 0.998 50 0 ACAARM Cc1cc2nc3c(c(=O)n2[n-]1)CCC3 17042731 343046090 /nfs/dbraw/zinc/04/60/90/343046090.db2.gz ACTDFYKUUXOWGY-UHFFFAOYSA-N -1 0 189.218 0.820 50 0 ACAARM CC1=N[C@H](C(=O)[O-])CS1 14983301 343040670 /nfs/dbraw/zinc/04/06/70/343040670.db2.gz AYLFNWRGEZKWFP-BYPYZUCNSA-N -1 0 145.183 0.605 50 0 in-vitro ACAARM Cc1nc2nc(C)c(C(=O)[O-])cn2n1 14988568 343041089 /nfs/dbraw/zinc/04/10/89/343041089.db2.gz OXZSYTYCUIOKFD-UHFFFAOYSA-N -1 0 192.178 0.439 50 0 ACAARM Cc1c(C)c(=O)[nH][n-]c1=O 15022339 343041322 /nfs/dbraw/zinc/04/13/22/343041322.db2.gz QLFHLLQTPRTMLL-UHFFFAOYSA-N -1 0 140.142 0.092 50 0 in-vitro ACAARM CC(C)S(=O)[O-] 15444459 343042120 /nfs/dbraw/zinc/04/21/20/343042120.db2.gz AQAAVCJTEANSGJ-UHFFFAOYSA-N -1 0 108.162 0.617 50 0 in-vitro ACAARM Cc1ncc(Br)c(=O)[n-]1 16082606 343043276 /nfs/dbraw/zinc/04/32/76/343043276.db2.gz WXBZTJGZVILJIA-UHFFFAOYSA-N -1 0 189.012 0.841 50 0 in-vitro ACAARM Cc1cc(=O)n2c(=S)[n-]nc2[nH]1 18206125 343048230 /nfs/dbraw/zinc/04/82/30/343048230.db2.gz HGJLLONXGPLCEM-UHFFFAOYSA-N -1 0 182.208 0.389 50 0 ACAARM Cc1cc(C)c(C(=O)[O-])c(=O)o1 18194122 343048421 /nfs/dbraw/zinc/04/84/21/343048421.db2.gz DKYBNUZQEWAUNR-UHFFFAOYSA-N -1 0 168.148 0.955 50 0 ACAARM Cc1cc(NC(=O)C(=O)[O-])no1 19092036 343050607 /nfs/dbraw/zinc/05/06/07/343050607.db2.gz YQLZGIZUEZWTTQ-UHFFFAOYSA-N -1 0 170.124 0.006 50 0 in-vitro ACAARM CC1=NO[C@@](C)(C(=O)[O-])C1 19093278 343051141 /nfs/dbraw/zinc/05/11/41/343051141.db2.gz SKHXMZPMVWJQQE-ZCFIWIBFSA-N -1 0 143.142 0.626 50 0 in-vitro ACAARM CNC(=O)NC1(C(=O)[O-])CCCC1 19257293 343051948 /nfs/dbraw/zinc/05/19/48/343051948.db2.gz CBPACNWSZHPURF-UHFFFAOYSA-N -1 0 186.211 0.313 50 0 in-vitro ACAARM CCc1nccn1CCC(=O)[O-] 19523664 343057720 /nfs/dbraw/zinc/05/77/20/343057720.db2.gz OFSBWDCMIJCCSM-UHFFFAOYSA-N -1 0 168.196 0.920 50 0 in-vitro ACAARM CN1N=C(CCC(=O)[O-])CCC1=O 19948589 343064941 /nfs/dbraw/zinc/06/49/41/343064941.db2.gz IJPLDVFDWUMVRI-UHFFFAOYSA-N -1 0 184.195 0.459 50 0 ACAARM Cc1noc(CCCC(=O)[O-])n1 20593827 343074382 /nfs/dbraw/zinc/07/43/82/343074382.db2.gz BOUBQXLSWMTHTF-UHFFFAOYSA-N -1 0 170.168 0.785 50 0 ACAARM CCC(CC)NC(=O)C(=O)[O-] 20204797 343068881 /nfs/dbraw/zinc/06/88/81/343068881.db2.gz JEHWLPWXBVPHNT-UHFFFAOYSA-N -1 0 159.185 0.376 50 0 ACAARM CC(C)n1nc(C(=O)[O-])cc1N 20314107 343071702 /nfs/dbraw/zinc/07/17/02/343071702.db2.gz HIGJGFBYXKNSQG-UHFFFAOYSA-N -1 0 169.184 0.744 50 0 in-vitro ACAARM Cc1cc(=O)[nH]c2cc(C(=O)[O-])nn12 20344149 343071981 /nfs/dbraw/zinc/07/19/81/343071981.db2.gz IDXDCHOXWPFNFU-UHFFFAOYSA-N -1 0 193.162 0.442 50 0 ACAARM Cc1nn2cc(C(=O)[O-])nc2s1 20357950 343072016 /nfs/dbraw/zinc/07/20/16/343072016.db2.gz XPVBUTIMBWWGJS-UHFFFAOYSA-N -1 0 183.192 0.797 50 0 ACAARM CC(C)c1ncc(C(=O)[O-])c(=O)[nH]1 22124069 343079286 /nfs/dbraw/zinc/07/92/86/343079286.db2.gz SREWNDKSRPDGQB-UHFFFAOYSA-N -1 0 182.179 0.592 50 0 biogenic,in-vitro ACAARM CC(C)c1nnc(C(=O)[O-])o1 21302740 343075229 /nfs/dbraw/zinc/07/52/29/343075229.db2.gz FNVVCBJRDHVXOL-UHFFFAOYSA-N -1 0 156.141 0.891 50 0 ACAARM Cc1nn2cc(CC(=O)[O-])nc2s1 31974120 343094940 /nfs/dbraw/zinc/09/49/40/343094940.db2.gz UXNWAVVHBGSHCY-UHFFFAOYSA-N -1 0 197.219 0.726 50 0 in-vitro ACAARM Cc1cc(=O)c(C(=O)[O-])cn1C 26474633 343088775 /nfs/dbraw/zinc/08/87/75/343088775.db2.gz WKIVLYSBCFMIPY-UHFFFAOYSA-N -1 0 167.164 0.392 50 0 in-vitro ACAARM Cc1ncc(N)cc1C(=O)[O-] 26506943 343088783 /nfs/dbraw/zinc/08/87/83/343088783.db2.gz PGJSHAJEEDGWCC-UHFFFAOYSA-N -1 0 152.153 0.670 50 0 in-vitro ACAARM Cc1noc(C(=O)[O-])n1 28948638 343092326 /nfs/dbraw/zinc/09/23/26/343092326.db2.gz NNNNJRNVSNNCGK-UHFFFAOYSA-N -1 0 128.087 0.076 50 0 in-vitro ACAARM C[C@H](C(=O)[O-])[C@@H]1CCCO1 34300322 343116089 /nfs/dbraw/zinc/11/60/89/343116089.db2.gz PAUJCMUQMZXIJQ-WDSKDSINSA-N -1 0 144.170 0.886 50 0 ACAARM O=C([O-])C[C@H]1CCCS1(=O)=O 34615613 343123392 /nfs/dbraw/zinc/12/33/92/343123392.db2.gz QAAMMQJXNSQLHE-RXMQYKEDSA-N -1 0 178.209 0.038 50 0 ACAARM CCc1nnc2c(C(=O)[O-])cccn12 36241188 343142849 /nfs/dbraw/zinc/14/28/49/343142849.db2.gz RKCLHBSRFDUBGY-UHFFFAOYSA-N -1 0 191.190 0.990 50 0 ACAARM CCc1cc(=O)[n-]o1 36466056 343146393 /nfs/dbraw/zinc/14/63/93/343146393.db2.gz COJBJDILSDCGSL-UHFFFAOYSA-N -1 0 113.116 0.943 50 0 ACAARM CC(C)[C@@H](O)[C@@H](C)C(=O)[O-] 38282075 343186506 /nfs/dbraw/zinc/18/65/06/343186506.db2.gz ICRIJRMABYUYBG-PHDIDXHHSA-N -1 0 146.186 0.724 50 0 in-vitro ACAARM CC1(C)OC[C@@H](C(=O)[O-])O1 38282072 343186511 /nfs/dbraw/zinc/18/65/11/343186511.db2.gz OZPFVBLDYBXHAF-BYPYZUCNSA-N -1 0 146.142 0.223 50 0 biogenic,in-vitro ACAARM CC(C)[C@](C)(O)C(=O)[O-] 38301403 343186980 /nfs/dbraw/zinc/18/69/80/343186980.db2.gz JRQZJRDOZAJRTN-LURJTMIESA-N -1 0 132.159 0.478 50 0 in-vitro ACAARM Cc1nnc(C(=O)[O-])s1 38804027 343190682 /nfs/dbraw/zinc/19/06/82/343190682.db2.gz JQLASBNYQPPBCN-UHFFFAOYSA-N -1 0 144.155 0.545 50 0 in-vitro ACAARM Cc1cnc(C)c(C(=O)[O-])n1 39057604 343194687 /nfs/dbraw/zinc/19/46/87/343194687.db2.gz BKKOBNUFBYAVQN-UHFFFAOYSA-N -1 0 152.153 0.792 50 0 in-vitro ACAARM Cc1c(NN)cccc1C(=O)[O-] 38804422 343190518 /nfs/dbraw/zinc/19/05/18/343190518.db2.gz KKAVZGLBDJOWNF-UHFFFAOYSA-N -1 0 166.180 0.979 50 0 ACAARM CC1(C(=O)[O-])COC(=O)OC1 39066893 343195807 /nfs/dbraw/zinc/19/58/07/343195807.db2.gz VVVXQWXJTSMUBY-UHFFFAOYSA-N -1 0 160.125 0.244 50 0 ACAARM Cc1c[n+]([O-])ccc1C(=O)[O-] 39066322 343195843 /nfs/dbraw/zinc/19/58/43/343195843.db2.gz OMPBCHVDILLLFU-UHFFFAOYSA-N -1 0 153.137 0.327 50 0 ACAARM Cc1ccc(O)c(C(=O)[O-])n1 39206616 343206104 /nfs/dbraw/zinc/20/61/04/343206104.db2.gz UHQXFPODUKYDSK-UHFFFAOYSA-N -1 0 153.137 0.794 50 0 ACAARM CCc1nc(=O)o[n-]1 39206214 343206110 /nfs/dbraw/zinc/20/61/10/343206110.db2.gz XDAARBVMIPYNNG-UHFFFAOYSA-N -1 0 114.104 0.338 50 0 in-vitro ACAARM CCc1nc[n-]c(=O)c1Cl 40435022 343217894 /nfs/dbraw/zinc/21/78/94/343217894.db2.gz WCXWRFSKLBACLE-UHFFFAOYSA-N -1 0 158.588 0.986 50 0 ACAARM C[C@](O)(C(=O)[O-])C1CC1 40733715 343222874 /nfs/dbraw/zinc/22/28/74/343222874.db2.gz RSLBTTSLQYKDLV-ZCFIWIBFSA-N -1 0 130.143 0.232 50 0 in-vitro ACAARM C[C@H](C[S@@](C)=O)C(=O)[O-] 40960408 343225069 /nfs/dbraw/zinc/22/50/69/343225069.db2.gz GMUYWEFEKTWXQE-MOFOKWOHSA-N -1 0 150.199 0.086 50 0 in-vitro ACAARM Cc1c[nH]c(=O)c(C(=O)[O-])c1 43224389 343250821 /nfs/dbraw/zinc/25/08/21/343250821.db2.gz XPFTYBICSCXZSW-UHFFFAOYSA-N -1 0 153.137 0.382 50 0 in-vitro ACAARM CCc1c(C(=O)[O-])nn2c1OCCC2 45930103 343272693 /nfs/dbraw/zinc/27/26/93/343272693.db2.gz WKSNTTQNSUJJJP-UHFFFAOYSA-N -1 0 196.206 0.926 50 0 ACAARM Cc1nnccc1C(=O)[O-] 45921027 343272698 /nfs/dbraw/zinc/27/26/98/343272698.db2.gz UTQRGFJATKOAMS-UHFFFAOYSA-N -1 0 138.126 0.483 50 0 in-vitro ACAARM Cc1cc(C(=O)[O-])c2c(=O)[nH]nc-2[nH]1 47843689 343273164 /nfs/dbraw/zinc/27/31/64/343273164.db2.gz AXXOAESAQCCXAU-UHFFFAOYSA-N -1 0 193.162 0.670 50 0 in-vitro ACAARM Cc1ncoc1C(=O)[O-] 49585028 343276175 /nfs/dbraw/zinc/27/61/75/343276175.db2.gz ZIXUNDOOBLSXPE-UHFFFAOYSA-N -1 0 127.099 0.681 50 0 ACAARM CCc1c[nH]c(=O)c(C(=O)[O-])c1 54159071 343318937 /nfs/dbraw/zinc/31/89/37/343318937.db2.gz NVAGFQYNASHIGM-UHFFFAOYSA-N -1 0 167.164 0.636 50 0 ACAARM Cc1nc(N)nc(C)c1C(=O)[O-] 54836248 343330293 /nfs/dbraw/zinc/33/02/93/343330293.db2.gz MWCIFNSXTVBSQE-UHFFFAOYSA-N -1 0 167.168 0.374 50 0 in-vitro ACAARM CN1C(=O)CS/C1=C\C(=O)[O-] 59506010 343345385 /nfs/dbraw/zinc/34/53/85/343345385.db2.gz ALNQRRSGSUDFFL-DJWKRKHSSA-N -1 0 173.193 0.118 50 0 ACAARM Cc1nn(C)cc1[O-] 59636719 343346589 /nfs/dbraw/zinc/34/65/89/343346589.db2.gz XVUBEOHZTPQLCM-UHFFFAOYSA-N -1 0 112.132 0.434 50 0 ACAARM Cc1ccc(C(=O)[O-])c[n+]1[O-] 71257426 343552025 /nfs/dbraw/zinc/55/20/25/343552025.db2.gz NKUWMQONYMUDFU-UHFFFAOYSA-N -1 0 153.137 0.327 50 0 ACAARM Cc1cc(=O)cc(C(=O)[O-])n1C 72362053 343569924 /nfs/dbraw/zinc/56/99/24/343569924.db2.gz MEAFNJVXTJKASJ-UHFFFAOYSA-N -1 0 167.164 0.392 50 0 in-vitro ACAARM Cc1nnc2n1CCC[C@@H]2C(=O)[O-] 74302701 343572137 /nfs/dbraw/zinc/57/21/37/343572137.db2.gz QNTKYIFTDGWSBF-LURJTMIESA-N -1 0 181.195 0.549 50 0 ACAARM C[C@H]1OCCC[C@H]1C(=O)[O-] 84249295 343633120 /nfs/dbraw/zinc/63/31/20/343633120.db2.gz XMLJYPBOFYNZTP-PHDIDXHHSA-N -1 0 144.170 0.886 50 0 in-vitro ACAARM Cn1nc2c(c1C(=O)[O-])COCC2 84309621 343633510 /nfs/dbraw/zinc/63/35/10/343633510.db2.gz ZGDBTZNBKHQCPL-UHFFFAOYSA-N -1 0 182.179 0.191 50 0 ACAARM C[C@@H](CC(=O)[O-])C(C)(C)O 84327982 343634110 /nfs/dbraw/zinc/63/41/10/343634110.db2.gz SLULONHUVWQZBK-YFKPBYRVSA-N -1 0 146.186 0.868 50 0 ACAARM Cc1nnc2cccc(C(=O)[O-])n12 84333479 343634705 /nfs/dbraw/zinc/63/47/05/343634705.db2.gz NYEHMNJQFYDDJC-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 ACAARM CC(C)Oc1ncc(C(=O)[O-])cn1 85652942 343646126 /nfs/dbraw/zinc/64/61/26/343646126.db2.gz BVFBMMXABHHKSC-UHFFFAOYSA-N -1 0 182.179 0.962 50 0 ACAARM CC[C@H]1OCC[C@H]1C(=O)[O-] 86245343 343651044 /nfs/dbraw/zinc/65/10/44/343651044.db2.gz HFPFPHAYXNXEFW-PHDIDXHHSA-N -1 0 144.170 0.886 50 0 in-vitro ACAARM Cc1cc(C(=O)[O-])nn1CCF 95093819 343680713 /nfs/dbraw/zinc/68/07/13/343680713.db2.gz UXCVEZHDXCMIEU-UHFFFAOYSA-N -1 0 172.159 0.859 50 0 ACAARM C[C@H]1COc2c(C(=O)[O-])cnn2C1 90397455 343675125 /nfs/dbraw/zinc/67/51/25/343675125.db2.gz ZLWNTPNSLMXJIO-RXMQYKEDSA-N -1 0 182.179 0.610 50 0 ACAARM CC1(C)COc2c(C(=O)[O-])cnn2C1 90397413 343675139 /nfs/dbraw/zinc/67/51/39/343675139.db2.gz YPKVOUVLSOOEMH-UHFFFAOYSA-N -1 0 196.206 1.000 50 0 ACAARM CC(C)n1ncc(C(=O)[O-])c1N 90225684 343675152 /nfs/dbraw/zinc/67/51/52/343675152.db2.gz IAJRTGABDFKUSX-UHFFFAOYSA-N -1 0 169.184 0.744 50 0 ACAARM Cc1n[nH]c2c1C[C@@H](C(=O)[O-])CC2 90411052 343675161 /nfs/dbraw/zinc/67/51/61/343675161.db2.gz GAEXPQISYGPHGQ-LURJTMIESA-N -1 0 180.207 0.908 50 0 ACAARM CC1(C)COc2cc(C(=O)[O-])nn2C1 90397386 343675164 /nfs/dbraw/zinc/67/51/64/343675164.db2.gz WAPAGKUGKAJGBH-UHFFFAOYSA-N -1 0 196.206 1.000 50 0 ACAARM Cc1n[nH]c2c1C[C@H](C(=O)[O-])CC2 90411053 343675187 /nfs/dbraw/zinc/67/51/87/343675187.db2.gz GAEXPQISYGPHGQ-ZCFIWIBFSA-N -1 0 180.207 0.908 50 0 ACAARM Cc1cc(C(=O)[O-])n(CCF)n1 95098655 343682400 /nfs/dbraw/zinc/68/24/00/343682400.db2.gz POTGHTAZHAJKGO-UHFFFAOYSA-N -1 0 172.159 0.859 50 0 ACAARM O=C([O-])CCc1[nH]nc2ncccc12 95642821 343685446 /nfs/dbraw/zinc/68/54/46/343685446.db2.gz CGBKNASBQWYQQN-UHFFFAOYSA-N -1 0 191.190 0.975 50 0 ACAARM CC1(C(=O)[O-])CC(=O)C1 95707266 343685994 /nfs/dbraw/zinc/68/59/94/343685994.db2.gz GURNKGAMQJTVCQ-UHFFFAOYSA-N -1 0 128.127 0.440 50 0 in-vitro ACAARM CC[C@@]1(C(=O)[O-])CC(F)(F)CN1 96028440 343692966 /nfs/dbraw/zinc/69/29/66/343692966.db2.gz PEYCESLXUIQOTG-LURJTMIESA-N -1 0 179.166 0.848 50 0 ACAARM CC[C@@](C)(CO)C(=O)[O-] 104693085 343735320 /nfs/dbraw/zinc/73/53/20/343735320.db2.gz XSEPYPDPHNTXBX-LURJTMIESA-N -1 0 132.159 0.480 50 0 ACAARM O=C([O-])[C@H]1Cc2nnc(C3CC3)n2C1 107136368 343743690 /nfs/dbraw/zinc/74/36/90/343743690.db2.gz HGQPCXLZWOTNPS-LURJTMIESA-N -1 0 193.206 0.412 50 0 ACAARM CC(C)Oc1nccc(C(=O)[O-])n1 107343643 343749847 /nfs/dbraw/zinc/74/98/47/343749847.db2.gz BGOBCHTZTRDJEC-UHFFFAOYSA-N -1 0 182.179 0.962 50 0 ACAARM O=C([O-])[C@@H]1[C@H]2CCOC[C@H]21 110748945 343753789 /nfs/dbraw/zinc/75/37/89/343753789.db2.gz ASUKEWRBGZOLAH-KVQBGUIXSA-N -1 0 142.154 0.354 50 0 ACAARM CCC(=O)C(=O)[O-] 24943387 166058945 /nfs/dbraw/zinc/05/89/45/166058945.db2.gz RTWLEDIMOQVWDF-IHWYPQMZSA-N -1 0 102.089 0.533 50 0 ACAARM C/C=C(\C)C(=O)NCC(=O)[O-] 2522750 166059253 /nfs/dbraw/zinc/05/92/53/166059253.db2.gz WRUSVQOKJIDBLP-HWKANZROSA-N -1 0 157.169 0.153 50 0 endogenous,in-man ACAARM C/C=C(\OC)C(=O)[O-] 5240167 166060171 /nfs/dbraw/zinc/06/01/71/166060171.db2.gz NVPNCVRJVRLJMU-ARJAWSKDSA-N -1 0 116.116 0.621 50 0 ACAARM C/C=C/[C@@H](O)C(=O)[O-] 34083801 166064546 /nfs/dbraw/zinc/06/45/46/166064546.db2.gz CISWUHBXRKFIDA-FSSWKIGTSA-N -1 0 116.116 0.008 50 0 ACAARM C/C=C/[C@H](O)C(=O)[O-] 34083798 166064643 /nfs/dbraw/zinc/06/46/43/166064643.db2.gz CISWUHBXRKFIDA-ZPYNKGFJSA-N -1 0 116.116 0.008 50 0 ACAARM CC=C1OC(=O)C(C(=O)OCC)=C1[O-] 17111965 166066752 /nfs/dbraw/zinc/06/67/52/166066752.db2.gz ZKZIDMUATAZTQX-HWKANZROSA-N -1 0 198.174 0.822 50 0 ACAARM C=C(F)C(=O)[O-] 2573960 166139698 /nfs/dbraw/zinc/13/96/98/166139698.db2.gz TYCFGHUTYSLISP-UHFFFAOYSA-N -1 0 90.053 0.554 50 0 in-vitro ACAARM C=C/C=C/C(=O)[O-] 1747122 166142248 /nfs/dbraw/zinc/14/22/48/166142248.db2.gz SDVVLIIVFBKBMG-ONEGZZNKSA-N -1 0 98.101 0.813 50 0 in-vitro ACAARM C=CC(=O)N1CCC[C@H](C(=O)[O-])C1 19435246 166153294 /nfs/dbraw/zinc/15/32/94/166153294.db2.gz VBROFLVSVXVQEG-ZETCQYMHSA-N -1 0 183.207 0.496 50 0 ACAARM C=CC(=O)N1CCC[C@H]1CC(=O)[O-] 42161202 166153316 /nfs/dbraw/zinc/15/33/16/166153316.db2.gz VZIVKHRXDMIDHK-ZETCQYMHSA-N -1 0 183.207 0.638 50 0 ACAARM C=CC(=O)N1CCCC[C@H]1C(=O)[O-] 19515653 166153593 /nfs/dbraw/zinc/15/35/93/166153593.db2.gz HQDWIBHZAAYQFT-ZETCQYMHSA-N -1 0 183.207 0.638 50 0 in-vitro ACAARM C=CC(=O)N(CC)CC(=O)[O-] 38016659 166153895 /nfs/dbraw/zinc/15/38/95/166153895.db2.gz NQAYDNHKIKCYNL-UHFFFAOYSA-N -1 0 157.169 0.106 50 0 in-vitro ACAARM C=CC(=O)N1CCC[C@H]1C(=O)[O-] 5432072 166154130 /nfs/dbraw/zinc/15/41/30/166154130.db2.gz UTDSSTFBUGDVAI-LURJTMIESA-N -1 0 169.180 0.248 50 0 ACAARM C=CC(=O)NCCCCCC(=O)[O-] 1565130 166154675 /nfs/dbraw/zinc/15/46/75/166154675.db2.gz SAQWCPXBLNGTCC-UHFFFAOYSA-N -1 0 185.223 0.934 50 0 in-vitro ACAARM C=CC(=O)N1CCC(C(=O)[O-])CC1 19432151 166154873 /nfs/dbraw/zinc/15/48/73/166154873.db2.gz XBUIBIHOIQNJQG-UHFFFAOYSA-N -1 0 183.207 0.496 50 0 in-vitro ACAARM C=CC(=O)N1CCCC[C@@H]1C(=O)[O-] 19515655 166154899 /nfs/dbraw/zinc/15/48/99/166154899.db2.gz HQDWIBHZAAYQFT-SSDOTTSWSA-N -1 0 183.207 0.638 50 0 in-vitro ACAARM C=CC(=O)N1CC[C@@H](C(=O)[O-])C1 62119172 166154901 /nfs/dbraw/zinc/15/49/01/166154901.db2.gz WAQCGNDULBMNQJ-ZCFIWIBFSA-N -1 0 169.180 0.106 50 0 ACAARM C=CC(=O)N1CC[C@H](C(=O)[O-])C1 62119171 166154913 /nfs/dbraw/zinc/15/49/13/166154913.db2.gz WAQCGNDULBMNQJ-LURJTMIESA-N -1 0 169.180 0.106 50 0 ACAARM C=CC(=O)N1CCC[C@@H]1C(=O)[O-] 1565158 166155051 /nfs/dbraw/zinc/15/50/51/166155051.db2.gz UTDSSTFBUGDVAI-ZCFIWIBFSA-N -1 0 169.180 0.248 50 0 ACAARM C=CC(=O)N1CCC[C@@H](CC(=O)[O-])C1 54296162 166155195 /nfs/dbraw/zinc/15/51/95/166155195.db2.gz KHOLKKBBHYAMQW-QMMMGPOBSA-N -1 0 197.234 0.886 50 0 ACAARM C=CC(=O)N1CCC[C@@H](C(=O)[O-])C1 19435244 166155226 /nfs/dbraw/zinc/15/52/26/166155226.db2.gz VBROFLVSVXVQEG-SSDOTTSWSA-N -1 0 183.207 0.496 50 0 ACAARM C=CC(=O)OCCC(=O)[O-] 2389977 166159491 /nfs/dbraw/zinc/15/94/91/166159491.db2.gz CYUZOYPRAQASLN-UHFFFAOYSA-N -1 0 144.126 0.190 50 0 ACAARM C=CC(=O)OC(C)(C)C(=O)[O-] 17537764 166159503 /nfs/dbraw/zinc/15/95/03/166159503.db2.gz LJZUOSRNSGKMNE-UHFFFAOYSA-N -1 0 158.153 0.579 50 0 in-vitro ACAARM C=CC(=O)[O-] 895281 166159947 /nfs/dbraw/zinc/15/99/47/166159947.db2.gz NIXOWILDQLNWCW-UHFFFAOYSA-N -1 0 72.063 0.257 50 0 endogenous,in-man ACAARM C=CS(=O)(=O)[O-] 4216798 166212022 /nfs/dbraw/zinc/21/20/22/166212022.db2.gz NLVXSWCKKBEXTG-UHFFFAOYSA-N -1 0 108.118 0.018 50 0 in-man ACAARM C=C[P@](=O)([O-])O 4352612 166212174 /nfs/dbraw/zinc/21/21/74/166212174.db2.gz ZTWTYVWXUKTLCP-UHFFFAOYSA-N -1 0 108.033 0.308 50 0 ACAARM C=Cn1cc(C(=O)[O-])cn1 29865916 166224804 /nfs/dbraw/zinc/22/48/04/166224804.db2.gz NALOXIKNICPHNW-UHFFFAOYSA-N -1 0 138.126 0.682 50 0 in-vitro ACAARM CC(=N)SCCCS(=O)(=O)[O-] 3130491 166231366 /nfs/dbraw/zinc/23/13/66/166231366.db2.gz SIOPIRGHPDXAHO-UHFFFAOYSA-N -1 0 197.281 0.995 50 0 ACAARM CC(=O)C1(C(=O)[O-])CC1 21303293 166235735 /nfs/dbraw/zinc/23/57/35/166235735.db2.gz JIOYLBIVCRZUEQ-UHFFFAOYSA-N -1 0 128.127 0.440 50 0 in-vitro ACAARM CC(=O)C1=C([O-])CCC1=O 100075344 166236746 /nfs/dbraw/zinc/23/67/46/166236746.db2.gz WYBUYWCJZMQESH-UHFFFAOYSA-N -1 0 140.138 0.124 50 0 ACAARM CC([O-])=C1C(=O)CCCC1=O 100068139 166236759 /nfs/dbraw/zinc/23/67/59/166236759.db2.gz CHNXDYRMRBQOEF-UHFFFAOYSA-N -1 0 154.165 0.514 50 0 in-vivo ACAARM CC([O-])=C1C(=O)OC(C)(C)OC1=O 2580687 166236833 /nfs/dbraw/zinc/23/68/33/166236833.db2.gz BTJDMDJIAAHSRG-UHFFFAOYSA-N -1 0 186.163 0.028 50 0 ACAARM CC(=O)C=C([O-])c1cnn(C)c1 100652746 166239560 /nfs/dbraw/zinc/23/95/60/166239560.db2.gz WLMQLKWTLRJQNB-UHFFFAOYSA-N -1 0 166.180 0.582 50 0 in-vitro ACAARM CC(O)=CC(=O)CCC(=O)[O-] 100036983 166239875 /nfs/dbraw/zinc/23/98/75/166239875.db2.gz WYEPBHZLDUPIOD-UHFFFAOYSA-N -1 0 158.153 0.399 50 0 endogenous,in-man ACAARM CC(=O)CC(=O)[O-] 895089 166240312 /nfs/dbraw/zinc/24/03/12/166240312.db2.gz WDJHALXBUFZDSR-UHFFFAOYSA-N -1 0 102.089 0.050 50 0 endogenous,in-man ACAARM CC(=O)N/C(=C/c1ccco1)C(=O)[O-] 544473 166254116 /nfs/dbraw/zinc/25/41/16/166254116.db2.gz LIVOBOQBRTUTLV-VMPITWQZSA-N -1 0 195.174 0.841 50 0 ACAARM CC(=O)N1CCCCC[C@@H]1C(=O)[O-] 16696771 166257809 /nfs/dbraw/zinc/25/78/09/166257809.db2.gz XWYTXWHLVJKYBA-MRVPVSSYSA-N -1 0 185.223 0.862 50 0 in-vitro ACAARM CC(=O)N1CCCC[C@@H]1C(=O)[O-] 6363267 166257857 /nfs/dbraw/zinc/25/78/57/166257857.db2.gz JACZWLDAHFCGCC-SSDOTTSWSA-N -1 0 171.196 0.472 50 0 ACAARM CC(=O)N1CCCC[C@@]1(C)C(=O)[O-] 77010767 166257952 /nfs/dbraw/zinc/25/79/52/166257952.db2.gz AGRRDHOIAQCWSO-VIFPVBQESA-N -1 0 185.223 0.862 50 0 ACAARM CC(=O)N1CCC(C(=O)[O-])CC1 58130 166258119 /nfs/dbraw/zinc/25/81/19/166258119.db2.gz WFCLWJHOKCQYOQ-UHFFFAOYSA-N -1 0 171.196 0.330 50 0 in-vitro ACAARM CC(=O)N1CCCC[C@@H]1CC(=O)[O-] 38025535 166258199 /nfs/dbraw/zinc/25/81/99/166258199.db2.gz FMJUSBGJDLWLGD-MRVPVSSYSA-N -1 0 185.223 0.862 50 0 in-vitro ACAARM CC(=O)N1CCCCC[C@H]1C(=O)[O-] 16696772 166258768 /nfs/dbraw/zinc/25/87/68/166258768.db2.gz XWYTXWHLVJKYBA-QMMMGPOBSA-N -1 0 185.223 0.862 50 0 in-vitro ACAARM CC(=O)N1CCCC[C@H]1C(=O)[O-] 169386053 166259016 /nfs/dbraw/zinc/25/90/16/166259016.db2.gz JACZWLDAHFCGCC-ZETCQYMHSA-N -1 0 171.196 0.472 50 0 in-vivo ACAARM CC(=O)N1CCCC[C@]1(C)C(=O)[O-] 77010773 166259058 /nfs/dbraw/zinc/25/90/58/166259058.db2.gz AGRRDHOIAQCWSO-SECBINFHSA-N -1 0 185.223 0.862 50 0 ACAARM CC(=O)N1CCCC[C@H]1CC(=O)[O-] 38025536 166259141 /nfs/dbraw/zinc/25/91/41/166259141.db2.gz FMJUSBGJDLWLGD-QMMMGPOBSA-N -1 0 185.223 0.862 50 0 in-vitro ACAARM CC(=O)N1CCC(CC(=O)[O-])CC1 19686082 166259342 /nfs/dbraw/zinc/25/93/42/166259342.db2.gz SPNAWRHVQZEFHH-UHFFFAOYSA-N -1 0 185.223 0.720 50 0 in-vitro ACAARM CC(=O)N1CCC[C@@H](C(=O)[O-])C1 4218540 166260016 /nfs/dbraw/zinc/26/00/16/166260016.db2.gz ODPIDTOGVIDBLN-SSDOTTSWSA-N -1 0 171.196 0.330 50 0 in-vitro ACAARM CC(=O)N1CCC[C@@H](CC(=O)[O-])C1 39038911 166260207 /nfs/dbraw/zinc/26/02/07/166260207.db2.gz UHQRCEZHYXCOPY-QMMMGPOBSA-N -1 0 185.223 0.720 50 0 ACAARM CC(=O)N1CCC[C@H]1CC(=O)[O-] 44378898 166260232 /nfs/dbraw/zinc/26/02/32/166260232.db2.gz DWADYZCPVLAXOZ-ZETCQYMHSA-N -1 0 171.196 0.472 50 0 ACAARM CC(=O)N1CCC[C@@H]1CC(=O)[O-] 44378892 166261033 /nfs/dbraw/zinc/26/10/33/166261033.db2.gz DWADYZCPVLAXOZ-SSDOTTSWSA-N -1 0 171.196 0.472 50 0 ACAARM CC(=O)N1CCC[C@H]1C(=O)[O-] 119664 166261309 /nfs/dbraw/zinc/26/13/09/166261309.db2.gz GNMSLDIYJOSUSW-LURJTMIESA-N -1 0 157.169 0.082 50 0 endogenous,in-vivo ACAARM CC(=O)N1CCC[C@@H](C(=O)[O-])CC1 16696777 166261740 /nfs/dbraw/zinc/26/17/40/166261740.db2.gz GJGQKGPMFOLMPB-MRVPVSSYSA-N -1 0 185.223 0.720 50 0 in-vitro ACAARM CC(=O)N1CCC[C@H](C(=O)[O-])CC1 16696778 166261885 /nfs/dbraw/zinc/26/18/85/166261885.db2.gz GJGQKGPMFOLMPB-QMMMGPOBSA-N -1 0 185.223 0.720 50 0 in-vitro ACAARM CC(=O)N1CCC[C@]1(C)C(=O)[O-] 70617653 166261897 /nfs/dbraw/zinc/26/18/97/166261897.db2.gz VOSYPKQVDFIHEJ-MRVPVSSYSA-N -1 0 171.196 0.472 50 0 ACAARM CC(=O)N1CCC[C@@H]1C(=O)[O-] 119667 166261927 /nfs/dbraw/zinc/26/19/27/166261927.db2.gz GNMSLDIYJOSUSW-ZCFIWIBFSA-N -1 0 157.169 0.082 50 0 endogenous,in-vivo ACAARM CC(=O)N1CCC[C@H](CC(=O)[O-])C1 39038910 166262224 /nfs/dbraw/zinc/26/22/24/166262224.db2.gz UHQRCEZHYXCOPY-MRVPVSSYSA-N -1 0 185.223 0.720 50 0 ACAARM CC(=O)N1CCC[C@H](C(=O)[O-])C1 4218539 166262619 /nfs/dbraw/zinc/26/26/19/166262619.db2.gz ODPIDTOGVIDBLN-ZETCQYMHSA-N -1 0 171.196 0.330 50 0 in-vitro ACAARM CC(=O)N1CC[C@](C)(C(=O)[O-])C1 62912746 166263439 /nfs/dbraw/zinc/26/34/39/166263439.db2.gz NGPONDCWRZQZES-QMMMGPOBSA-N -1 0 171.196 0.330 50 0 in-vitro ACAARM CC(=O)N1CC[C@@](C)(C(=O)[O-])C1 62912745 166264002 /nfs/dbraw/zinc/26/40/02/166264002.db2.gz NGPONDCWRZQZES-MRVPVSSYSA-N -1 0 171.196 0.330 50 0 in-vitro ACAARM CC(=O)NC(C(=O)[O-])=C(Cl)Cl 3123258 166268159 /nfs/dbraw/zinc/26/81/59/166268159.db2.gz QAZLRCCRIHNHRE-UHFFFAOYSA-N -1 0 198.005 0.854 50 0 ACAARM CC(=O)NC1CCC(C(=O)[O-])CC1 37654272 166268182 /nfs/dbraw/zinc/26/81/82/166268182.db2.gz RQFVEAIRYQPUCC-UHFFFAOYSA-N -1 0 185.223 0.766 50 0 in-vitro ACAARM CC(=O)NC1(C(=O)[O-])CCCCC1 19437498 166268596 /nfs/dbraw/zinc/26/85/96/166268596.db2.gz APYLGUGGCARYFQ-UHFFFAOYSA-N -1 0 185.223 0.910 50 0 biogenic,in-vitro ACAARM CC(=O)NC1(C(=O)[O-])CCCC1 1848197 166269441 /nfs/dbraw/zinc/26/94/41/166269441.db2.gz WMLJYVSRHSZWQY-UHFFFAOYSA-N -1 0 171.196 0.520 50 0 in-vitro ACAARM CC(=O)NC(C)(C)CC(=O)[O-] 402309 166269590 /nfs/dbraw/zinc/26/95/90/166269590.db2.gz WYOMFNVGVILWLN-UHFFFAOYSA-N -1 0 159.185 0.376 50 0 ACAARM CC(=O)NC1(CC(=O)[O-])CCCC1 39125928 166269667 /nfs/dbraw/zinc/26/96/67/166269667.db2.gz VVFHZXYODMIYDM-UHFFFAOYSA-N -1 0 185.223 0.910 50 0 ACAARM CC(=O)NCCCCCC(=O)[O-] 1683177 166271662 /nfs/dbraw/zinc/27/16/62/166271662.db2.gz WDSCBUNMANHPFH-UHFFFAOYSA-N -1 0 173.212 0.768 50 0 world ACAARM CC(=O)NCC(C)(C)C(=O)[O-] 17550799 166272372 /nfs/dbraw/zinc/27/23/72/166272372.db2.gz MUGGYLDPNUJPRL-UHFFFAOYSA-N -1 0 159.185 0.233 50 0 in-vitro ACAARM CC(=O)NCCCCC(=O)[O-] 1529588 166273317 /nfs/dbraw/zinc/27/33/17/166273317.db2.gz TZZSWAXSIGWXOS-UHFFFAOYSA-N -1 0 159.185 0.377 50 0 endogenous,in-man ACAARM CC(=O)NCSCCC(=O)[O-] 2560339 166274809 /nfs/dbraw/zinc/27/48/09/166274809.db2.gz MTYMWQMQMYUQBD-UHFFFAOYSA-N -1 0 177.225 0.288 50 0 in-vitro ACAARM CC(=O)NCc1ccc(C(=O)[O-])o1 40542981 166276073 /nfs/dbraw/zinc/27/60/73/166276073.db2.gz OECRLHRWMUECDA-UHFFFAOYSA-N -1 0 183.163 0.614 50 0 in-vitro ACAARM CC(=O)N[C@@H](C(=O)[O-])C(C)C 399366 166277550 /nfs/dbraw/zinc/27/75/50/166277550.db2.gz IHYJTAOFMMMOPX-ZCFIWIBFSA-N -1 0 159.185 0.232 50 0 endogenous,in-man ACAARM CC(=O)N[C@@H](C(=O)[O-])C1CCC1 83823109 166278083 /nfs/dbraw/zinc/27/80/83/166278083.db2.gz GHJOZNKMMRLGJT-SSDOTTSWSA-N -1 0 171.196 0.376 50 0 ACAARM CC(=O)N[C@@H](C(=O)[O-])C1CCCC1 7986295 166278205 /nfs/dbraw/zinc/27/82/05/166278205.db2.gz HHAXMWOBFBJFRE-MRVPVSSYSA-N -1 0 185.223 0.766 50 0 in-vitro ACAARM CC(=O)N[C@@H](C(=O)[O-])c1ccccc1 135398 166278444 /nfs/dbraw/zinc/27/84/44/166278444.db2.gz VKDFZMMOLPIWQQ-SECBINFHSA-N -1 0 193.202 0.948 50 0 in-vitro ACAARM CC(=O)N[C@@H](CC(F)(F)F)C(=O)[O-] 69552815 166278507 /nfs/dbraw/zinc/27/85/07/166278507.db2.gz BCCRZHTXNJUSFS-BYPYZUCNSA-N -1 0 199.128 0.528 50 0 ACAARM CC(=O)N[C@@H](CC(=O)[O-])c1ccco1 203437 166278552 /nfs/dbraw/zinc/27/85/52/166278552.db2.gz QAOLEQUBYVTGKF-ZETCQYMHSA-N -1 0 197.190 0.932 50 0 ACAARM CC(=O)N[C@@H](CC1CC1)C(=O)[O-] 16696743 166278586 /nfs/dbraw/zinc/27/85/86/166278586.db2.gz ZVTFPQYGJPTFQH-ZETCQYMHSA-N -1 0 171.196 0.376 50 0 in-vitro ACAARM CC(=O)N[C@@H](C(=O)[O-])C(C)(C)C 10021510 166278646 /nfs/dbraw/zinc/27/86/46/166278646.db2.gz WPPXAQGLXQAVTE-LURJTMIESA-N -1 0 173.212 0.622 50 0 in-vitro ACAARM CC(=O)N[C@@H](CC(C)C)C(=O)[O-] 135384 166278656 /nfs/dbraw/zinc/27/86/56/166278656.db2.gz WXNXCEHXYPACJF-ZETCQYMHSA-N -1 0 173.212 0.622 50 0 endogenous,world ACAARM CC(=O)N[C@H](C(=O)[O-])C(C)C 399365 166279377 /nfs/dbraw/zinc/27/93/77/166279377.db2.gz IHYJTAOFMMMOPX-LURJTMIESA-N -1 0 159.185 0.232 50 0 endogenous,in-man ACAARM CC(=O)N[C@H](C(=O)[O-])C1CCCC1 7986294 166279433 /nfs/dbraw/zinc/27/94/33/166279433.db2.gz HHAXMWOBFBJFRE-QMMMGPOBSA-N -1 0 185.223 0.766 50 0 in-vitro ACAARM CC(=O)N[C@H](C(=O)[O-])C(C)(C)C 12505196 166279632 /nfs/dbraw/zinc/27/96/32/166279632.db2.gz WPPXAQGLXQAVTE-ZCFIWIBFSA-N -1 0 173.212 0.622 50 0 in-vitro ACAARM CC(=O)N[C@@](C)(C(=O)[O-])C1CC1 34977424 166280232 /nfs/dbraw/zinc/28/02/32/166280232.db2.gz VWQKLKHJGPCATE-MRVPVSSYSA-N -1 0 171.196 0.376 50 0 biogenic,in-vitro ACAARM CC(=O)N[C@@](C)(C(=O)[O-])C(C)C 1665156 166281047 /nfs/dbraw/zinc/28/10/47/166281047.db2.gz KFAFXURIKULROI-MRVPVSSYSA-N -1 0 173.212 0.622 50 0 ACAARM CC(=O)N[C@H](C(=O)[O-])c1ccccc1 135396 166281393 /nfs/dbraw/zinc/28/13/93/166281393.db2.gz VKDFZMMOLPIWQQ-VIFPVBQESA-N -1 0 193.202 0.948 50 0 in-vitro ACAARM CC(=O)N[C@H](CC1CCC1)C(=O)[O-] 83839145 166282055 /nfs/dbraw/zinc/28/20/55/166282055.db2.gz DRXDVRLDPPYAFI-MRVPVSSYSA-N -1 0 185.223 0.766 50 0 in-vitro ACAARM CC(=O)N[C@H](CC(=O)[O-])c1ccco1 203440 166282227 /nfs/dbraw/zinc/28/22/27/166282227.db2.gz QAOLEQUBYVTGKF-SSDOTTSWSA-N -1 0 197.190 0.932 50 0 ACAARM CC(=O)N[C@H](CC(C)C)C(=O)[O-] 3865059 166282306 /nfs/dbraw/zinc/28/23/06/166282306.db2.gz WXNXCEHXYPACJF-SSDOTTSWSA-N -1 0 173.212 0.622 50 0 endogenous,in-man ACAARM CC(=O)N[C@H](CC(F)(F)F)C(=O)[O-] 69552818 166282675 /nfs/dbraw/zinc/28/26/75/166282675.db2.gz BCCRZHTXNJUSFS-SCSAIBSYSA-N -1 0 199.128 0.528 50 0 ACAARM CC(=O)N[C@H](CC1CC1)C(=O)[O-] 16696742 166283147 /nfs/dbraw/zinc/28/31/47/166283147.db2.gz ZVTFPQYGJPTFQH-SSDOTTSWSA-N -1 0 171.196 0.376 50 0 in-vitro ACAARM CC(=O)N[C@](C)(C(=O)[O-])C(C)C 2048394 166283723 /nfs/dbraw/zinc/28/37/23/166283723.db2.gz KFAFXURIKULROI-QMMMGPOBSA-N -1 0 173.212 0.622 50 0 ACAARM CC(=O)Nc1ccc(N)c(C(=O)[O-])c1 4640612 166284064 /nfs/dbraw/zinc/28/40/64/166284064.db2.gz GSOHXJQXAKNJES-UHFFFAOYSA-N -1 0 194.190 0.925 50 0 ACAARM CC(=O)Nc1snnc1C(=O)[O-] 96319533 166285592 /nfs/dbraw/zinc/28/55/92/166285592.db2.gz DAFCSKFWMIRQTJ-UHFFFAOYSA-N -1 0 187.180 0.195 50 0 ACAARM CC(=O)Nc1ccnc(C(=O)[O-])c1 66322709 166285825 /nfs/dbraw/zinc/28/58/25/166285825.db2.gz JWWWOLMWKMKSJK-UHFFFAOYSA-N -1 0 180.163 0.738 50 0 ACAARM CC(=O)Nc1cccnc1C(=O)[O-] 95829351 166286115 /nfs/dbraw/zinc/28/61/15/166286115.db2.gz AEEOHJDEILSIJN-UHFFFAOYSA-N -1 0 180.163 0.738 50 0 in-vitro ACAARM CC(=O)Nc1ncc(C(=O)[O-])s1 38538047 166286148 /nfs/dbraw/zinc/28/61/48/166286148.db2.gz SJYFSVDACNOHOD-UHFFFAOYSA-N -1 0 186.192 0.800 50 0 in-vitro ACAARM CC(=O)Nc1cncc(C(=O)[O-])c1 1609448 166286663 /nfs/dbraw/zinc/28/66/63/166286663.db2.gz KMRQIJRSLWWZAM-UHFFFAOYSA-N -1 0 180.163 0.738 50 0 in-vitro ACAARM CC(=O)Nc1ccncc1C(=O)[O-] 3163078 166286701 /nfs/dbraw/zinc/28/67/01/166286701.db2.gz RXWQRLWVSNNJDZ-UHFFFAOYSA-N -1 0 180.163 0.738 50 0 ACAARM CC(=O)[O-] 5224164 166286712 /nfs/dbraw/zinc/28/67/12/166286712.db2.gz QTBSBXVTEAMEQO-UHFFFAOYSA-N -1 0 60.052 0.091 50 0 in-man,metabolite ACAARM CC(=O)Nc1ncccc1C(=O)[O-] 2583404 166286729 /nfs/dbraw/zinc/28/67/29/166286729.db2.gz KRKPMLZTPRQPTR-UHFFFAOYSA-N -1 0 180.163 0.738 50 0 ACAARM CC(=O)Nc1c[nH]c(=O)c(C(=O)[O-])c1 39084291 166286832 /nfs/dbraw/zinc/28/68/32/166286832.db2.gz LCOZTTRDDFOZOW-UHFFFAOYSA-N -1 0 196.162 0.444 50 0 ACAARM CC(=O)Nc1cnccc1C(=O)[O-] 2566754 166286893 /nfs/dbraw/zinc/28/68/93/166286893.db2.gz LFRUMUISPVSUDI-UHFFFAOYSA-N -1 0 180.163 0.738 50 0 ACAARM CC(=O)Nc1nc(C(=O)[O-])cs1 368970 166287189 /nfs/dbraw/zinc/28/71/89/166287189.db2.gz ZKINQVZUSLLCJY-UHFFFAOYSA-N -1 0 186.192 0.800 50 0 in-vitro ACAARM CC(=O)O[C@@H]1CS[C@@H](C(=O)[O-])O1 403172 166290415 /nfs/dbraw/zinc/29/04/15/166290415.db2.gz WRUGSNIJLUOGQF-NJGYIYPDSA-N -1 0 192.192 0.050 50 0 in-vitro ACAARM CC(=O)O[C@H](C(=O)[O-])C(F)(F)F 95884037 166291758 /nfs/dbraw/zinc/29/17/58/166291758.db2.gz RQNWFOJRLGQIQC-GSVOUGTGSA-N -1 0 186.085 0.565 50 0 in-vitro ACAARM CC(=O)O[C@H](C)C(=O)[O-] 389740 166291914 /nfs/dbraw/zinc/29/19/14/166291914.db2.gz WTLNOANVTIKPEE-GSVOUGTGSA-N -1 0 132.115 0.023 50 0 ACAARM CC(=O)O[C@H]1CS[C@H](C(=O)[O-])O1 403173 166292724 /nfs/dbraw/zinc/29/27/24/166292724.db2.gz WRUGSNIJLUOGQF-INEUFUBQSA-N -1 0 192.192 0.050 50 0 in-vitro ACAARM CC(=O)SCC(=O)[O-] 2039793 166294340 /nfs/dbraw/zinc/29/43/40/166294340.db2.gz QSBWDKUBOZHGOU-UHFFFAOYSA-N -1 0 134.156 0.351 50 0 in-vitro ACAARM CC(=O)Oc1cncc(C(=O)[O-])c1 251642 166294343 /nfs/dbraw/zinc/29/43/43/166294343.db2.gz UBYMGSCOQGPLSA-UHFFFAOYSA-N -1 0 181.147 0.705 50 0 ACAARM CC(=O)SCCC(=O)[O-] 1626915 166294836 /nfs/dbraw/zinc/29/48/36/166294836.db2.gz AYQXANXXZYKTDL-UHFFFAOYSA-N -1 0 148.183 0.741 50 0 in-vitro ACAARM CC(=O)SC[C@@H](C)C(=O)[O-] 135387 166295133 /nfs/dbraw/zinc/29/51/33/166295133.db2.gz VFVHNRJEYQGRGE-SCSAIBSYSA-N -1 0 162.210 0.987 50 0 in-vitro ACAARM CC(=O)SC[C@H](C)C(=O)[O-] 135386 166295987 /nfs/dbraw/zinc/29/59/87/166295987.db2.gz VFVHNRJEYQGRGE-BYPYZUCNSA-N -1 0 162.210 0.987 50 0 in-vitro ACAARM CC(=O)[C@@H](C)CC(=O)[O-] 2044242 166296618 /nfs/dbraw/zinc/29/66/18/166296618.db2.gz NFIWUVRBASXMGK-BYPYZUCNSA-N -1 0 130.143 0.686 50 0 in-vitro ACAARM CC(=O)SCCS(=O)(=O)[O-] 35993888 166296924 /nfs/dbraw/zinc/29/69/24/166296924.db2.gz KODOIOCJZCCYHX-UHFFFAOYSA-N -1 0 184.238 0.154 50 0 in-vitro ACAARM CC(=O)[C@@H]1[C@@H](C(=O)[O-])C1(C)C 39070330 166304445 /nfs/dbraw/zinc/30/44/45/166304445.db2.gz DBIPVNZNXKVLTL-RITPCOANSA-N -1 0 156.181 0.932 50 0 ACAARM CC(=O)[C@H](C)CC(=O)[O-] 1689749 166305301 /nfs/dbraw/zinc/30/53/01/166305301.db2.gz NFIWUVRBASXMGK-SCSAIBSYSA-N -1 0 130.143 0.686 50 0 in-vitro ACAARM CC1=CC(=O)C(=C(C)[O-])C(=O)O1 100028312 166313520 /nfs/dbraw/zinc/31/35/20/166313520.db2.gz SZIGHXZWMADZBW-UHFFFAOYSA-N -1 0 167.140 0.230 50 0 in-man ACAARM CC(=O)c1c(C)nn(CC(=O)[O-])c1C 4243116 166314077 /nfs/dbraw/zinc/31/40/77/166314077.db2.gz SOAAGCCBFNEUKR-UHFFFAOYSA-N -1 0 196.206 0.787 50 0 in-vitro ACAARM CC(=O)c1cc(C(=O)[O-])no1 15021957 166315628 /nfs/dbraw/zinc/31/56/28/166315628.db2.gz BPFNHNJYQWTXHY-UHFFFAOYSA-N -1 0 155.109 0.575 50 0 in-vitro ACAARM CC(=O)c1c([O-])oc(C)cc1=O 3914109 166316286 /nfs/dbraw/zinc/31/62/86/166316286.db2.gz JEQRBTDTEKWZBW-UHFFFAOYSA-N -1 0 168.148 0.856 50 0 biogenic ACAARM CC(=O)c1c[nH]c(C(=O)[O-])c1 3883239 166316566 /nfs/dbraw/zinc/31/65/66/166316566.db2.gz VVIPTQFODJDSQU-UHFFFAOYSA-N -1 0 153.137 0.916 50 0 in-vitro ACAARM CC(=O)c1cc(C(=O)[O-])c(=O)[nH]c1C 13639017 166316826 /nfs/dbraw/zinc/31/68/26/166316826.db2.gz HOSMSJUGKUGGDS-UHFFFAOYSA-N -1 0 195.174 0.584 50 0 ACAARM CC(=O)c1cc(C(=O)[O-])c(N)cc1O 157995 166317455 /nfs/dbraw/zinc/31/74/55/166317455.db2.gz RFJGMYWLVDNFMT-UHFFFAOYSA-N -1 0 195.174 0.875 50 0 ACAARM CC(=O)c1cc(C(=O)[O-])n[nH]1 2559665 166317625 /nfs/dbraw/zinc/31/76/25/166317625.db2.gz HFBWRCZRDIVAMQ-UHFFFAOYSA-N -1 0 154.125 0.311 50 0 in-vitro ACAARM CC(=O)c1cc(C(=O)[O-])n(C)c1 169933 166317628 /nfs/dbraw/zinc/31/76/28/166317628.db2.gz FSBYELBMWQLEOB-UHFFFAOYSA-N -1 0 167.164 0.926 50 0 in-vitro ACAARM CC(=O)c1c([O-])cc(C)oc1=O 100017211 166317691 /nfs/dbraw/zinc/31/76/91/166317691.db2.gz PKLPQOJFHFGVBS-UHFFFAOYSA-N -1 0 168.148 0.856 50 0 endogenous,in-man ACAARM CC(=O)c1ccc(C(=O)[O-])[nH]1 38265424 166321526 /nfs/dbraw/zinc/32/15/26/166321526.db2.gz YRMBXPFUGHFOKT-UHFFFAOYSA-N -1 0 153.137 0.916 50 0 in-vitro ACAARM CC(=O)c1ccc(C(=O)[O-])nc1 43827760 166322807 /nfs/dbraw/zinc/32/28/07/166322807.db2.gz FENIZGCXHPVGFG-UHFFFAOYSA-N -1 0 165.148 0.982 50 0 ACAARM CC(=O)c1ccc([O-])c(C(N)=O)c1 154551 166325151 /nfs/dbraw/zinc/32/51/51/166325151.db2.gz LWAQTCWTCCNHJR-UHFFFAOYSA-N -1 0 179.175 0.694 50 0 ACAARM CC(=O)c1ccc([O-])cn1 39068795 166325366 /nfs/dbraw/zinc/32/53/66/166325366.db2.gz WESGRMTVUPBJHT-UHFFFAOYSA-N -1 0 137.138 0.990 50 0 in-vitro ACAARM CC(=O)c1cccc(C(=O)[O-])n1 15021962 166326889 /nfs/dbraw/zinc/32/68/89/166326889.db2.gz SMFINMWLJMPOES-UHFFFAOYSA-N -1 0 165.148 0.982 50 0 in-vitro ACAARM CC(=O)c1cnc(C(=O)[O-])cn1 39058534 166329268 /nfs/dbraw/zinc/32/92/68/166329268.db2.gz HMUCEWYEXBWAGY-UHFFFAOYSA-N -1 0 166.136 0.377 50 0 in-vitro ACAARM CC(=O)c1cccnc1C(=O)[O-] 43827729 166329966 /nfs/dbraw/zinc/32/99/66/166329966.db2.gz ZHIOUPNVQJCRBN-UHFFFAOYSA-N -1 0 165.148 0.982 50 0 ACAARM CC(=O)c1cn(C)nc1C(=O)[O-] 4118766 166330673 /nfs/dbraw/zinc/33/06/73/166330673.db2.gz KAIYSIIRVUQKPJ-UHFFFAOYSA-N -1 0 168.152 0.321 50 0 ACAARM CC(=O)c1cncc(C(=O)[O-])c1 82404135 166333169 /nfs/dbraw/zinc/33/31/69/166333169.db2.gz RQMHGAMGCAYIGM-UHFFFAOYSA-N -1 0 165.148 0.982 50 0 ACAARM CC(=S)NCC(=O)[O-] 34286879 166337152 /nfs/dbraw/zinc/33/71/52/166337152.db2.gz MOPCBCAABYPLOC-UHFFFAOYSA-N -1 0 133.172 0.008 50 0 in-vitro ACAARM CC(=O)n1cc2c(=S)[n-]cnc2n1 85347855 166338624 /nfs/dbraw/zinc/33/86/24/166338624.db2.gz OZLGODNSPKIXSQ-UHFFFAOYSA-N -1 0 194.219 0.775 50 0 ACAARM CC(C)(C(=O)[O-])N1CCOC1=O 40911345 166340378 /nfs/dbraw/zinc/34/03/78/166340378.db2.gz NNCIBJGHNROTNO-UHFFFAOYSA-N -1 0 173.168 0.302 50 0 in-vitro ACAARM CC(C)(C(=O)[O-])N1CCOCC1 19737391 166340814 /nfs/dbraw/zinc/34/08/14/166340814.db2.gz ZIYBQIQKOLIMKY-UHFFFAOYSA-N -1 0 173.212 0.182 50 0 biogenic,in-vitro ACAARM CC(C)(C(=O)[O-])S(=O)(=O)C1CC1 166570657 166341096 /nfs/dbraw/zinc/34/10/96/166341096.db2.gz SJZBDENKOGOQAH-UHFFFAOYSA-N -1 0 192.236 0.427 50 0 ACAARM CC(C)(C(=O)[O-])n1cc(N)cn1 47476080 166343087 /nfs/dbraw/zinc/34/30/87/166343087.db2.gz CQXZLWDLHZXRRO-UHFFFAOYSA-N -1 0 169.184 0.285 50 0 ACAARM CC(C)(C(=O)[O-])c1cnccn1 44681028 166343185 /nfs/dbraw/zinc/34/31/85/166343185.db2.gz JMVKNEOJHGEWGW-UHFFFAOYSA-N -1 0 166.180 0.839 50 0 ACAARM CC(C)(C(=O)[O-])n1cccn1 166385 166343347 /nfs/dbraw/zinc/34/33/47/166343347.db2.gz SZGVDJHDIPSUSA-UHFFFAOYSA-N -1 0 154.169 0.703 50 0 ACAARM CC(C)(C(=O)[O-])n1cncn1 166423 166343426 /nfs/dbraw/zinc/34/34/26/166343426.db2.gz XCYWDFDMXREMCT-UHFFFAOYSA-N -1 0 155.157 0.098 50 0 in-vitro ACAARM CC(C)(C(=O)[O-])c1cncnc1 52886679 166343788 /nfs/dbraw/zinc/34/37/88/166343788.db2.gz LIUJZIMCBYIJIX-UHFFFAOYSA-N -1 0 166.180 0.839 50 0 ACAARM CC(C)(C(=O)[O-])c1c[nH]cn1 34115308 166343971 /nfs/dbraw/zinc/34/39/71/166343971.db2.gz LORNKCPCLAVENK-UHFFFAOYSA-N -1 0 154.169 0.772 50 0 in-vitro ACAARM CC(C)(C)C(=O)NCCC(=O)[O-] 11891636 166344638 /nfs/dbraw/zinc/34/46/38/166344638.db2.gz TYDIQYQCSVGLNJ-UHFFFAOYSA-N -1 0 173.212 0.623 50 0 in-vitro ACAARM CC(C)(C)C(=O)NCC(=O)[O-] 3491486 166346054 /nfs/dbraw/zinc/34/60/54/166346054.db2.gz RTRUEBYROMJFNU-UHFFFAOYSA-N -1 0 159.185 0.233 50 0 in-vitro ACAARM CC(C)(C)CC(=O)NCC(=O)[O-] 4344282 166348551 /nfs/dbraw/zinc/34/85/51/166348551.db2.gz CKPFPZCUQJFSPF-UHFFFAOYSA-N -1 0 173.212 0.623 50 0 in-vitro ACAARM CC(C)(C)C[C@@H](O)C(=O)[O-] 34016779 166357228 /nfs/dbraw/zinc/35/72/28/166357228.db2.gz OPBFFNZNNJKRCS-RXMQYKEDSA-N -1 0 146.186 0.868 50 0 in-vitro ACAARM CC(C)(C)C[C@H](O)C(=O)[O-] 34016778 166357726 /nfs/dbraw/zinc/35/77/26/166357726.db2.gz OPBFFNZNNJKRCS-YFKPBYRVSA-N -1 0 146.186 0.868 50 0 in-vitro ACAARM CC(C)(C)NC(=O)/C=C\C(=O)[O-] 101122887 166359950 /nfs/dbraw/zinc/35/99/50/166359950.db2.gz SATFHIXOSISRKW-PLNGDYQASA-N -1 0 171.196 0.542 50 0 ACAARM CC(C)(C)N1C[C@@H](C(=O)[O-])CC1=O 151460 166360257 /nfs/dbraw/zinc/36/02/57/166360257.db2.gz VDUOOJKMVVKJKA-LURJTMIESA-N -1 0 185.223 0.718 50 0 in-vitro ACAARM CC(C)(C)N1C[C@H](C(=O)[O-])CC1=O 151461 166361241 /nfs/dbraw/zinc/36/12/41/166361241.db2.gz VDUOOJKMVVKJKA-ZCFIWIBFSA-N -1 0 185.223 0.718 50 0 in-vitro ACAARM CC(C)(C)NC(=O)/C=C/C(=O)[O-] 1685964 166361341 /nfs/dbraw/zinc/36/13/41/166361341.db2.gz SATFHIXOSISRKW-SNAWJCMRSA-N -1 0 171.196 0.542 50 0 ACAARM CC(C)(C)NC(=O)CCC(=O)[O-] 1687430 166361774 /nfs/dbraw/zinc/36/17/74/166361774.db2.gz PDGXYMRZBNNOTC-UHFFFAOYSA-N -1 0 173.212 0.766 50 0 ACAARM CC(C)(C)NC(=O)COCC(=O)[O-] 41044675 166364096 /nfs/dbraw/zinc/36/40/96/166364096.db2.gz YBOSHLNZAXRGEL-UHFFFAOYSA-N -1 0 189.211 0.002 50 0 ACAARM CC(C)(C)OC(=O)C(=O)[O-] 75537720 166367500 /nfs/dbraw/zinc/36/75/00/166367500.db2.gz XFORQVOFSGYRFZ-UHFFFAOYSA-N -1 0 146.142 0.413 50 0 ACAARM CC(C)(C)OC(=O)COCC(=O)[O-] 196302103 166367706 /nfs/dbraw/zinc/36/77/06/166367706.db2.gz KFROMFPUCBQIKX-UHFFFAOYSA-N -1 0 190.195 0.429 50 0 ACAARM CC(C)(C)OC(=O)CC(=O)[O-] 395595 166367888 /nfs/dbraw/zinc/36/78/88/166367888.db2.gz NGGGZUAEOKRHMA-UHFFFAOYSA-N -1 0 160.169 0.803 50 0 ACAARM CC(C)(C)OC(=O)N1C[C@@H]1C(=O)[O-] 90635747 166368467 /nfs/dbraw/zinc/36/84/67/166368467.db2.gz IMJKDYRGASHUBX-RRPHZQQHSA-N -1 0 187.195 0.690 50 0 in-vitro ACAARM CC(C)(C)OC(=O)N1CC(=O)C=C1[O-] 100079279 166368695 /nfs/dbraw/zinc/36/86/95/166368695.db2.gz JWMCWFLHZICZQD-UHFFFAOYSA-N -1 0 199.206 0.723 50 0 in-vitro ACAARM CC(C)(C)OC(=O)/C=C/C(=O)[O-] 15975168 166369042 /nfs/dbraw/zinc/36/90/42/166369042.db2.gz BAXKSCVINAKVNE-SNAWJCMRSA-N -1 0 172.180 0.969 50 0 in-vitro ACAARM CC(C)(C)OC(=O)N1C[C@H]1C(=O)[O-] 44563807 166369387 /nfs/dbraw/zinc/36/93/87/166369387.db2.gz IMJKDYRGASHUBX-GXRJOMEUSA-N -1 0 187.195 0.690 50 0 in-vitro ACAARM CC(C)(C)OC(=O)NCCC(=O)[O-] 2168264 166369724 /nfs/dbraw/zinc/36/97/24/166369724.db2.gz WCFJUSRQHZPVKY-UHFFFAOYSA-N -1 0 189.211 0.986 50 0 ACAARM CC(C)(C)OC(=O)NOCC(=O)[O-] 2382530 166370868 /nfs/dbraw/zinc/37/08/68/166370868.db2.gz QBXODCKYUZNZCY-UHFFFAOYSA-N -1 0 191.183 0.527 50 0 in-vitro ACAARM CC(C)(C)OC[C@H]([NH3+])C(=O)[O-] 2168271 166373649 /nfs/dbraw/zinc/37/36/49/166373649.db2.gz DDCPKNYKNWXULB-YFKPBYRVSA-N -1 0 161.201 0.213 50 0 in-vitro ACAARM CC(C)(C)OC[C@@H]([NH3+])C(=O)[O-] 2168273 166373997 /nfs/dbraw/zinc/37/39/97/166373997.db2.gz DDCPKNYKNWXULB-RXMQYKEDSA-N -1 0 161.201 0.213 50 0 in-vitro ACAARM CC(C)(C)OCC(=O)[O-] 1494964 166374325 /nfs/dbraw/zinc/37/43/25/166374325.db2.gz HQLILHPGWSURBT-UHFFFAOYSA-N -1 0 132.159 0.886 50 0 in-vitro ACAARM CC(C)(C)S(=O)(=O)CC(=O)[O-] 35319933 166374862 /nfs/dbraw/zinc/37/48/62/166374862.db2.gz KFJMFIWWEMGNQI-UHFFFAOYSA-N -1 0 180.225 0.284 50 0 in-vitro ACAARM CC(C)(C)S(=O)(=O)[O-] 1602578 166374975 /nfs/dbraw/zinc/37/49/75/166374975.db2.gz XCJGLBWDZKLQCY-UHFFFAOYSA-N -1 0 138.188 0.673 50 0 in-vitro ACAARM CC(C)(C)[P@@](=O)([O-])O 1756473 166375106 /nfs/dbraw/zinc/37/51/06/166375106.db2.gz OGDSVONAYZTTDA-UHFFFAOYSA-N -1 0 138.103 0.963 50 0 in-vitro ACAARM CC(C)(C)[C@@H](NC(N)=O)C(=O)[O-] 34402778 166375841 /nfs/dbraw/zinc/37/58/41/166375841.db2.gz JDFUKHCIGQJBDY-BYPYZUCNSA-N -1 0 174.200 0.154 50 0 in-vitro ACAARM CC(C)(C)[C@@H](O)C(=O)[O-] 4975729 166377294 /nfs/dbraw/zinc/37/72/94/166377294.db2.gz FWVNWTNCNWRCOU-BYPYZUCNSA-N -1 0 132.159 0.478 50 0 ACAARM CC(C)(C)[C@H](NC(N)=O)C(=O)[O-] 34402777 166378456 /nfs/dbraw/zinc/37/84/56/166378456.db2.gz JDFUKHCIGQJBDY-SCSAIBSYSA-N -1 0 174.200 0.154 50 0 in-vitro ACAARM CC(C)(C)[C@@](C)(O)C(=O)[O-] 2032324 166379022 /nfs/dbraw/zinc/37/90/22/166379022.db2.gz VPZUWGSCTZUBFG-ZETCQYMHSA-N -1 0 146.186 0.868 50 0 ACAARM CC(C)(C)[C@H](O)C(=O)[O-] 4975727 166379118 /nfs/dbraw/zinc/37/91/18/166379118.db2.gz FWVNWTNCNWRCOU-SCSAIBSYSA-N -1 0 132.159 0.478 50 0 in-vitro ACAARM CC(C)(C)[C@H](CO)C(=O)[O-] 95883509 166379786 /nfs/dbraw/zinc/37/97/86/166379786.db2.gz NOXMGVWXKGFZHA-RXMQYKEDSA-N -1 0 146.186 0.726 50 0 in-vitro ACAARM CC(C)(C)[C@](C)(O)C(=O)[O-] 1765877 166380966 /nfs/dbraw/zinc/38/09/66/166380966.db2.gz VPZUWGSCTZUBFG-SSDOTTSWSA-N -1 0 146.186 0.868 50 0 ACAARM CC(C)(C)[C@H]1NC(=O)NC1=O 5481462 166381812 /nfs/dbraw/zinc/38/18/12/166381812.db2.gz URPVILVQHHXONU-BYPYZUCNSA-N -1 0 156.185 0.241 50 0 in-vitro ACAARM CC(C)(C)c1cc(=O)n(C(N)=S)[n-]1 2561761 166382722 /nfs/dbraw/zinc/38/27/22/166382722.db2.gz SFONXGCUXWBABP-UHFFFAOYSA-N -1 0 199.279 0.566 50 0 ACAARM CC(C)(C)c1cc(N)n(CC(=O)[O-])n1 70824929 166384343 /nfs/dbraw/zinc/38/43/43/166384343.db2.gz YIQOASNZZWAIIF-UHFFFAOYSA-N -1 0 197.238 0.847 50 0 in-vitro ACAARM CC(=O)N[C@](C)(C(=O)[O-])C1CC1 34977422 166283689 /nfs/dbraw/zinc/28/36/89/166283689.db2.gz VWQKLKHJGPCATE-QMMMGPOBSA-N -1 0 171.196 0.376 50 0 biogenic,in-vitro ACAARM CC(C)(C)c1nc(C(=O)[O-])n[nH]1 75588206 166388682 /nfs/dbraw/zinc/38/86/82/166388682.db2.gz LCLVNYLSRRPIPZ-UHFFFAOYSA-N -1 0 169.184 0.800 50 0 ACAARM CC(C)(C)n1cc(C(=O)C(=O)[O-])cn1 32628339 166390903 /nfs/dbraw/zinc/39/09/03/166390903.db2.gz POJJDOVBFHAMAZ-UHFFFAOYSA-N -1 0 196.206 0.905 50 0 ACAARM CC(C)(C)n1cc(C(=O)[O-])nn1 79065572 166391384 /nfs/dbraw/zinc/39/13/84/166391384.db2.gz MNFXHDKCPWMRCJ-UHFFFAOYSA-N -1 0 169.184 0.731 50 0 in-vitro ACAARM CC(C)(C)n1nn[n-]c1=S 4218698 166392275 /nfs/dbraw/zinc/39/22/75/166392275.db2.gz TYVQFMFAGGWJLV-UHFFFAOYSA-N -1 0 158.230 0.717 50 0 in-vitro ACAARM CC(C)(C)n1cnc(C(=O)[O-])n1 238854303 166392355 /nfs/dbraw/zinc/39/23/55/166392355.db2.gz NMDNBGLZSZSXEI-UHFFFAOYSA-N -1 0 169.184 0.731 50 0 in-vitro ACAARM CC(C)(C)n1nnc(CC(=O)[O-])n1 1417399 166392975 /nfs/dbraw/zinc/39/29/75/166392975.db2.gz URSSTWXROXJVIZ-UHFFFAOYSA-N -1 0 184.199 0.055 50 0 ACAARM CC(C)(CCO)C(=O)[O-] 34174955 166393463 /nfs/dbraw/zinc/39/34/63/166393463.db2.gz NGRPJOQCQYDOJX-UHFFFAOYSA-N -1 0 132.159 0.480 50 0 ACAARM CC(C)(CO)CC(=O)[O-] 95533144 166397495 /nfs/dbraw/zinc/39/74/95/166397495.db2.gz WLKUATLKPJGHKX-UHFFFAOYSA-N -1 0 132.159 0.480 50 0 in-vitro ACAARM CC(C)(CO)C(=O)[O-] 4100966 166397810 /nfs/dbraw/zinc/39/78/10/166397810.db2.gz RDFQSFOGKVZWKF-UHFFFAOYSA-N -1 0 118.132 0.090 50 0 ACAARM CC(C)(CS(C)(=O)=O)C(=O)[O-] 1641115 166398467 /nfs/dbraw/zinc/39/84/67/166398467.db2.gz FHYVGPXHEONOBH-UHFFFAOYSA-N -1 0 180.225 0.142 50 0 in-vitro ACAARM CC(C)(F)C(=O)[O-] 4255919 166398801 /nfs/dbraw/zinc/39/88/01/166398801.db2.gz NZDOWZQRNZLBOY-UHFFFAOYSA-N -1 0 106.096 0.819 50 0 in-vitro ACAARM CC(C)(CO[N+](=O)[O-])C(=O)[O-] 28358176 166398810 /nfs/dbraw/zinc/39/88/10/166398810.db2.gz AOADQMBSEJVBHG-UHFFFAOYSA-N -1 0 163.129 0.306 50 0 ACAARM CC(C)C(=O)N1CCC[C@H](C(=O)[O-])C1 11891202 166423617 /nfs/dbraw/zinc/42/36/17/166423617.db2.gz AQQXGLGQEUMZDG-QMMMGPOBSA-N -1 0 199.250 0.966 50 0 in-vitro ACAARM CC(C)C1=NO[C@@H](C(=O)[O-])C1 19089210 166431700 /nfs/dbraw/zinc/43/17/00/166431700.db2.gz QFVDNZTWHPTZGS-ZCFIWIBFSA-N -1 0 157.169 0.872 50 0 in-vitro ACAARM CC(C)CNC(=O)/C=C/C(=O)[O-] 1685966 166465388 /nfs/dbraw/zinc/46/53/88/166465388.db2.gz XJSSNSHFQBQNBR-ONEGZZNKSA-N -1 0 171.196 0.399 50 0 ACAARM CC(C)CN1C[C@H](C(=O)[O-])CCC1=O 12382257 166466277 /nfs/dbraw/zinc/46/62/77/166466277.db2.gz PWVSYCMYQAMHKP-MRVPVSSYSA-N -1 0 199.250 0.966 50 0 in-vitro ACAARM CC(C)CN1C[C@@H](C(=O)[O-])CCC1=O 12382258 166466298 /nfs/dbraw/zinc/46/62/98/166466298.db2.gz PWVSYCMYQAMHKP-QMMMGPOBSA-N -1 0 199.250 0.966 50 0 in-vitro ACAARM CC(C)C[C@@H](C(=O)[O-])n1cnnn1 4384321 166480331 /nfs/dbraw/zinc/48/03/31/166480331.db2.gz BKUJSTUQHJDMIX-LURJTMIESA-N -1 0 184.199 0.345 50 0 ACAARM CC(C)C[C@@H](O)CC(=O)[O-] 3649921 166486439 /nfs/dbraw/zinc/48/64/39/166486439.db2.gz SCAWECGFPWPHAR-ZCFIWIBFSA-N -1 0 146.186 0.868 50 0 endogenous,in-man ACAARM CC(C)C[C@@](C)(O)C(=O)[O-] 34454412 166492492 /nfs/dbraw/zinc/49/24/92/166492492.db2.gz CWMPKCMFWTVVMX-SSDOTTSWSA-N -1 0 146.186 0.868 50 0 in-vitro ACAARM CC(C)C[C@H](CC(N)=O)CC(=O)[O-] 22005637 166494311 /nfs/dbraw/zinc/49/43/11/166494311.db2.gz NPDKTSLVWGFPQG-SSDOTTSWSA-N -1 0 187.239 0.999 50 0 in-vitro ACAARM CC(C)C[C@H](O)C(=O)[O-] 407031 166495047 /nfs/dbraw/zinc/49/50/47/166495047.db2.gz LVRFTAZAXQPQHI-YFKPBYRVSA-N -1 0 132.159 0.478 50 0 endogenous,in-man ACAARM CC(C)C[C@](C)(O)C(=O)[O-] 40733684 166499013 /nfs/dbraw/zinc/49/90/13/166499013.db2.gz CWMPKCMFWTVVMX-ZETCQYMHSA-N -1 0 146.186 0.868 50 0 in-vitro ACAARM CC(C)Cn1nn[n-]c1=S 12504939 166506517 /nfs/dbraw/zinc/50/65/17/166506517.db2.gz QRBOTQCENRLUTD-UHFFFAOYSA-N -1 0 158.230 0.618 50 0 ACAARM CC(C)N1C(=O)CC[C@H]1C(=O)[O-] 4670170 166516828 /nfs/dbraw/zinc/51/68/28/166516828.db2.gz JKROOJVDSHRXCY-LURJTMIESA-N -1 0 171.196 0.470 50 0 ACAARM CC(C)N1C[C@@H](C(=O)[O-])CCC1=O 12382459 166525725 /nfs/dbraw/zinc/52/57/25/166525725.db2.gz AURZNDIACRTZIX-ZETCQYMHSA-N -1 0 185.223 0.718 50 0 in-vitro ACAARM CC(C)NC(=O)/C=C\C(=O)[O-] 100258621 166528037 /nfs/dbraw/zinc/52/80/37/166528037.db2.gz HPDQADRQTVTWTP-ARJAWSKDSA-N -1 0 157.169 0.152 50 0 ACAARM CC(C)Oc1nccnc1C(=O)[O-] 54553123 166563301 /nfs/dbraw/zinc/56/33/01/166563301.db2.gz XFHDHOCSJIYTIK-UHFFFAOYSA-N -1 0 182.179 0.962 50 0 ACAARM CC(C)Oc1ccnc(C(=O)[O-])n1 108266971 166564038 /nfs/dbraw/zinc/56/40/38/166564038.db2.gz LOYNFINPCJDPRC-UHFFFAOYSA-N -1 0 182.179 0.962 50 0 ACAARM CC(C)[C@@H](C(=O)[O-])n1cnnc1 51332581 166568628 /nfs/dbraw/zinc/56/86/28/166568628.db2.gz LIBDYKLLDZPIMB-LURJTMIESA-N -1 0 169.184 0.560 50 0 ACAARM CC(C)[C@@H](C(=O)[O-])N1CCCC1=O 36960407 166569955 /nfs/dbraw/zinc/56/99/55/166569955.db2.gz WJZAJCDDTQLUJW-QMMMGPOBSA-N -1 0 185.223 0.718 50 0 in-vitro ACAARM CC(C)[C@@H](C(=O)[O-])S(C)(=O)=O 38063436 166570559 /nfs/dbraw/zinc/57/05/59/166570559.db2.gz FFHIIMCMCXMNTH-YFKPBYRVSA-N -1 0 180.225 0.140 50 0 ACAARM CC(C)[C@@H](CO)C(=O)[O-] 59190320 166575178 /nfs/dbraw/zinc/57/51/78/166575178.db2.gz ZNUOZUQIVRRPAD-RXMQYKEDSA-N -1 0 132.159 0.336 50 0 in-vitro ACAARM CC(C)[C@@H](O)C(=O)[O-] 389854 166580465 /nfs/dbraw/zinc/58/04/65/166580465.db2.gz NGEWQZIDQIYUNV-SCSAIBSYSA-N -1 0 118.132 0.088 50 0 endogenous,in-man ACAARM CC(C)[C@@H](NC(N)=O)C(=O)[O-] 82069927 166581947 /nfs/dbraw/zinc/58/19/47/166581947.db2.gz JDXMIYHOSFNZKO-SCSAIBSYSA-N -1 0 160.173 0.178 50 0 endogenous,in-vivo ACAARM CC(C)[C@@H]1OC(=O)N[C@H]1C(=O)[O-] 75563265 166593063 /nfs/dbraw/zinc/59/30/63/166593063.db2.gz SFEWQLMXSWYMJK-UHNVWZDZSA-N -1 0 173.168 0.204 50 0 ACAARM CC(C)[C@@]1(C(=O)[O-])CNC(=O)C1 77264254 166594602 /nfs/dbraw/zinc/59/46/02/166594602.db2.gz WIFHVMCJQJLZNM-QMMMGPOBSA-N -1 0 171.196 0.233 50 0 in-vitro ACAARM CC(C)[C@H](C(=O)[O-])N1C(=O)C=CC1=O 22167575 166597144 /nfs/dbraw/zinc/59/71/44/166597144.db2.gz AEDBVOJCMIDZOT-MRVPVSSYSA-N -1 0 197.190 0.021 50 0 in-vitro ACAARM CC(C)[C@H](C(=O)[O-])S(C)(=O)=O 38063437 166597174 /nfs/dbraw/zinc/59/71/74/166597174.db2.gz FFHIIMCMCXMNTH-RXMQYKEDSA-N -1 0 180.225 0.140 50 0 ACAARM CC(C)[C@H]1CNC(=O)[C@@H]1C(=O)[O-] 75567777 166617053 /nfs/dbraw/zinc/61/70/53/166617053.db2.gz ULAUZFBMDVOSRL-PHDIDXHHSA-N -1 0 171.196 0.089 50 0 ACAARM CC(C)[C@H]1CNC(=O)[C@H]1C(=O)[O-] 75567779 166618280 /nfs/dbraw/zinc/61/82/80/166618280.db2.gz ULAUZFBMDVOSRL-RITPCOANSA-N -1 0 171.196 0.089 50 0 ACAARM CC(C)c1cc(=O)n(CC(=O)[O-])cn1 26420321 166626849 /nfs/dbraw/zinc/62/68/49/166626849.db2.gz RQQSJBPHOUPLRF-UHFFFAOYSA-N -1 0 196.206 0.451 50 0 ACAARM CC(C)c1n[nH]c(=O)[n-]1 34550491 166636150 /nfs/dbraw/zinc/63/61/50/166636150.db2.gz FXRNGWMBBYYQKS-UHFFFAOYSA-N -1 0 127.147 0.221 50 0 in-vitro ACAARM CC(C)c1nc(CC(=O)[O-])n(C)n1 54698060 166640354 /nfs/dbraw/zinc/64/03/54/166640354.db2.gz IKOPYKJXRKDTJV-UHFFFAOYSA-N -1 0 183.211 0.566 50 0 ACAARM CC(C)c1nn(CCO)cc1C(=O)[O-] 32627594 166646313 /nfs/dbraw/zinc/64/63/13/166646313.db2.gz QGAGCAGHWLJGQI-UHFFFAOYSA-N -1 0 198.222 0.697 50 0 in-vitro ACAARM CC(C)n1cc(C(=O)[O-])nn1 50213539 166651339 /nfs/dbraw/zinc/65/13/39/166651339.db2.gz RUKMIOZCNDLJKL-UHFFFAOYSA-N -1 0 155.157 0.557 50 0 in-vitro ACAARM CC(C)n1ncnc1C(=O)[O-] 98209814 166652086 /nfs/dbraw/zinc/65/20/86/166652086.db2.gz CYLFZZQRMJNPFV-UHFFFAOYSA-N -1 0 155.157 0.557 50 0 ACAARM CC(C)n1ncc(N)c1C(=O)[O-] 223249126 166652919 /nfs/dbraw/zinc/65/29/19/166652919.db2.gz VSNMZZJQVHOMGV-UHFFFAOYSA-N -1 0 169.184 0.744 50 0 ACAARM CC(C)n1cnnc1CC(=O)[O-] 54498492 166653351 /nfs/dbraw/zinc/65/33/51/166653351.db2.gz ATRRAXPUJOOKMM-UHFFFAOYSA-N -1 0 169.184 0.486 50 0 ACAARM CC(C)n1nc(N)cc1C(=O)[O-] 12397738 166653678 /nfs/dbraw/zinc/65/36/78/166653678.db2.gz RTCKLHVTYAOMJN-UHFFFAOYSA-N -1 0 169.184 0.744 50 0 ACAARM CC(F)(F)C(=O)[O-] 2506705 166655916 /nfs/dbraw/zinc/65/59/16/166655916.db2.gz PMWGIVRHUIAIII-UHFFFAOYSA-N -1 0 110.059 0.726 50 0 in-vitro ACAARM CC1(C(=O)[O-])CC1 2140840 166665112 /nfs/dbraw/zinc/66/51/12/166665112.db2.gz DIZKLZKLNKQFGB-UHFFFAOYSA-N -1 0 100.117 0.871 50 0 in-vitro ACAARM CC1(C)OC[C@H](C(=O)[O-])O1 38540338 166696774 /nfs/dbraw/zinc/69/67/74/166696774.db2.gz OZPFVBLDYBXHAF-SCSAIBSYSA-N -1 0 146.142 0.223 50 0 biogenic,in-vitro ACAARM CC1(C)SC[C@@H](C(=O)[O-])NC1=O 5727646 166699124 /nfs/dbraw/zinc/69/91/24/166699124.db2.gz GWMBJMYQZAVSRN-BYPYZUCNSA-N -1 0 189.236 0.081 50 0 in-vitro ACAARM CC1(C)[C@@H](C(=O)[O-])CC[C@]1(C)C(N)=O 97111 166699159 /nfs/dbraw/zinc/69/91/59/166699159.db2.gz GSTRJEXEASEEIB-LHLIQPBNSA-N -1 0 199.250 0.999 50 0 ACAARM CC1(CCC(=O)[O-])OCCO1 22063085 166702897 /nfs/dbraw/zinc/70/28/97/166702897.db2.gz LLYSZAUNEYRNQM-UHFFFAOYSA-N -1 0 160.169 0.614 50 0 in-vitro ACAARM CC1(CC(=O)[O-])COC1 74938381 166703365 /nfs/dbraw/zinc/70/33/65/166703365.db2.gz CWBDORJPANBOOX-UHFFFAOYSA-N -1 0 130.143 0.498 50 0 ACAARM CC1=C(C(=O)[O-])SC2=NCCN21 19735627 166714407 /nfs/dbraw/zinc/71/44/07/166714407.db2.gz IEYPBYSAOSPLTP-UHFFFAOYSA-N -1 0 184.220 0.721 50 0 in-vitro ACAARM CC1=CC(=O)[N-]S(=O)(=O)O1 2009976 166720104 /nfs/dbraw/zinc/72/01/04/166720104.db2.gz YGCFIWIQZPHFLU-UHFFFAOYSA-N -1 0 163.154 0.122 50 0 endogenous,in-man ACAARM CC1=CC(=O)O[C@@H]1CC(=O)[O-] 902086 166720218 /nfs/dbraw/zinc/72/02/18/166720218.db2.gz GXEVIPDDAUJTCF-RXMQYKEDSA-N -1 0 156.137 0.333 50 0 in-vitro ACAARM Cc1cc(C)c(C(=O)[O-])c(=O)[nH]1 63784087 166720569 /nfs/dbraw/zinc/72/05/69/166720569.db2.gz ZNIVLRXDMCAZCV-LURJTMIESA-N -1 0 167.164 0.635 50 0 ACAARM CC1=C[C@H](C)NC(=O)[C@H]1C(=O)[O-] 261365609 166731773 /nfs/dbraw/zinc/73/17/73/166731773.db2.gz UCDBMPRNJFGNDB-WDSKDSINSA-N -1 0 169.180 0.152 50 0 ACAARM CCC(=O)N1CCC(C(=O)[O-])CC1 52009 166760694 /nfs/dbraw/zinc/76/06/94/166760694.db2.gz XLUKLCQSTIHHLD-UHFFFAOYSA-N -1 0 185.223 0.720 50 0 in-vitro ACAARM CCC(=O)N1CCCC[C@H]1C(=O)[O-] 11638263 166761551 /nfs/dbraw/zinc/76/15/51/166761551.db2.gz VKARCZKZPJUTSF-ZETCQYMHSA-N -1 0 185.223 0.862 50 0 in-vitro ACAARM CCC(=O)N1CSC[C@@H]1C(=O)[O-] 19423082 166763271 /nfs/dbraw/zinc/76/32/71/166763271.db2.gz YRPJCLHVMRYOQF-RXMQYKEDSA-N -1 0 189.236 0.383 50 0 in-vitro ACAARM CCC(C)(C)NC(=O)C(=O)[O-] 19092890 166781483 /nfs/dbraw/zinc/78/14/83/166781483.db2.gz SXYKFPNCYFZNQK-UHFFFAOYSA-N -1 0 159.185 0.376 50 0 in-vitro ACAARM CCCCC(=O)NCC(=O)[O-] 5711481 166843807 /nfs/dbraw/zinc/84/38/07/166843807.db2.gz NYZBWOSRZJKQAI-UHFFFAOYSA-N -1 0 159.185 0.377 50 0 endogenous,in-man ACAARM CCCCCS(=O)(=O)CC(=O)[O-] 19482117 166870764 /nfs/dbraw/zinc/87/07/64/166870764.db2.gz AMINWYUNUZBGNY-UHFFFAOYSA-N -1 0 194.252 0.676 50 0 in-vitro ACAARM CCCCN1CCOC[C@@H]1C(=O)[O-] 83876384 166888331 /nfs/dbraw/zinc/88/83/31/166888331.db2.gz GLHXSOLIHYDEJV-MRVPVSSYSA-N -1 0 187.239 0.572 50 0 in-vitro ACAARM CCCCN1C[C@H](C(=O)[O-])CC1=O 5487870 166891332 /nfs/dbraw/zinc/89/13/32/166891332.db2.gz LLPSQGIRADJCIU-SSDOTTSWSA-N -1 0 185.223 0.720 50 0 in-vitro ACAARM CCCCOCC(=O)[O-] 1712617 166905912 /nfs/dbraw/zinc/90/59/12/166905912.db2.gz AJQOASGWDCBKCJ-UHFFFAOYSA-N -1 0 132.159 0.888 50 0 endogenous,in-man ACAARM CCCCOCCOCC(=O)[O-] 2573130 166908303 /nfs/dbraw/zinc/90/83/03/166908303.db2.gz MCORDGVZLPBVJB-UHFFFAOYSA-N -1 0 176.212 0.904 50 0 in-vitro ACAARM CCCCS(=O)(=O)CCC(=O)[O-] 3130413 166909974 /nfs/dbraw/zinc/90/99/74/166909974.db2.gz GSHVAQAKBLEIEY-UHFFFAOYSA-N -1 0 194.252 0.676 50 0 in-vivo ACAARM CCCCS(=O)(=O)[O-] 1666660 166912828 /nfs/dbraw/zinc/91/28/28/166912828.db2.gz QDHFHIQKOVNCNC-UHFFFAOYSA-N -1 0 138.188 0.674 50 0 in-vitro ACAARM CCCC[C@H](NC(N)=O)C(=O)[O-] 13537038 166926689 /nfs/dbraw/zinc/92/66/89/166926689.db2.gz CRTBNFJSWPZSQM-YFKPBYRVSA-N -1 0 174.200 0.298 50 0 in-vitro ACAARM CCCC[C@H](O)C(=O)[O-] 2033564 166927233 /nfs/dbraw/zinc/92/72/33/166927233.db2.gz NYHNVHGFPZAZGA-YFKPBYRVSA-N -1 0 132.159 0.622 50 0 endogenous,in-man ACAARM CCCCn1cc(C(=O)[O-])nn1 50213531 166934200 /nfs/dbraw/zinc/93/42/00/166934200.db2.gz SDIATFMZWCMVBY-UHFFFAOYSA-N -1 0 169.184 0.776 50 0 ACAARM CCCNC(=O)CCCC(=O)[O-] 4681692 166977403 /nfs/dbraw/zinc/97/74/03/166977403.db2.gz PPXIZOJZOSPHLC-UHFFFAOYSA-N -1 0 173.212 0.768 50 0 in-vitro ACAARM CCCNc1nc(=O)c(C)n[n-]1 9169428 167008831 /nfs/dbraw/zinc/00/88/31/167008831.db2.gz UOQFKBUPHBNHII-UHFFFAOYSA-N -1 0 168.200 0.295 50 0 ACAARM CCCOCC(=O)[O-] 1566418 167012547 /nfs/dbraw/zinc/01/25/47/167012547.db2.gz SGUYGLMQEOSQTH-UHFFFAOYSA-N -1 0 118.132 0.498 50 0 in-vitro ACAARM CCCO[C@@H](C)C(=O)[O-] 34305438 167013360 /nfs/dbraw/zinc/01/33/60/167013360.db2.gz CPCVNVLTHQVAPE-YFKPBYRVSA-N -1 0 132.159 0.886 50 0 in-vitro ACAARM CCCOS(=O)(=O)[O-] 1587861 167014713 /nfs/dbraw/zinc/01/47/13/167014713.db2.gz TYRGSDXYMNTMML-UHFFFAOYSA-N -1 0 140.160 0.216 50 0 in-man ACAARM CCCO[C@H](C)C(=O)[O-] 34305439 167017507 /nfs/dbraw/zinc/01/75/07/167017507.db2.gz CPCVNVLTHQVAPE-RXMQYKEDSA-N -1 0 132.159 0.886 50 0 in-vitro ACAARM CCCS(=O)(=O)[O-] 2022078 167021616 /nfs/dbraw/zinc/02/16/16/167021616.db2.gz KCXFHTAICRTXLI-UHFFFAOYSA-N -1 0 124.161 0.284 50 0 in-vitro ACAARM CCCOc1ccnc(CC(=O)[O-])n1 128547528 167021925 /nfs/dbraw/zinc/02/19/25/167021925.db2.gz GHVGGBJMHBOZHE-UHFFFAOYSA-N -1 0 196.206 0.893 50 0 ACAARM CCCS(=O)(=O)[C@@H](C)C(=O)[O-] 19483347 167021953 /nfs/dbraw/zinc/02/19/53/167021953.db2.gz MRNYYZAKYTZNIZ-YFKPBYRVSA-N -1 0 180.225 0.284 50 0 in-vitro ACAARM CCC[P@@](=O)([O-])O 2539468 167022681 /nfs/dbraw/zinc/02/26/81/167022681.db2.gz NSETWVJZUWGCKE-UHFFFAOYSA-N -1 0 124.076 0.574 50 0 in-vitro,metabolite ACAARM CCCS(=O)(=O)[C@H](C)C(=O)[O-] 19483349 167022715 /nfs/dbraw/zinc/02/27/15/167022715.db2.gz MRNYYZAKYTZNIZ-RXMQYKEDSA-N -1 0 180.225 0.284 50 0 in-vitro ACAARM CCCSc1n[nH]c(=O)[n-]c1=O 1800201 167026532 /nfs/dbraw/zinc/02/65/32/167026532.db2.gz ODAMHWJMWNWCHG-UHFFFAOYSA-N -1 0 187.224 0.373 50 0 ACAARM CCCSc1nnc(C)c(=O)[n-]1 9304258 167027707 /nfs/dbraw/zinc/02/77/07/167027707.db2.gz FDEFEFHFXLJEDB-UHFFFAOYSA-N -1 0 185.252 0.975 50 0 ACAARM CCC[C@@H](C(=O)[O-])n1cnnn1 6677765 167027891 /nfs/dbraw/zinc/02/78/91/167027891.db2.gz NRJPIUHZDFFIPQ-YFKPBYRVSA-N -1 0 170.172 0.099 50 0 ACAARM CCC[C@@H](NC(C)=O)C(=O)[O-] 4763053 167048107 /nfs/dbraw/zinc/04/81/07/167048107.db2.gz BSYFPUSAWVWWDG-ZCFIWIBFSA-N -1 0 159.185 0.376 50 0 in-vitro ACAARM CCC[C@@H](O)CC(=O)[O-] 2579355 167049622 /nfs/dbraw/zinc/04/96/22/167049622.db2.gz HPMGFDVTYHWBAG-RXMQYKEDSA-N -1 0 132.159 0.622 50 0 endogenous,in-man ACAARM CCC[C@@H](O)[P@@](=O)([O-])O 39243567 167050363 /nfs/dbraw/zinc/05/03/63/167050363.db2.gz DHABJYRHJWDIDN-BYPYZUCNSA-N -1 0 154.102 0.283 50 0 ACAARM CCC[C@@H](OC)C(=O)[O-] 22122712 167050887 /nfs/dbraw/zinc/05/08/87/167050887.db2.gz ZWKQYTCYQWWVQJ-RXMQYKEDSA-N -1 0 132.159 0.886 50 0 in-vitro ACAARM CCC[C@@H](O)C(=O)[O-] 394028 167051007 /nfs/dbraw/zinc/05/10/07/167051007.db2.gz JRHWHSJDIILJAT-SCSAIBSYSA-N -1 0 118.132 0.232 50 0 endogenous,in-man ACAARM CCC[C@@](C)(O)C(=O)[O-] 1731995 167059077 /nfs/dbraw/zinc/05/90/77/167059077.db2.gz BIEZUWIUHAKFHZ-ZCFIWIBFSA-N -1 0 132.159 0.622 50 0 in-vitro ACAARM CCC[C@H](C(=O)[O-])n1cnnn1 6677766 167061186 /nfs/dbraw/zinc/06/11/86/167061186.db2.gz NRJPIUHZDFFIPQ-RXMQYKEDSA-N -1 0 170.172 0.099 50 0 ACAARM CCC[C@H](CO)C(=O)[O-] 32098699 167079831 /nfs/dbraw/zinc/07/98/31/167079831.db2.gz HPVOTSMEHLZBJY-RXMQYKEDSA-N -1 0 132.159 0.480 50 0 ACAARM CCC[C@H](NC(C)=O)C(=O)[O-] 4763049 167081855 /nfs/dbraw/zinc/08/18/55/167081855.db2.gz BSYFPUSAWVWWDG-LURJTMIESA-N -1 0 159.185 0.376 50 0 in-vitro ACAARM CCC[C@H](O)C(=O)[O-] 394027 167084738 /nfs/dbraw/zinc/08/47/38/167084738.db2.gz JRHWHSJDIILJAT-BYPYZUCNSA-N -1 0 118.132 0.232 50 0 endogenous,in-man ACAARM CCC[C@H](O)[P@@](=O)([O-])O 39243568 167084773 /nfs/dbraw/zinc/08/47/73/167084773.db2.gz DHABJYRHJWDIDN-SCSAIBSYSA-N -1 0 154.102 0.283 50 0 ACAARM CCC[C@H](O)CC(=O)[O-] 5838229 167085658 /nfs/dbraw/zinc/08/56/58/167085658.db2.gz HPMGFDVTYHWBAG-YFKPBYRVSA-N -1 0 132.159 0.622 50 0 in-man ACAARM CCC[C@H](OC)C(=O)[O-] 22122715 167087817 /nfs/dbraw/zinc/08/78/17/167087817.db2.gz ZWKQYTCYQWWVQJ-YFKPBYRVSA-N -1 0 132.159 0.886 50 0 in-vitro ACAARM CCC[C@](C)(O)C(=O)[O-] 6381086 167092351 /nfs/dbraw/zinc/09/23/51/167092351.db2.gz BIEZUWIUHAKFHZ-LURJTMIESA-N -1 0 132.159 0.622 50 0 in-vitro ACAARM CCC[S@@](=O)CC(=O)[O-] 19092319 167095621 /nfs/dbraw/zinc/09/56/21/167095621.db2.gz OLRNKYQPICWEGH-VIFPVBQESA-N -1 0 150.199 0.230 50 0 in-vitro ACAARM CCCS(=O)([O-])=S 39274994 167095861 /nfs/dbraw/zinc/09/58/61/167095861.db2.gz MNTXWEUAWXSXIB-UHFFFAOYSA-N -1 0 140.229 0.616 50 0 ACAARM CCC[S@](=O)CC(=O)[O-] 19092323 167096717 /nfs/dbraw/zinc/09/67/17/167096717.db2.gz OLRNKYQPICWEGH-SECBINFHSA-N -1 0 150.199 0.230 50 0 in-vitro ACAARM CCCc1c(C(=O)[O-])cnn1CCO 20566508 167096925 /nfs/dbraw/zinc/09/69/25/167096925.db2.gz JRXZGZBNTANNND-UHFFFAOYSA-N -1 0 198.222 0.526 50 0 in-vitro ACAARM CCCc1c(C(=O)[O-])nnn1CC 50215455 167097724 /nfs/dbraw/zinc/09/77/24/167097724.db2.gz MXHHQEFJKHHCFA-UHFFFAOYSA-N -1 0 183.211 0.949 50 0 ACAARM CCCS(=O)[O-] 15444456 167097761 /nfs/dbraw/zinc/09/77/61/167097761.db2.gz YGUNSCNKBIOMSG-UHFFFAOYSA-N -1 0 108.162 0.618 50 0 ACAARM CCCc1cc(=O)n2nc(C)[n-]c2n1 100125485 167098575 /nfs/dbraw/zinc/09/85/75/167098575.db2.gz VTTFXMKEDKMVDG-UHFFFAOYSA-N -1 0 192.222 0.679 50 0 ACAARM CCCc1cc(=O)n2nc[n-]c2n1 100123621 167098590 /nfs/dbraw/zinc/09/85/90/167098590.db2.gz KZPRAIXAZRGXPX-UHFFFAOYSA-N -1 0 178.195 0.370 50 0 in-vitro ACAARM CCCc1cc(=O)n2nc[n-]c2n1 8628387 167100128 /nfs/dbraw/zinc/10/01/28/167100128.db2.gz KODPDXJUJORFJG-UHFFFAOYSA-N -1 0 178.195 0.782 50 0 ACAARM CCCc1cc(=O)n(CC(=O)[O-])cn1 26420324 167100326 /nfs/dbraw/zinc/10/03/26/167100326.db2.gz LBEQLNOUFPVMFL-UHFFFAOYSA-N -1 0 196.206 0.280 50 0 ACAARM CCCc1n[nH]c(=O)[n-]1 18068302 167107461 /nfs/dbraw/zinc/10/74/61/167107461.db2.gz PWAHGRCNQLPWEG-UHFFFAOYSA-N -1 0 127.147 0.051 50 0 ACAARM CCCn1ccc(C(=O)[O-])n1 2537963 167118428 /nfs/dbraw/zinc/11/84/28/167118428.db2.gz PAOWDTSRDBLTFW-UHFFFAOYSA-N -1 0 154.169 0.991 50 0 ACAARM CCCn1cc(C(=O)[O-])cn1 2537962 167118475 /nfs/dbraw/zinc/11/84/75/167118475.db2.gz VLQMAVVBCYNBQC-UHFFFAOYSA-N -1 0 154.169 0.991 50 0 in-vitro ACAARM CCCn1cc(C(=O)[O-])c(N)n1 95836863 167119201 /nfs/dbraw/zinc/11/92/01/167119201.db2.gz AYIDSSHFAADTTH-UHFFFAOYSA-N -1 0 169.184 0.574 50 0 ACAARM CCCn1cc(C(=O)[O-])nn1 50213538 167119291 /nfs/dbraw/zinc/11/92/91/167119291.db2.gz QQAMQMROPRVESK-UHFFFAOYSA-N -1 0 155.157 0.386 50 0 in-vitro ACAARM CCCn1cc([O-])cn1 95093222 167119380 /nfs/dbraw/zinc/11/93/80/167119380.db2.gz TZMLEDRXPQCANG-UHFFFAOYSA-N -1 0 126.159 0.999 50 0 in-vitro ACAARM CCCn1nc(N)cc1C(=O)[O-] 12399116 167120347 /nfs/dbraw/zinc/12/03/47/167120347.db2.gz BIJWZCNQQXRMQN-UHFFFAOYSA-N -1 0 169.184 0.574 50 0 ACAARM CCCn1cccc(C(=O)[O-])c1=O 43593291 167120999 /nfs/dbraw/zinc/12/09/99/167120999.db2.gz KNNLKFXXFQAODX-UHFFFAOYSA-N -1 0 181.191 0.957 50 0 ACAARM CCCn1nc(C(=O)[O-])ccc1=O 2655605 167121838 /nfs/dbraw/zinc/12/18/38/167121838.db2.gz DJHVQCITSVMNLU-UHFFFAOYSA-N -1 0 182.179 0.352 50 0 ACAARM CCCn1ccc(CC(=O)[O-])n1 218748727 167122012 /nfs/dbraw/zinc/12/20/12/167122012.db2.gz NFWFACPSOUYRCM-UHFFFAOYSA-N -1 0 168.196 0.920 50 0 ACAARM CCCn1nn[n-]c1=S 7717030 167124876 /nfs/dbraw/zinc/12/48/76/167124876.db2.gz BVVDPRQMYYDZHL-UHFFFAOYSA-N -1 0 144.203 0.372 50 0 ACAARM CCCn1nccc1C(=O)[O-] 2537967 167125782 /nfs/dbraw/zinc/12/57/82/167125782.db2.gz WGJWTCXVNOHDSG-UHFFFAOYSA-N -1 0 154.169 0.991 50 0 in-vitro ACAARM CCN(CC)C(=O)OCC(=O)[O-] 43828310 167161235 /nfs/dbraw/zinc/16/12/35/167161235.db2.gz ZAEQQPHMGPJPHJ-UHFFFAOYSA-N -1 0 175.184 0.549 50 0 ACAARM CCN(CC)C(=O)CCC(=O)[O-] 1555585 167161689 /nfs/dbraw/zinc/16/16/89/167161689.db2.gz XILORGWKMLOGKF-UHFFFAOYSA-N -1 0 173.212 0.720 50 0 in-vitro ACAARM CCN(CC)OCCC(=O)[O-] 45069038 167168793 /nfs/dbraw/zinc/16/87/93/167168793.db2.gz RQHBNQKNFNNOBY-UHFFFAOYSA-N -1 0 161.201 0.735 50 0 ACAARM CCN(CC)Cn1[n-]c(=O)ccc1=O 19608471 167169487 /nfs/dbraw/zinc/16/94/87/167169487.db2.gz PVHFKFUPNZLJTB-UHFFFAOYSA-N -1 0 197.238 0.248 50 0 ACAARM CCN1C[C@@H](C(=O)[O-])CCC1=O 15635600 167222254 /nfs/dbraw/zinc/22/22/54/167222254.db2.gz BDOVKBMNIWNGIL-LURJTMIESA-N -1 0 171.196 0.330 50 0 in-vitro ACAARM CCN1C[C@H](C(=O)[O-])CCC1=O 15635602 167225914 /nfs/dbraw/zinc/22/59/14/167225914.db2.gz BDOVKBMNIWNGIL-ZCFIWIBFSA-N -1 0 171.196 0.330 50 0 in-vitro ACAARM CCn1[n-]c(C)cc1=O 8339557 167230290 /nfs/dbraw/zinc/23/02/90/167230290.db2.gz BDKWKEPROQIWCA-UHFFFAOYSA-N -1 0 126.159 0.615 50 0 in-vitro ACAARM CCN1N=C(C(=O)[O-])CCC1=O 35133973 167230775 /nfs/dbraw/zinc/23/07/75/167230775.db2.gz XRORRKQSIDGTSK-UHFFFAOYSA-N -1 0 170.168 0.069 50 0 in-vitro ACAARM CCNC(=O)CCCC(=O)[O-] 5471990 167232522 /nfs/dbraw/zinc/23/25/22/167232522.db2.gz SSTGFNDNZPNRMJ-UHFFFAOYSA-N -1 0 159.185 0.377 50 0 in-vitro ACAARM CC[N-]C(=O)C(F)(F)F 5471984 167235530 /nfs/dbraw/zinc/23/55/30/167235530.db2.gz SVEZGQGDAZLHQG-UHFFFAOYSA-N -1 0 141.092 0.685 50 0 ACAARM CCNC(=O)[N-]C(=O)C(F)(F)F 1805307 167244599 /nfs/dbraw/zinc/24/45/99/167244599.db2.gz PAWGYVVIAFYCOU-UHFFFAOYSA-N -1 0 184.117 0.394 50 0 ACAARM CCNC(=O)NC(C)(C)C(=O)[O-] 22163244 167245224 /nfs/dbraw/zinc/24/52/24/167245224.db2.gz FICOUUMAOVAZHI-UHFFFAOYSA-N -1 0 174.200 0.169 50 0 in-vitro ACAARM CCNc1ncc(C(=O)[O-])cn1 8730903 167311591 /nfs/dbraw/zinc/31/15/91/167311591.db2.gz LWGUFUMSHBQUFV-UHFFFAOYSA-N -1 0 167.168 0.607 50 0 in-vitro ACAARM CCNc1nc(NC(C)C)[n-]c(=O)n1 13540805 167314057 /nfs/dbraw/zinc/31/40/57/167314057.db2.gz NFMIMWNQWAWNDW-UHFFFAOYSA-N -1 0 197.242 0.417 50 0 in-vitro ACAARM CCOC(=O)/C=C/C(=O)[O-] 3861006 167317863 /nfs/dbraw/zinc/31/78/63/167317863.db2.gz XLYMOEINVGRTEX-ONEGZZNKSA-N -1 0 144.126 0.190 50 0 in-vitro ACAARM CCOC(=O)/C=C\C(=O)[O-] 100004911 167320914 /nfs/dbraw/zinc/32/09/14/167320914.db2.gz XLYMOEINVGRTEX-ARJAWSKDSA-N -1 0 144.126 0.190 50 0 endogenous,in-man ACAARM CCOC(=O)C1(C(=O)[O-])CCC1 19738647 167322935 /nfs/dbraw/zinc/32/29/35/167322935.db2.gz XYHZRSFKDSWLHW-UHFFFAOYSA-N -1 0 172.180 0.804 50 0 in-vitro ACAARM CCOC(=O)C(C(C)=O)=C(C)[O-] 100006655 167323199 /nfs/dbraw/zinc/32/31/99/167323199.db2.gz YMCDYRGMTRCAPZ-UHFFFAOYSA-N -1 0 172.180 0.344 50 0 in-vitro ACAARM CCOC(=O)C1(C(=O)[O-])CC1 14985649 167323680 /nfs/dbraw/zinc/32/36/80/167323680.db2.gz QQUZUWSSLUHHBP-UHFFFAOYSA-N -1 0 158.153 0.414 50 0 in-vitro ACAARM CCOC(=O)C12CC(C(=O)[O-])(C1)C2 169795884 167324051 /nfs/dbraw/zinc/32/40/51/167324051.db2.gz KQTQQSWPWGLXGR-UHFFFAOYSA-N -1 0 184.191 0.804 50 0 ACAARM CCOC(=O)C1(C(=O)[O-])CC=CC1 2527668 167324193 /nfs/dbraw/zinc/32/41/93/167324193.db2.gz LIIWCZWMZNRZSV-UHFFFAOYSA-N -1 0 184.191 0.971 50 0 in-vitro ACAARM CCOC(=O)C(C)(C)C(=O)[O-] 1646462 167324700 /nfs/dbraw/zinc/32/47/00/167324700.db2.gz WDWFSABLPAHCPF-UHFFFAOYSA-N -1 0 160.169 0.660 50 0 in-vitro ACAARM CCOC(=O)CC(=O)[O-] 389716 167325472 /nfs/dbraw/zinc/32/54/72/167325472.db2.gz HGINADPHJQTSKN-UHFFFAOYSA-N -1 0 132.115 0.024 50 0 endogenous,in-man ACAARM CCOC(=O)c1cc(=O)n(CC)[n-]1 68575505 167327219 /nfs/dbraw/zinc/32/72/19/167327219.db2.gz OGFIHZAZZZVACE-UHFFFAOYSA-N -1 0 184.195 0.158 50 0 ACAARM CCOC(=O)C=C([O-])c1cnccn1 2599176 167329295 /nfs/dbraw/zinc/32/92/95/167329295.db2.gz OPBDMDPBJKVMNL-UHFFFAOYSA-N -1 0 194.190 0.613 50 0 in-vitro ACAARM CCOC(=O)C=C([O-])c1cnn(C)c1 40543239 167329314 /nfs/dbraw/zinc/32/93/14/167329314.db2.gz QPWLRODRTRANFI-UHFFFAOYSA-N -1 0 196.206 0.556 50 0 in-vitro ACAARM CCOC(=O)C=C([O-])c1ncccn1 43501784 167329600 /nfs/dbraw/zinc/32/96/00/167329600.db2.gz YXQVCDKVZVKIHC-UHFFFAOYSA-N -1 0 194.190 0.613 50 0 ACAARM CCOC(=O)CCC(=O)[O-] 2004473 167329840 /nfs/dbraw/zinc/32/98/40/167329840.db2.gz LOLKAJARZKDJTD-UHFFFAOYSA-N -1 0 146.142 0.414 50 0 in-vitro,metabolite ACAARM CCOC(=O)C=C([O-])c1ccn(C)n1 32365 167330134 /nfs/dbraw/zinc/33/01/34/167330134.db2.gz ASHMSFPCQOVCJT-UHFFFAOYSA-N -1 0 196.206 0.556 50 0 in-vitro ACAARM CCOC(=O)C=C([O-])c1nccn1C 84727067 167331060 /nfs/dbraw/zinc/33/10/60/167331060.db2.gz ZMMLBTOFERWSQO-UHFFFAOYSA-N -1 0 196.206 0.556 50 0 in-vitro ACAARM CCOC(=O)C=C([O-])c1ccncn1 67172957 167331157 /nfs/dbraw/zinc/33/11/57/167331157.db2.gz IGRUUQSUGJLZCM-UHFFFAOYSA-N -1 0 194.190 0.613 50 0 in-vitro ACAARM CCOC(=O)CCCC(=O)[O-] 2015911 167331311 /nfs/dbraw/zinc/33/13/11/167331311.db2.gz MYMNBFURSYZQBR-UHFFFAOYSA-N -1 0 160.169 0.804 50 0 in-vitro ACAARM CCOC(=O)C=C([O-])c1cncn1C 96034556 167331502 /nfs/dbraw/zinc/33/15/02/167331502.db2.gz PJUDNLZDECAGKB-UHFFFAOYSA-N -1 0 196.206 0.556 50 0 in-vitro ACAARM CCOC(=O)C[N-]C(=O)C(F)(F)F 3111162 167333466 /nfs/dbraw/zinc/33/34/66/167333466.db2.gz OKCDXJWEZHVZJP-UHFFFAOYSA-N -1 0 199.128 0.228 50 0 ACAARM CCOC(=O)N(C)C([O-])=CC(C)=O 16682914 167338865 /nfs/dbraw/zinc/33/88/65/167338865.db2.gz FGXZLYROVQRQCM-UHFFFAOYSA-N -1 0 187.195 0.580 50 0 ACAARM CCOC(=O)N(C)CC(=O)[O-] 19400491 167339017 /nfs/dbraw/zinc/33/90/17/167339017.db2.gz JLOUYYARHWPFNQ-UHFFFAOYSA-N -1 0 161.157 0.159 50 0 in-vitro ACAARM CCOC(=O)N(C)CCCC(=O)[O-] 34938177 167339696 /nfs/dbraw/zinc/33/96/96/167339696.db2.gz DDHVBMNBIVTRMI-UHFFFAOYSA-N -1 0 189.211 0.940 50 0 ACAARM CCOC(=O)Cn1cc([O-])cn1 259894744 167340518 /nfs/dbraw/zinc/34/05/18/167340518.db2.gz WTMDRTKFTFGVPR-UHFFFAOYSA-N -1 0 170.168 0.152 50 0 ACAARM CCOC(=O)N1CCC[C@H]1C(=O)[O-] 1076059 167341027 /nfs/dbraw/zinc/34/10/27/167341027.db2.gz IJDOTHRWLOAOAC-LURJTMIESA-N -1 0 187.195 0.692 50 0 in-vitro ACAARM CCOC(=O)NCCC(=O)[O-] 1664640 167342037 /nfs/dbraw/zinc/34/20/37/167342037.db2.gz XPSPMIBZXMYETJ-UHFFFAOYSA-N -1 0 161.157 0.207 50 0 in-vitro ACAARM CCOC(=O)NCCCC(=O)[O-] 19394828 167342294 /nfs/dbraw/zinc/34/22/94/167342294.db2.gz OZJDUFODPCKINY-UHFFFAOYSA-N -1 0 175.184 0.597 50 0 ACAARM CCOC(=O)NC([O-])=CC(C)=O 3116927 167342408 /nfs/dbraw/zinc/34/24/08/167342408.db2.gz KTKYFDJHFHNAOV-UHFFFAOYSA-N -1 0 173.168 0.238 50 0 ACAARM CCOC(=O)N=C([O-])OCC 1688886 167342899 /nfs/dbraw/zinc/34/28/99/167342899.db2.gz PQVSTLUFSYVLTO-UHFFFAOYSA-N -1 0 161.157 0.889 50 0 in-vitro ACAARM CCOC(=O)N1CCC[C@@H]1C(=O)[O-] 106314 167343018 /nfs/dbraw/zinc/34/30/18/167343018.db2.gz IJDOTHRWLOAOAC-ZCFIWIBFSA-N -1 0 187.195 0.692 50 0 in-vitro ACAARM CCOC(=O)N[C@@H](C)C(=O)[O-] 1663913 167345136 /nfs/dbraw/zinc/34/51/36/167345136.db2.gz JYQWKPMPTMJFCY-BYPYZUCNSA-N -1 0 161.157 0.206 50 0 ACAARM CCOC(=O)N[C@H](C)C(=O)[O-] 6594964 167345368 /nfs/dbraw/zinc/34/53/68/167345368.db2.gz JYQWKPMPTMJFCY-SCSAIBSYSA-N -1 0 161.157 0.206 50 0 ACAARM CCOC(=O)[C@@H](CC)C(=O)[O-] 37625887 167346611 /nfs/dbraw/zinc/34/66/11/167346611.db2.gz VNDPUMWYEFWECV-YFKPBYRVSA-N -1 0 160.169 0.660 50 0 ACAARM CCOC(=O)[C@@H](CC(=O)[O-])C(C)=O 39429031 167348674 /nfs/dbraw/zinc/34/86/74/167348674.db2.gz IEMQIKPUEXYLRF-LURJTMIESA-N -1 0 188.179 0.229 50 0 in-vitro ACAARM CCOC(=O)[C@@H]1C[C@H]1C(=O)[O-] 1767631 167353351 /nfs/dbraw/zinc/35/33/51/167353351.db2.gz BRVQFDJETHFEQY-RFZPGFLSSA-N -1 0 158.153 0.270 50 0 in-vitro ACAARM CCOC(=O)[C@@H]1C[C@@H]1C(=O)[O-] 1767636 167354361 /nfs/dbraw/zinc/35/43/61/167354361.db2.gz BRVQFDJETHFEQY-CRCLSJGQSA-N -1 0 158.153 0.270 50 0 in-vitro ACAARM CCOC(=O)[C@@]1(F)C[C@H]1C(=O)[O-] 98044438 167355538 /nfs/dbraw/zinc/35/55/38/167355538.db2.gz FWTIOEBBWWWCKT-MHTLYPKNSA-N -1 0 176.143 0.362 50 0 in-vitro ACAARM CCOC(=O)[C@@]1(F)C[C@@H]1C(=O)[O-] 98044436 167356456 /nfs/dbraw/zinc/35/64/56/167356456.db2.gz FWTIOEBBWWWCKT-CLZZGJSISA-N -1 0 176.143 0.362 50 0 in-vitro ACAARM CCOC(=O)[C@H](CC(=O)[O-])C(C)=O 39429032 167358495 /nfs/dbraw/zinc/35/84/95/167358495.db2.gz IEMQIKPUEXYLRF-ZCFIWIBFSA-N -1 0 188.179 0.229 50 0 in-vitro ACAARM CCOC(=O)[C@H](CC)C(=O)[O-] 37625888 167359157 /nfs/dbraw/zinc/35/91/57/167359157.db2.gz VNDPUMWYEFWECV-RXMQYKEDSA-N -1 0 160.169 0.660 50 0 ACAARM CCOC(=O)[C@H]1C[C@H]1C(=O)[O-] 1767630 167363811 /nfs/dbraw/zinc/36/38/11/167363811.db2.gz BRVQFDJETHFEQY-UHNVWZDZSA-N -1 0 158.153 0.270 50 0 in-vitro ACAARM CCOC(=O)[C@H]1C[C@@H]1C(=O)[O-] 1767634 167363940 /nfs/dbraw/zinc/36/39/40/167363940.db2.gz BRVQFDJETHFEQY-WHFBIAKZSA-N -1 0 158.153 0.270 50 0 in-vitro ACAARM CCOC(=O)c1[n-][nH]c(=O)c1C 45930156 167365312 /nfs/dbraw/zinc/36/53/12/167365312.db2.gz UZYUEVONCXSOKT-UHFFFAOYSA-N -1 0 170.168 0.600 50 0 in-vitro ACAARM CCOC(=O)c1c(C)[n-]oc1=O 5326306 167366342 /nfs/dbraw/zinc/36/63/42/167366342.db2.gz PUYANFGWNLKKEH-UHFFFAOYSA-N -1 0 171.152 0.865 50 0 ACAARM CCOC(=O)c1[n-][nH]c(=O)c1CC 45930159 167366694 /nfs/dbraw/zinc/36/66/94/167366694.db2.gz UEQIZZRWYYDBCX-UHFFFAOYSA-N -1 0 184.195 0.854 50 0 ACAARM CCOC(=O)c1[nH]cnc1C(=O)[O-] 2473575 167366740 /nfs/dbraw/zinc/36/67/40/167366740.db2.gz MHQKPUKRHPFJAB-UHFFFAOYSA-N -1 0 184.151 0.285 50 0 in-vitro ACAARM CCOC(=O)[C@]1(F)C[C@H]1C(=O)[O-] 98044437 167366746 /nfs/dbraw/zinc/36/67/46/167366746.db2.gz FWTIOEBBWWWCKT-FFWSUHOLSA-N -1 0 176.143 0.362 50 0 in-vitro ACAARM CCOC(=O)[C@]1(F)C[C@@H]1C(=O)[O-] 98044435 167367266 /nfs/dbraw/zinc/36/72/66/167367266.db2.gz FWTIOEBBWWWCKT-FBCQKBJTSA-N -1 0 176.143 0.362 50 0 in-vitro ACAARM CCOC(=O)c1[n-]oc(=O)c1C 105025247 167367680 /nfs/dbraw/zinc/36/76/80/167367680.db2.gz NQHGATLLVCDBQN-UHFFFAOYSA-N -1 0 171.152 0.453 50 0 in-vitro ACAARM CCOC(=O)c1cc(F)[n-]n1 72190596 167368398 /nfs/dbraw/zinc/36/83/98/167368398.db2.gz FCQJGOMGQMVHEN-UHFFFAOYSA-N -1 0 158.132 0.726 50 0 in-vitro ACAARM CCOC(=O)c1cc(=O)o[n-]1 100099643 167368486 /nfs/dbraw/zinc/36/84/86/167368486.db2.gz YDNVZHNBNHOKMQ-UHFFFAOYSA-N -1 0 157.125 0.557 50 0 ACAARM CCOC(=O)c1cc(C(=O)[O-])n[nH]1 95628370 167368544 /nfs/dbraw/zinc/36/85/44/167368544.db2.gz SUQSZNZPCNIEFJ-UHFFFAOYSA-N -1 0 184.151 0.285 50 0 ACAARM 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144.170 0.886 50 0 in-vitro ACAARM CCOC(CS(=O)(=O)[O-])OCC 96299044 167379933 /nfs/dbraw/zinc/37/99/33/167379933.db2.gz QUHONPXFRPLZIX-UHFFFAOYSA-N -1 0 198.240 0.273 50 0 ACAARM CCOC1(C(=O)[O-])CCOCC1 41923507 167380725 /nfs/dbraw/zinc/38/07/25/167380725.db2.gz ASMNPTLTDGSWEM-UHFFFAOYSA-N -1 0 174.196 0.657 50 0 in-vitro ACAARM CCOCC(=O)[N-]OCC 70275722 167383074 /nfs/dbraw/zinc/38/30/74/167383074.db2.gz WLESPQPHSVGQSO-UHFFFAOYSA-N -1 0 147.174 0.091 50 0 ACAARM CCOCC(=O)[O-] 1866957 167383696 /nfs/dbraw/zinc/38/36/96/167383696.db2.gz YZGQDNOIGFBYKF-UHFFFAOYSA-N -1 0 104.105 0.108 50 0 endogenous,in-man ACAARM CCOCCCC(=O)[O-] 19425541 167385512 /nfs/dbraw/zinc/38/55/12/167385512.db2.gz VZJCLNWCJGKJOI-UHFFFAOYSA-N -1 0 132.159 0.888 50 0 in-vitro ACAARM CCOCC1(C(=O)[O-])CC1 85390271 167386069 /nfs/dbraw/zinc/38/60/69/167386069.db2.gz BBVNMYSZPDEOBN-UHFFFAOYSA-N -1 0 144.170 0.888 50 0 in-vitro ACAARM CCOCCC(=O)[O-] 1586414 167386418 /nfs/dbraw/zinc/38/64/18/167386418.db2.gz 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in-vitro ACAARM CNc1cncc(C(=O)[O-])c1 2456128 168070186 /nfs/dbraw/zinc/07/01/86/168070186.db2.gz XZSWHQCDTYJZJA-UHFFFAOYSA-N -1 0 152.153 0.822 50 0 in-vitro ACAARM CNc1nc(C)cc(C(=O)[O-])n1 62701894 168070422 /nfs/dbraw/zinc/07/04/22/168070422.db2.gz QOSQKVPPODILND-UHFFFAOYSA-N -1 0 167.168 0.525 50 0 in-vitro ACAARM CNc1nc(C)[n-]c(=O)c1Cl 32911349 168070466 /nfs/dbraw/zinc/07/04/66/168070466.db2.gz FPUJEDDCQYWKHK-UHFFFAOYSA-N -1 0 173.603 0.773 50 0 ACAARM CNc1cncc(C(=O)[O-])n1 333049 168070615 /nfs/dbraw/zinc/07/06/15/168070615.db2.gz OAJBFQZGHAGOAJ-UHFFFAOYSA-N -1 0 153.141 0.217 50 0 in-vitro ACAARM CNc1nc(C(=O)[O-])cs1 40231585 168071287 /nfs/dbraw/zinc/07/12/87/168071287.db2.gz NNIZZJACYYYSFG-UHFFFAOYSA-N -1 0 158.182 0.883 50 0 ACAARM CNc1ncc(C(=O)[O-])s1 75772148 168071423 /nfs/dbraw/zinc/07/14/23/168071423.db2.gz RHZXOWLIXHSMNO-UHFFFAOYSA-N -1 0 158.182 0.883 50 0 in-vitro ACAARM CNc1ncc(C(=O)[O-])cn1 6681900 168071601 /nfs/dbraw/zinc/07/16/01/168071601.db2.gz DWWXWTKPKXGUDC-UHFFFAOYSA-N -1 0 153.141 0.217 50 0 in-vitro ACAARM CNc1ncccc1C(=O)[O-] 4228119 168071999 /nfs/dbraw/zinc/07/19/99/168071999.db2.gz SMYTUBMIBZOXTH-UHFFFAOYSA-N -1 0 152.153 0.822 50 0 in-vitro ACAARM CNc1nc2[nH]c(=O)cc([O-])c2s1 5686975 168072386 /nfs/dbraw/zinc/07/23/86/168072386.db2.gz VOVRAHNUMSFRIG-UHFFFAOYSA-N -1 0 197.219 0.732 50 0 in-vitro ACAARM CNc1nc(SC)ncc1C(=O)[O-] 85225021 168072944 /nfs/dbraw/zinc/07/29/44/168072944.db2.gz YULKSKDPASSZNR-UHFFFAOYSA-N -1 0 199.235 0.938 50 0 ACAARM CO/C=C(\C)C(=O)[O-] 4990912 168073509 /nfs/dbraw/zinc/07/35/09/168073509.db2.gz JQEBZBUGQPSANC-ONEGZZNKSA-N -1 0 116.116 0.621 50 0 ACAARM CNc1nsnc1C(=O)[O-] 1470793 168073710 /nfs/dbraw/zinc/07/37/10/168073710.db2.gz VEUMOQOGIIKOBV-UHFFFAOYSA-N -1 0 159.170 0.278 50 0 ACAARM CO/C(C)=C/C(=O)[O-] 5823249 168073964 /nfs/dbraw/zinc/07/39/64/168073964.db2.gz BNKISRDHFGXPMO-ONEGZZNKSA-N -1 0 116.116 0.621 50 0 ACAARM CNc1nnc(CC(=O)[O-])s1 95348336 168074275 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ACAARM COC(=O)C(C)(C)CC(=O)[O-] 34440583 168081050 /nfs/dbraw/zinc/08/10/50/168081050.db2.gz NENLLFGJFVVZEU-UHFFFAOYSA-N -1 0 160.169 0.660 50 0 in-vitro ACAARM COC(=O)C12CC(CC(=O)[O-])(C1)C2 238375130 168081918 /nfs/dbraw/zinc/08/19/18/168081918.db2.gz LUHZDMKRIAUCOY-UHFFFAOYSA-N -1 0 184.191 0.804 50 0 ACAARM COC(=O)C12CCC(C(=O)[O-])(C1)C2 196704036 168082555 /nfs/dbraw/zinc/08/25/55/168082555.db2.gz YXVUNUBFPAVHRP-UHFFFAOYSA-N -1 0 184.191 0.804 50 0 ACAARM COC(=O)C12CC(C(=O)[O-])(C1)C2 34592660 168082614 /nfs/dbraw/zinc/08/26/14/168082614.db2.gz UJZHYIMESNWEQA-UHFFFAOYSA-N -1 0 170.164 0.414 50 0 in-vitro ACAARM COC(=O)C1CC(C(=O)[O-])C1 32628936 168083122 /nfs/dbraw/zinc/08/31/22/168083122.db2.gz AJAHGOJIRQOMLK-UHFFFAOYSA-N -1 0 158.153 0.270 50 0 in-vitro ACAARM COC(=O)C=C([O-])c1cccnc1 153836 168084590 /nfs/dbraw/zinc/08/45/90/168084590.db2.gz JUQKVXRLRKKRPL-UHFFFAOYSA-N -1 0 179.175 0.827 50 0 ACAARM COC(=O)CCCCC(=O)[O-] 1699959 168084759 /nfs/dbraw/zinc/08/47/59/168084759.db2.gz UOBSVARXACCLLH-UHFFFAOYSA-N -1 0 160.169 0.804 50 0 in-man ACAARM COC(=O)C=C([O-])c1ccncc1 20216188 168084768 /nfs/dbraw/zinc/08/47/68/168084768.db2.gz KJDIWFXVVDOKCM-UHFFFAOYSA-N -1 0 179.175 0.827 50 0 in-vitro ACAARM COC(=O)CCC(=O)[O-] 152993 168084961 /nfs/dbraw/zinc/08/49/61/168084961.db2.gz JDRMYOQETPMYQX-UHFFFAOYSA-N -1 0 132.115 0.024 50 0 biogenic,in-vitro ACAARM COC(=O)C=C([O-])c1cnccn1 39262831 168085372 /nfs/dbraw/zinc/08/53/72/168085372.db2.gz UWIAEBPGRWAKSD-UHFFFAOYSA-N -1 0 180.163 0.222 50 0 ACAARM COC(=O)C=C([O-])c1ccccn1 39262827 168085562 /nfs/dbraw/zinc/08/55/62/168085562.db2.gz INPIXQVBVNGVBU-UHFFFAOYSA-N -1 0 179.175 0.827 50 0 in-vitro ACAARM COC(=O)C=C([O-])c1cnn(C)c1C 48622971 168085681 /nfs/dbraw/zinc/08/56/81/168085681.db2.gz DVAXKFLVUKGGFE-UHFFFAOYSA-N -1 0 196.206 0.474 50 0 ACAARM COC(=O)CCCC(=O)[O-] 1609498 168085691 /nfs/dbraw/zinc/08/56/91/168085691.db2.gz IBMRTYCHDPMBFN-UHFFFAOYSA-N -1 0 146.142 0.414 50 0 endogenous,in-man ACAARM COC(=O)CC(C)(C)C(=O)[O-] 17536794 168085736 /nfs/dbraw/zinc/08/57/36/168085736.db2.gz MUXJXSWYXDORJN-UHFFFAOYSA-N -1 0 160.169 0.660 50 0 in-vitro ACAARM COC(=O)C=C([O-])c1cnn(C)c1 75085995 168086054 /nfs/dbraw/zinc/08/60/54/168086054.db2.gz YBDMZHSJXJUCIQ-UHFFFAOYSA-N -1 0 182.179 0.166 50 0 in-vitro ACAARM COC(=O)C=C([O-])c1cnc(C)cn1 48623145 168086114 /nfs/dbraw/zinc/08/61/14/168086114.db2.gz ZOQSMLUSDNWZOD-UHFFFAOYSA-N -1 0 194.190 0.531 50 0 ACAARM COC(=O)CSCCC(=O)[O-] 37116647 168093413 /nfs/dbraw/zinc/09/34/13/168093413.db2.gz KNBKPLSCDWAFFY-UHFFFAOYSA-N -1 0 178.209 0.367 50 0 in-vitro ACAARM COC(=O)C[C@H](C)CC(=O)[O-] 2032013 168094600 /nfs/dbraw/zinc/09/46/00/168094600.db2.gz BYBMHSADRRMVHY-RXMQYKEDSA-N -1 0 160.169 0.660 50 0 in-vitro ACAARM COC(=O)C[C@@H](C)C(=O)[O-] 2558238 168094606 /nfs/dbraw/zinc/09/46/06/168094606.db2.gz UVQYBUYGFBXQGO-SCSAIBSYSA-N -1 0 146.142 0.270 50 0 in-vitro ACAARM COC(=O)C[C@H](C)C(=O)[O-] 6763328 168094645 /nfs/dbraw/zinc/09/46/45/168094645.db2.gz UVQYBUYGFBXQGO-BYPYZUCNSA-N -1 0 146.142 0.270 50 0 ACAARM COC(=O)C[C@@H](C)CC(=O)[O-] 1767979 168095859 /nfs/dbraw/zinc/09/58/59/168095859.db2.gz BYBMHSADRRMVHY-YFKPBYRVSA-N -1 0 160.169 0.660 50 0 in-vitro ACAARM COC(=O)N(C)CCCC(=O)[O-] 36925034 168097649 /nfs/dbraw/zinc/09/76/49/168097649.db2.gz ITGQKWNOLNWCKZ-UHFFFAOYSA-N -1 0 175.184 0.549 50 0 in-vitro ACAARM COC(=O)N(C)[C@H](C)C(=O)[O-] 54052955 168098451 /nfs/dbraw/zinc/09/84/51/168098451.db2.gz LMUVIOBZBRHXMY-SCSAIBSYSA-N -1 0 161.157 0.158 50 0 in-vitro ACAARM COC(=O)Cc1occc1C(=O)[O-] 170615158 168098671 /nfs/dbraw/zinc/09/86/71/168098671.db2.gz PJSWXHMSYOEMNI-UHFFFAOYSA-N -1 0 184.147 0.693 50 0 ACAARM COC(=O)N(C)[C@@H](C)C(=O)[O-] 54052954 168099152 /nfs/dbraw/zinc/09/91/52/168099152.db2.gz LMUVIOBZBRHXMY-BYPYZUCNSA-N -1 0 161.157 0.158 50 0 ACAARM COC(=O)N1CCCC[C@@H]1C(=O)[O-] 19815946 168100058 /nfs/dbraw/zinc/10/00/58/168100058.db2.gz CPIPRBDFGPUWBK-ZCFIWIBFSA-N -1 0 187.195 0.692 50 0 in-vitro ACAARM COC(=O)N1CCC(C(=O)[O-])CC1 1405704 168100585 /nfs/dbraw/zinc/10/05/85/168100585.db2.gz FDQGMCHKKYRKCB-UHFFFAOYSA-N -1 0 187.195 0.549 50 0 in-vitro ACAARM COC(=O)N1CCC[C@H](C(=O)[O-])C1 19815936 168100731 /nfs/dbraw/zinc/10/07/31/168100731.db2.gz JUWHQANQIXFDDM-LURJTMIESA-N -1 0 187.195 0.549 50 0 in-vitro ACAARM COC(=O)N1CCC[C@H]1C(=O)[O-] 19815733 168100837 /nfs/dbraw/zinc/10/08/37/168100837.db2.gz PNXXTNFAEIJNDV-YFKPBYRVSA-N -1 0 173.168 0.302 50 0 in-vitro ACAARM COC(=O)N1CCCC[C@H]1C(=O)[O-] 19815948 168100846 /nfs/dbraw/zinc/10/08/46/168100846.db2.gz CPIPRBDFGPUWBK-LURJTMIESA-N -1 0 187.195 0.692 50 0 in-vitro ACAARM COC(=O)N1CCC[C@@H]1C(=O)[O-] 19815730 168101044 /nfs/dbraw/zinc/10/10/44/168101044.db2.gz PNXXTNFAEIJNDV-RXMQYKEDSA-N -1 0 173.168 0.302 50 0 in-vitro ACAARM COC(=O)N1CCC[C@@H](C(=O)[O-])C1 19815934 168101238 /nfs/dbraw/zinc/10/12/38/168101238.db2.gz JUWHQANQIXFDDM-ZCFIWIBFSA-N -1 0 187.195 0.549 50 0 in-vitro ACAARM COC(=O)NC(C)(C)C(=O)[O-] 17537125 168101558 /nfs/dbraw/zinc/10/15/58/168101558.db2.gz GQSBWCLCEYQKPE-UHFFFAOYSA-N -1 0 161.157 0.206 50 0 in-vitro ACAARM COC(=O)NC1(C(=O)[O-])CCCC1 1848198 168101702 /nfs/dbraw/zinc/10/17/02/168101702.db2.gz YRFODXIYZFKYQK-UHFFFAOYSA-N -1 0 187.195 0.740 50 0 in-vitro ACAARM COC(=O)N[C@@H](C(=O)[O-])C(C)C 19815890 168101882 /nfs/dbraw/zinc/10/18/82/168101882.db2.gz CEFVHPDFGLDQKU-RXMQYKEDSA-N -1 0 175.184 0.452 50 0 in-vitro ACAARM COC(=O)N[C@H](C(=O)[O-])C(C)C 19815888 168102146 /nfs/dbraw/zinc/10/21/46/168102146.db2.gz CEFVHPDFGLDQKU-YFKPBYRVSA-N -1 0 175.184 0.452 50 0 in-vitro ACAARM COC([O-])=NC(O)=C1CCCCC1=O 406281 168102163 /nfs/dbraw/zinc/10/21/63/168102163.db2.gz LGAICSILCWKQRI-LURJTMIESA-N -1 0 199.206 0.628 50 0 ACAARM COC([O-])=NC(O)=C1CCCCC1=O 406282 168102405 /nfs/dbraw/zinc/10/24/05/168102405.db2.gz LGAICSILCWKQRI-ZCFIWIBFSA-N -1 0 199.206 0.628 50 0 ACAARM COC(=O)N[C@@H](CC(C)C)C(=O)[O-] 19815854 168102428 /nfs/dbraw/zinc/10/24/28/168102428.db2.gz NPRGOLCTGVFFGS-LURJTMIESA-N -1 0 189.211 0.842 50 0 in-vitro ACAARM COC(=O)NCCCC(=O)[O-] 19815711 168102710 /nfs/dbraw/zinc/10/27/10/168102710.db2.gz NRNSATHMPHIAMT-UHFFFAOYSA-N -1 0 161.157 0.207 50 0 in-vitro ACAARM COC(=O)N[C@H](C(=O)[O-])C(C)(C)C 16698174 168102793 /nfs/dbraw/zinc/10/27/93/168102793.db2.gz NWPRXAIYBULIEI-RXMQYKEDSA-N -1 0 189.211 0.842 50 0 in-vitro ACAARM COC(=O)[C@@H](C)CC(=O)[O-] 13511422 168103045 /nfs/dbraw/zinc/10/30/45/168103045.db2.gz QEZMQNIFDRNSJZ-BYPYZUCNSA-N -1 0 146.142 0.270 50 0 in-vitro ACAARM COC(=O)N[C@H](CC(C)C)C(=O)[O-] 19815856 168104124 /nfs/dbraw/zinc/10/41/24/168104124.db2.gz NPRGOLCTGVFFGS-ZCFIWIBFSA-N -1 0 189.211 0.842 50 0 in-vitro ACAARM COC(=O)C(C(=O)C(C)C)=C(C)[O-] 33369297 168104131 /nfs/dbraw/zinc/10/41/31/168104131.db2.gz UGFKWOCXKADXIP-ZETCQYMHSA-N -1 0 186.207 0.590 50 0 ACAARM COC(=O)C(C)=C([O-])c1cnccn1 34484707 168104344 /nfs/dbraw/zinc/10/43/44/168104344.db2.gz TVMXIGKZHSBQIP-LURJTMIESA-N -1 0 194.190 0.468 50 0 ACAARM COC(=O)Oc1cncc(C(=O)[O-])c1 251644 168104359 /nfs/dbraw/zinc/10/43/59/168104359.db2.gz UHQIMAWIOIZAJR-UHFFFAOYSA-N -1 0 197.146 0.925 50 0 ACAARM COC(=O)N=c1[n-]ncs1 5526248 168104546 /nfs/dbraw/zinc/10/45/46/168104546.db2.gz AASPAXYTLRXWEC-UHFFFAOYSA-N -1 0 159.170 0.716 50 0 ACAARM COC(=O)[C@@H](Cc1ccco1)C(=O)[O-] 95347648 168108445 /nfs/dbraw/zinc/10/84/45/168108445.db2.gz VMSVVOJCJXFXJI-ZETCQYMHSA-N -1 0 198.174 0.696 50 0 in-vitro ACAARM COC(=O)[C@@H]1CC=CC[C@H]1C(=O)[O-] 389775 168109545 /nfs/dbraw/zinc/10/95/45/168109545.db2.gz MYYLMIDEMAPSGH-RNFRBKRXSA-N -1 0 184.191 0.826 50 0 in-vitro ACAARM COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-] 4537915 168109895 /nfs/dbraw/zinc/10/98/95/168109895.db2.gz MYYLMIDEMAPSGH-NKWVEPMBSA-N -1 0 184.191 0.826 50 0 ACAARM COC(=O)[C@H]1C[C@H](C(=O)[O-])C1 230400628 168112029 /nfs/dbraw/zinc/11/20/29/168112029.db2.gz AJAHGOJIRQOMLK-SYDPRGILSA-N -1 0 158.153 0.270 50 0 ACAARM COC(=O)[C@@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)[O-] 34118292 168113824 /nfs/dbraw/zinc/11/38/24/168113824.db2.gz JYZKYCYHXBQTCY-ULAWRXDQSA-N -1 0 196.202 0.682 50 0 ACAARM COC(=O)[C@@H]1[C@@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2 2534429 168114365 /nfs/dbraw/zinc/11/43/65/168114365.db2.gz JYZKYCYHXBQTCY-KVPKETBZSA-N -1 0 196.202 0.682 50 0 ACAARM COC(=O)[C@@H]1[C@H](C(=O)[O-])C1(C)C 39377553 168114619 /nfs/dbraw/zinc/11/46/19/168114619.db2.gz LNIQYJXNDLAPKL-UHNVWZDZSA-N -1 0 172.180 0.516 50 0 ACAARM COC(=O)[C@H](C)CC(=O)[O-] 13511425 168115622 /nfs/dbraw/zinc/11/56/22/168115622.db2.gz QEZMQNIFDRNSJZ-SCSAIBSYSA-N -1 0 146.142 0.270 50 0 in-vitro ACAARM COC(=O)C(C)=C([O-])c1cnccn1 34484708 168115735 /nfs/dbraw/zinc/11/57/35/168115735.db2.gz TVMXIGKZHSBQIP-ZCFIWIBFSA-N -1 0 194.190 0.468 50 0 ACAARM COC(=O)C(C(=O)C(C)C)=C(C)[O-] 33369298 168115781 /nfs/dbraw/zinc/11/57/81/168115781.db2.gz UGFKWOCXKADXIP-SSDOTTSWSA-N -1 0 186.207 0.590 50 0 ACAARM COC(=O)[C@@]1(C(=O)[O-])C[C@@H]1C 95936418 168116222 /nfs/dbraw/zinc/11/62/22/168116222.db2.gz RKQOWBIRNZFAEV-FFWSUHOLSA-N -1 0 158.153 0.270 50 0 ACAARM COC(=O)[C@H](Cc1ccco1)C(=O)[O-] 95347649 168118359 /nfs/dbraw/zinc/11/83/59/168118359.db2.gz VMSVVOJCJXFXJI-SSDOTTSWSA-N -1 0 198.174 0.696 50 0 in-vitro ACAARM COC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-] 4521857 168120027 /nfs/dbraw/zinc/12/00/27/168120027.db2.gz MYYLMIDEMAPSGH-RQJHMYQMSA-N -1 0 184.191 0.826 50 0 ACAARM COC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-] 389776 168120344 /nfs/dbraw/zinc/12/03/44/168120344.db2.gz MYYLMIDEMAPSGH-BQBZGAKWSA-N -1 0 184.191 0.826 50 0 ACAARM COC(=O)[C@H]1C[C@@H](C(=O)[O-])C1 100643764 168122285 /nfs/dbraw/zinc/12/22/85/168122285.db2.gz AJAHGOJIRQOMLK-URHBZAFASA-N -1 0 158.153 0.270 50 0 ACAARM COC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)[O-] 25721352 168123834 /nfs/dbraw/zinc/12/38/34/168123834.db2.gz JYZKYCYHXBQTCY-CWKFCGSDSA-N -1 0 196.202 0.682 50 0 ACAARM COC(=O)[C@H]1[C@@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2 2534434 168123887 /nfs/dbraw/zinc/12/38/87/168123887.db2.gz JYZKYCYHXBQTCY-VGRMVHKJSA-N -1 0 196.202 0.682 50 0 ACAARM COC(=O)[C@]1(C(=O)[O-])C[C@@H]1C 39088067 168124148 /nfs/dbraw/zinc/12/41/48/168124148.db2.gz RKQOWBIRNZFAEV-MHTLYPKNSA-N -1 0 158.153 0.270 50 0 ACAARM COC(=O)c1cc(C(=O)[O-])ccc1O 14443336 168126028 /nfs/dbraw/zinc/12/60/28/168126028.db2.gz JDUYMWSYTIJMJO-UHFFFAOYSA-N -1 0 196.158 0.877 50 0 in-vitro ACAARM COC(=O)c1cc(=O)[n-]s1 22063188 168126074 /nfs/dbraw/zinc/12/60/74/168126074.db2.gz JIVHGUBSIXQWFG-UHFFFAOYSA-N -1 0 159.166 0.223 50 0 in-vitro ACAARM COC(=O)c1cc(C(=O)[O-])no1 76598420 168126346 /nfs/dbraw/zinc/12/63/46/168126346.db2.gz KBAOVIWEXKKXHA-UHFFFAOYSA-N -1 0 171.108 0.159 50 0 ACAARM COC(=O)c1cc(C(=O)[O-])ccn1 72294353 168126592 /nfs/dbraw/zinc/12/65/92/168126592.db2.gz MAFJOMAYYKSZOS-UHFFFAOYSA-N -1 0 181.147 0.566 50 0 in-vitro ACAARM COC(=O)c1cc(C(=O)[O-])cn1C 44199334 168126783 /nfs/dbraw/zinc/12/67/83/168126783.db2.gz CBVPLFMDARRGMK-UHFFFAOYSA-N -1 0 183.163 0.510 50 0 ACAARM COC(=O)c1cc(C(C)=O)n[n-]1 12364688 168126833 /nfs/dbraw/zinc/12/68/33/168126833.db2.gz NRXWBQBIHNVOFA-UHFFFAOYSA-N -1 0 168.152 0.399 50 0 ACAARM COC(=O)c1cc(C(=O)[O-])ccc1N 33494678 168126929 /nfs/dbraw/zinc/12/69/29/168126929.db2.gz XEOVONVMDYDZRL-UHFFFAOYSA-N -1 0 195.174 0.754 50 0 in-vitro ACAARM COC(=O)c1cc(C(=O)[O-])c[nH]1 75557338 168127604 /nfs/dbraw/zinc/12/76/04/168127604.db2.gz DCLXLCVLMVUYQH-UHFFFAOYSA-N -1 0 169.136 0.500 50 0 in-vitro ACAARM COC(=O)c1cc(=O)[n-]o1 389603 168128126 /nfs/dbraw/zinc/12/81/26/168128126.db2.gz BBFWUUBQSXVHHZ-UHFFFAOYSA-N -1 0 143.098 0.167 50 0 in-vitro ACAARM COC(=O)c1cc(N)cc(C(=O)[O-])c1 14985001 168128307 /nfs/dbraw/zinc/12/83/07/168128307.db2.gz QGGKQIDRZUUHAR-UHFFFAOYSA-N -1 0 195.174 0.754 50 0 in-vitro ACAARM COC(=O)c1cc(O)cc(C(=O)[O-])c1 34560061 168128889 /nfs/dbraw/zinc/12/88/89/168128889.db2.gz GWUUUIMPMKEIAZ-UHFFFAOYSA-N -1 0 196.158 0.877 50 0 ACAARM COC(=O)c1ccc(C(=O)[O-])nc1 16086 168129850 /nfs/dbraw/zinc/12/98/50/168129850.db2.gz NTCKZTBRFXTYBD-UHFFFAOYSA-N -1 0 181.147 0.566 50 0 in-vitro ACAARM COC(=O)c1ccc(C(=O)[O-])n1C 75576185 168129985 /nfs/dbraw/zinc/12/99/85/168129985.db2.gz NHERZEGAVIIVOX-UHFFFAOYSA-N -1 0 183.163 0.510 50 0 ACAARM COC(=O)c1ccc(C(=O)[O-])cc1N 395540 168130036 /nfs/dbraw/zinc/13/00/36/168130036.db2.gz QKOKLMFCKLEFDV-UHFFFAOYSA-N -1 0 195.174 0.754 50 0 in-vitro ACAARM COC(=O)c1ccc(C(=O)[O-])cn1 12370912 168130175 /nfs/dbraw/zinc/13/01/75/168130175.db2.gz QRSXLMSDECGEOU-UHFFFAOYSA-N -1 0 181.147 0.566 50 0 in-vitro ACAARM COC(=O)c1ccc(C(=O)[O-])o1 59623586 168130181 /nfs/dbraw/zinc/13/01/81/168130181.db2.gz AETGYSUEDWYSME-UHFFFAOYSA-N -1 0 170.120 0.764 50 0 ACAARM COC(=O)c1ccc(C(=O)[O-])[nH]1 14684356 168130187 /nfs/dbraw/zinc/13/01/87/168130187.db2.gz RSCFOPAKJCCZNX-UHFFFAOYSA-N -1 0 169.136 0.500 50 0 ACAARM COC(=O)c1ccc(C(=O)[O-])c(O)c1 40448004 168131407 /nfs/dbraw/zinc/13/14/07/168131407.db2.gz GZKDVWHMQIMEQU-UHFFFAOYSA-N -1 0 196.158 0.877 50 0 ACAARM COC(=O)c1ccc(C(=O)[O-])c(N)c1 14985559 168131493 /nfs/dbraw/zinc/13/14/93/168131493.db2.gz WOLYDIFKLNALLS-UHFFFAOYSA-N -1 0 195.174 0.754 50 0 ACAARM COC(=O)c1ccc(CC(=O)[O-])cn1 34480502 168131498 /nfs/dbraw/zinc/13/14/98/168131498.db2.gz XWJOLQAIRZCNNT-UHFFFAOYSA-N -1 0 195.174 0.495 50 0 in-vitro ACAARM COC(=O)c1ccc(N)c(C(=O)[O-])c1 14985552 168132468 /nfs/dbraw/zinc/13/24/68/168132468.db2.gz XIGSLVIYSSSYNA-UHFFFAOYSA-N -1 0 195.174 0.754 50 0 in-vitro ACAARM COC(=O)c1ccc2nnn([O-])c2c1 3887634 168132488 /nfs/dbraw/zinc/13/24/88/168132488.db2.gz OJPXUYCYQVRBHG-UHFFFAOYSA-N -1 0 193.162 0.455 50 0 in-vitro ACAARM COC(=O)c1ccc(O)c(C(=O)[O-])c1 14443334 168132527 /nfs/dbraw/zinc/13/25/27/168132527.db2.gz LIQLYTSJSBMCAH-UHFFFAOYSA-N -1 0 196.158 0.877 50 0 ACAARM COC(=O)c1cccnc1C(=O)[O-] 1872970 168133413 /nfs/dbraw/zinc/13/34/13/168133413.db2.gz PRENKBUQKMUCHQ-UHFFFAOYSA-N -1 0 181.147 0.566 50 0 biogenic,in-vitro ACAARM COC(=O)c1ccn(CCC(=O)[O-])n1 12397033 168133537 /nfs/dbraw/zinc/13/35/37/168133537.db2.gz RDBOZLSAFJLANE-UHFFFAOYSA-N 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168135587 /nfs/dbraw/zinc/13/55/87/168135587.db2.gz GTCDOGAERTYZBT-UHFFFAOYSA-N -1 0 181.147 0.566 50 0 in-vitro ACAARM COC(=O)c1cnn(CCC(=O)[O-])c1 12396561 168135635 /nfs/dbraw/zinc/13/56/35/168135635.db2.gz SENZCXFSSJRDPT-UHFFFAOYSA-N -1 0 198.178 0.144 50 0 ACAARM COC(=O)c1ccoc1C(=O)[O-] 59623567 168136183 /nfs/dbraw/zinc/13/61/83/168136183.db2.gz WULAGCQNPNLHMZ-UHFFFAOYSA-N -1 0 170.120 0.764 50 0 ACAARM COC(=O)c1ccncc1C(=O)[O-] 93303 168136225 /nfs/dbraw/zinc/13/62/25/168136225.db2.gz QLOYEIURVSRKOV-UHFFFAOYSA-N -1 0 181.147 0.566 50 0 in-vitro ACAARM COC(=O)c1cnn([C@H](C)C(=O)[O-])c1 20314353 168136395 /nfs/dbraw/zinc/13/63/95/168136395.db2.gz MUJQGKGGEBRBOD-RXMQYKEDSA-N -1 0 198.178 0.315 50 0 ACAARM COC(=O)c1ncc([O-])cc1F 144536642 168136922 /nfs/dbraw/zinc/13/69/22/168136922.db2.gz SYXBJKVPEHXUEI-UHFFFAOYSA-N -1 0 171.127 0.713 50 0 in-vitro ACAARM COC(=O)c1coc(C(=O)[O-])c1 95348386 168137178 /nfs/dbraw/zinc/13/71/78/168137178.db2.gz PZYXXQCGMMNAFE-UHFFFAOYSA-N -1 0 170.120 0.764 50 0 in-vitro ACAARM COC(=O)c1ncoc1CCC(=O)[O-] 238365943 168137283 /nfs/dbraw/zinc/13/72/83/168137283.db2.gz NCCOWKVRSZTZNY-UHFFFAOYSA-N -1 0 199.162 0.478 50 0 ACAARM COC(=O)c1nnc(Cl)[n-]1 42384036 168137350 /nfs/dbraw/zinc/13/73/50/168137350.db2.gz NDZVUEAMBRJIIJ-UHFFFAOYSA-N -1 0 161.548 0.245 50 0 in-vitro ACAARM COC(=O)c1ncccc1C(=O)[O-] 93300 168137455 /nfs/dbraw/zinc/13/74/55/168137455.db2.gz OSSIORZYXTUXBL-UHFFFAOYSA-N -1 0 181.147 0.566 50 0 biogenic,in-vitro ACAARM COC(=O)c1[n-]c(=O)ncc1Cl 26441075 168137710 /nfs/dbraw/zinc/13/77/10/168137710.db2.gz ATBCOWHAVCMDEN-UHFFFAOYSA-N -1 0 188.570 0.622 50 0 ACAARM COC(=O)c1cocc1C(=O)[O-] 39437713 168137833 /nfs/dbraw/zinc/13/78/33/168137833.db2.gz LWUGISMNFCGOIY-UHFFFAOYSA-N -1 0 170.120 0.764 50 0 in-vitro ACAARM COC(=O)c1nc(C(=O)[O-])co1 75852422 168137865 /nfs/dbraw/zinc/13/78/65/168137865.db2.gz NZZZNPZAFJRZTK-UHFFFAOYSA-N -1 0 171.108 0.159 50 0 ACAARM COC(=O)c1nsnc1C(=O)[O-] 78210633 168139450 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COC1(OC)CC(C(=O)[O-])C1 39066897 168144257 /nfs/dbraw/zinc/14/42/57/168144257.db2.gz FUBIHPWDLJCHSB-UHFFFAOYSA-N -1 0 160.169 0.470 50 0 in-vitro ACAARM COC12CCC(C(=O)[O-])(CC1)C(=O)C2 39281990 168144374 /nfs/dbraw/zinc/14/43/74/168144374.db2.gz PPMABBAXEJXFKM-UHFFFAOYSA-N -1 0 198.218 0.989 50 0 ACAARM COC1CC(C(=O)[O-])C1 20446499 168145280 /nfs/dbraw/zinc/14/52/80/168145280.db2.gz PRADZEMZRCCINO-UHFFFAOYSA-N -1 0 130.143 0.496 50 0 ACAARM COCC(=O)[N-]OCc1ccccc1 39984970 168149297 /nfs/dbraw/zinc/14/92/97/168149297.db2.gz ZOFLIASHTVZXPR-UHFFFAOYSA-N -1 0 195.218 0.881 50 0 ACAARM COCC(F)(F)C(=O)[O-] 72194432 168149940 /nfs/dbraw/zinc/14/99/40/168149940.db2.gz WFSAUHIICKJXSV-UHFFFAOYSA-N -1 0 140.085 0.353 50 0 ACAARM COCC1(C(=O)[O-])CCC1 21953279 168150042 /nfs/dbraw/zinc/15/00/42/168150042.db2.gz RCYWGWYQQBABKC-UHFFFAOYSA-N -1 0 144.170 0.888 50 0 in-vitro ACAARM COCC(C)(C)C(=O)[O-] 19093215 168150656 /nfs/dbraw/zinc/15/06/56/168150656.db2.gz FLFLSQGRBROAPA-UHFFFAOYSA-N -1 0 132.159 0.744 50 0 in-vitro ACAARM COCC1(C(=O)[O-])CC1 19093047 168150693 /nfs/dbraw/zinc/15/06/93/168150693.db2.gz KXQMCHQUKZMCFQ-UHFFFAOYSA-N -1 0 130.143 0.498 50 0 in-vitro ACAARM COCC1(C(=O)[O-])CCOCC1 62498584 168150694 /nfs/dbraw/zinc/15/06/94/168150694.db2.gz HFIXVNNCONWPOR-UHFFFAOYSA-N -1 0 174.196 0.514 50 0 ACAARM COCCCC(=O)[O-] 5997802 168152125 /nfs/dbraw/zinc/15/21/25/168152125.db2.gz VRRCYIFZBSJBAT-UHFFFAOYSA-N -1 0 118.132 0.498 50 0 in-vitro ACAARM COCCC1(C(=O)[O-])CC1 82164192 168152485 /nfs/dbraw/zinc/15/24/85/168152485.db2.gz IJPWKHUTMBLTJD-UHFFFAOYSA-N -1 0 144.170 0.888 50 0 in-vitro ACAARM COCCC(=O)[O-] 2584375 168152563 /nfs/dbraw/zinc/15/25/63/168152563.db2.gz YSIKHBWUBSFBRZ-UHFFFAOYSA-N -1 0 104.105 0.108 50 0 ACAARM COCCCCC(=O)[O-] 5606218 168152876 /nfs/dbraw/zinc/15/28/76/168152876.db2.gz FECCQKBXUJUGSF-UHFFFAOYSA-N -1 0 132.159 0.888 50 0 in-vitro ACAARM COCCCNC(=O)CCC(=O)[O-] 8025069 168154271 /nfs/dbraw/zinc/15/42/71/168154271.db2.gz UXOIXUFGPJNQNR-UHFFFAOYSA-N 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CHCIKHFNCFAWBI-UHFFFAOYSA-N -1 0 197.194 0.233 50 0 ACAARM COCCOCCCC(=O)[O-] 19486271 168169510 /nfs/dbraw/zinc/16/95/10/168169510.db2.gz KAPBHHXFLZBNTF-UHFFFAOYSA-N -1 0 162.185 0.514 50 0 in-vitro ACAARM COCCOCCOCCC(=O)[O-] 83254027 168169527 /nfs/dbraw/zinc/16/95/27/168169527.db2.gz HFCYTEWOPOCEBG-UHFFFAOYSA-N -1 0 192.211 0.141 50 0 in-vitro ACAARM COCCNc1ncccc1C(=O)[O-] 4216371 168169604 /nfs/dbraw/zinc/16/96/04/168169604.db2.gz VTHFDVOFWPIYPB-UHFFFAOYSA-N -1 0 196.206 0.838 50 0 ACAARM COCCOCCC(=O)[O-] 19479528 168169874 /nfs/dbraw/zinc/16/98/74/168169874.db2.gz KWMXBFIAGYXCCC-UHFFFAOYSA-N -1 0 148.158 0.124 50 0 in-vitro ACAARM COCCOC(=O)CCC(=O)[O-] 1687977 168169967 /nfs/dbraw/zinc/16/99/67/168169967.db2.gz CKCOHXVHUGFEHI-UHFFFAOYSA-N -1 0 176.168 0.041 50 0 ACAARM COCCOc1cnccc1C(=O)[O-] 126706547 168170846 /nfs/dbraw/zinc/17/08/46/168170846.db2.gz GQBVHEPOTUXFBN-UHFFFAOYSA-N -1 0 197.190 0.805 50 0 ACAARM COCCOc1cc(C(=O)[O-])ncn1 98214113 168171058 /nfs/dbraw/zinc/17/10/58/168171058.db2.gz GXXHHMLVOAWDOM-UHFFFAOYSA-N -1 0 198.178 0.200 50 0 ACAARM COCCO[C@H](C)C(=O)[O-] 19431294 168171274 /nfs/dbraw/zinc/17/12/74/168171274.db2.gz JIXHYWCLUOGIMM-RXMQYKEDSA-N -1 0 148.158 0.123 50 0 in-man ACAARM COCCOc1cccc(C(=O)[O-])n1 51041552 168171358 /nfs/dbraw/zinc/17/13/58/168171358.db2.gz KTUMITXLYQLVFN-UHFFFAOYSA-N -1 0 197.190 0.805 50 0 in-vitro ACAARM COCCSCC(=O)[O-] 12480284 168171376 /nfs/dbraw/zinc/17/13/76/168171376.db2.gz HYHUSCQKLIRJRS-UHFFFAOYSA-N -1 0 150.199 0.451 50 0 in-vitro ACAARM COCCOc1nccnc1C(=O)[O-] 54553145 168171428 /nfs/dbraw/zinc/17/14/28/168171428.db2.gz NSPIYXMTLICLMZ-UHFFFAOYSA-N -1 0 198.178 0.200 50 0 ACAARM COCCOc1ccc(C(=O)[O-])cn1 19388440 168171453 /nfs/dbraw/zinc/17/14/53/168171453.db2.gz WZTUGPZSOYQWBL-UHFFFAOYSA-N -1 0 197.190 0.805 50 0 in-vitro ACAARM COCCOc1ccc(C(=O)[O-])nc1 83823389 168171460 /nfs/dbraw/zinc/17/14/60/168171460.db2.gz MOWNROZTCWULAF-UHFFFAOYSA-N -1 0 197.190 0.805 50 0 ACAARM COCCOc1ccnc(C(=O)[O-])c1 36896286 168171467 /nfs/dbraw/zinc/17/14/67/168171467.db2.gz BUWSSTOZAPMMKX-UHFFFAOYSA-N -1 0 197.190 0.805 50 0 ACAARM COCCOc1cccnc1C(=O)[O-] 42393992 168171535 /nfs/dbraw/zinc/17/15/35/168171535.db2.gz PWLOFEDIFBTCBH-UHFFFAOYSA-N -1 0 197.190 0.805 50 0 ACAARM COCCOc1cc(C(=O)[O-])ccn1 19813024 168171543 /nfs/dbraw/zinc/17/15/43/168171543.db2.gz VGBPUMOJCXEQQV-UHFFFAOYSA-N -1 0 197.190 0.805 50 0 in-vitro ACAARM COCCOc1ccncc1C(=O)[O-] 85652907 168171675 /nfs/dbraw/zinc/17/16/75/168171675.db2.gz GLDWWHTVYJQDAE-UHFFFAOYSA-N -1 0 197.190 0.805 50 0 ACAARM COCCO[C@@H](C)C(=O)[O-] 19431292 168172011 /nfs/dbraw/zinc/17/20/11/168172011.db2.gz JIXHYWCLUOGIMM-YFKPBYRVSA-N -1 0 148.158 0.123 50 0 in-man ACAARM COCCOc1ncccc1C(=O)[O-] 19406012 168172048 /nfs/dbraw/zinc/17/20/48/168172048.db2.gz FGLDUXYEVPKHOF-UHFFFAOYSA-N -1 0 197.190 0.805 50 0 in-vitro ACAARM COCCOc1nccc(C(=O)[O-])n1 231956115 168172163 /nfs/dbraw/zinc/17/21/63/168172163.db2.gz UTOCWNMIFSEQSW-UHFFFAOYSA-N -1 0 198.178 0.200 50 0 ACAARM COCCOc1cncc(C(=O)[O-])c1 82644066 168172167 /nfs/dbraw/zinc/17/21/67/168172167.db2.gz XMAJPEYOVOZTFG-UHFFFAOYSA-N -1 0 197.190 0.805 50 0 in-vitro ACAARM COCCOc1ncc(C(=O)[O-])cn1 85652940 168172217 /nfs/dbraw/zinc/17/22/17/168172217.db2.gz SSDDJOKUMZASGW-UHFFFAOYSA-N -1 0 198.178 0.200 50 0 ACAARM COCCOc1ccnc(C(=O)[O-])n1 255187911 168172288 /nfs/dbraw/zinc/17/22/88/168172288.db2.gz HOIIWCJQDZUWTN-UHFFFAOYSA-N -1 0 198.178 0.200 50 0 ACAARM COCC[C@H](C)C(=O)[O-] 34319315 168173057 /nfs/dbraw/zinc/17/30/57/168173057.db2.gz AJZOYSGAEPJFKH-YFKPBYRVSA-N -1 0 132.159 0.744 50 0 in-vitro ACAARM COCC[C@@H](C)C(=O)[O-] 34319316 168173840 /nfs/dbraw/zinc/17/38/40/168173840.db2.gz AJZOYSGAEPJFKH-RXMQYKEDSA-N -1 0 132.159 0.744 50 0 in-vitro ACAARM COCCc1nc(C(=O)[O-])co1 53732417 168174571 /nfs/dbraw/zinc/17/45/71/168174571.db2.gz OACBFPDZDYZRSJ-UHFFFAOYSA-N -1 0 171.152 0.562 50 0 ACAARM COCCn1c(C(=O)[O-])cccc1=O 98214071 168176040 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/nfs/dbraw/zinc/22/87/07/168228707.db2.gz HFUFXZZOXPAYBL-UHFFFAOYSA-N -1 0 195.174 0.492 50 0 ACAARM COc1cc(C(=O)[O-])cc(OC)c1N 2580750 168228710 /nfs/dbraw/zinc/22/87/10/168228710.db2.gz LVDQOCGPVJLBKQ-UHFFFAOYSA-N -1 0 197.190 0.984 50 0 ACAARM COc1cc(C(=O)[O-])nc(OC)n1 154358 168228717 /nfs/dbraw/zinc/22/87/17/168228717.db2.gz APCAETLUMQRTDK-UHFFFAOYSA-N -1 0 184.151 0.192 50 0 in-vitro ACAARM COc1cc(C(=O)[O-])n(C)n1 39057902 168228755 /nfs/dbraw/zinc/22/87/55/168228755.db2.gz SFSQKEJNNYYLKZ-UHFFFAOYSA-N -1 0 156.141 0.127 50 0 in-vitro ACAARM COc1cc(C(=O)[O-])cnc1OC 35270559 168228839 /nfs/dbraw/zinc/22/88/39/168228839.db2.gz DVPUSKADCOGLKP-UHFFFAOYSA-N -1 0 183.163 0.797 50 0 in-vitro ACAARM COc1cc(C(=O)[O-])c(OC)nn1 154088 168228932 /nfs/dbraw/zinc/22/89/32/168228932.db2.gz ONEYDHWMGJRWEV-UHFFFAOYSA-N -1 0 184.151 0.192 50 0 in-vitro ACAARM COc1cc(C(=O)[O-])c[nH]c1=O 35270571 168229021 /nfs/dbraw/zinc/22/90/21/168229021.db2.gz ZITCWCFJHLJFOA-UHFFFAOYSA-N -1 0 169.136 0.082 50 0 in-vitro ACAARM COc1cc(C(=O)[O-])cnn1 82842870 168229032 /nfs/dbraw/zinc/22/90/32/168229032.db2.gz ACWLCPFWPSECST-UHFFFAOYSA-N -1 0 154.125 0.183 50 0 in-vitro ACAARM COc1cc(C(=O)[O-])nn1C 34421730 168229040 /nfs/dbraw/zinc/22/90/40/168229040.db2.gz SXCXVIBZRADHQB-UHFFFAOYSA-N -1 0 156.141 0.127 50 0 in-vitro ACAARM COc1cc(C(=O)[O-])nc(Cl)n1 4558363 168229064 /nfs/dbraw/zinc/22/90/64/168229064.db2.gz UIUZAPSUOBAVAS-UHFFFAOYSA-N -1 0 188.570 0.837 50 0 ACAARM COc1cc(C(=O)[O-])cc(N)c1OC 62350560 168229277 /nfs/dbraw/zinc/22/92/77/168229277.db2.gz HEPJDTPDDWAKEV-UHFFFAOYSA-N -1 0 197.190 0.984 50 0 in-vitro ACAARM COc1cc(C(=O)[O-])c(F)cn1 15684447 168229290 /nfs/dbraw/zinc/22/92/90/168229290.db2.gz CKSDXJOTYUMLJF-UHFFFAOYSA-N -1 0 171.127 0.928 50 0 in-vitro ACAARM COc1cc(C(=O)[O-])on1 1567451 168229317 /nfs/dbraw/zinc/22/93/17/168229317.db2.gz WMMGHBYADJNEOC-UHFFFAOYSA-N -1 0 143.098 0.381 50 0 in-vitro ACAARM COc1cc(C(=O)[O-])cc(OC)n1 1670053 168229378 /nfs/dbraw/zinc/22/93/78/168229378.db2.gz BLBZPNCBYHYDDP-UHFFFAOYSA-N -1 0 183.163 0.797 50 0 in-vitro ACAARM COc1cc(C(=O)[O-])c(N)cn1 2525010 168229396 /nfs/dbraw/zinc/22/93/96/168229396.db2.gz BFYPMZJYCXUXFW-UHFFFAOYSA-N -1 0 168.152 0.371 50 0 in-vitro ACAARM COc1cc(C(=O)[O-])ncn1 3200431 168229417 /nfs/dbraw/zinc/22/94/17/168229417.db2.gz GOLLRPFWZLSHBL-UHFFFAOYSA-N -1 0 154.125 0.183 50 0 in-vitro ACAARM COc1cc(C(=O)[O-])cc(N)c1O 78496449 168229466 /nfs/dbraw/zinc/22/94/66/168229466.db2.gz YBLOPJCGAMGGRY-UHFFFAOYSA-N -1 0 183.163 0.681 50 0 ACAARM COc1cc(C(=O)[O-])ccc1NN 83255460 168229522 /nfs/dbraw/zinc/22/95/22/168229522.db2.gz PYJRCAYPLLRVPA-UHFFFAOYSA-N -1 0 182.179 0.679 50 0 ACAARM COc1cc(C(=O)[O-])c(N)cc1O 34750522 168229546 /nfs/dbraw/zinc/22/95/46/168229546.db2.gz IEVFOUHGGVWJJD-UHFFFAOYSA-N -1 0 183.163 0.681 50 0 ACAARM COc1cc(C(=O)[O-])ccc1CO 58826965 168229589 /nfs/dbraw/zinc/22/95/89/168229589.db2.gz BVTRLERJUCFVNY-UHFFFAOYSA-N -1 0 182.175 0.886 50 0 in-vitro ACAARM COc1cc(C(=O)[O-])n[nH]1 72190642 168229627 /nfs/dbraw/zinc/22/96/27/168229627.db2.gz AGPOKZYHRLRMCH-UHFFFAOYSA-N -1 0 142.114 0.117 50 0 in-vitro ACAARM COc1cc(C)nc(CC(=O)[O-])n1 107128652 168231933 /nfs/dbraw/zinc/23/19/33/168231933.db2.gz XZZPQFHAFWQLGV-UHFFFAOYSA-N -1 0 182.179 0.421 50 0 ACAARM COc1cc(C=O)cc(C(=O)[O-])c1O 2566091 168232482 /nfs/dbraw/zinc/23/24/82/168232482.db2.gz YFDQSVBNFNFXGF-UHFFFAOYSA-N -1 0 196.158 0.912 50 0 in-vitro ACAARM COc1cc(CC(=O)[O-])ccn1 35570000 168233072 /nfs/dbraw/zinc/23/30/72/168233072.db2.gz TYKCMUMGTIJEMN-UHFFFAOYSA-N -1 0 167.164 0.717 50 0 in-vitro ACAARM COc1cc(CCC(=O)[O-])on1 810178 168233142 /nfs/dbraw/zinc/23/31/42/168233142.db2.gz XWBIAAGRBWFOCT-UHFFFAOYSA-N -1 0 171.152 0.700 50 0 in-vitro ACAARM COc1cc(CO)ccc1C(=O)[O-] 95883979 168234254 /nfs/dbraw/zinc/23/42/54/168234254.db2.gz CCGBZHBLBWASBY-UHFFFAOYSA-N -1 0 182.175 0.886 50 0 in-vitro ACAARM COc1cc(N)c(C(=O)[O-])cn1 95635282 168235173 /nfs/dbraw/zinc/23/51/73/168235173.db2.gz JJPXZQDQKRYINL-UHFFFAOYSA-N -1 0 168.152 0.371 50 0 in-vitro ACAARM COc1cc(N)cc(C(=O)[O-])c1 12956791 168235366 /nfs/dbraw/zinc/23/53/66/168235366.db2.gz DBEMTZANGFGKMX-UHFFFAOYSA-N -1 0 167.164 0.976 50 0 in-vitro ACAARM COc1cc(N)c(C(=O)[O-])cc1O 13350973 168235600 /nfs/dbraw/zinc/23/56/00/168235600.db2.gz UDLWJRJHSHVPGS-UHFFFAOYSA-N -1 0 183.163 0.681 50 0 in-vitro ACAARM COc1cc(N)c(C(=O)[O-])cc1OC 154784 168235607 /nfs/dbraw/zinc/23/56/07/168235607.db2.gz HJVAVGOPTDJYOJ-UHFFFAOYSA-N -1 0 197.190 0.984 50 0 biogenic,in-vitro ACAARM COc1cc(N)c(C(=O)[O-])c(OC)c1 21994738 168235877 /nfs/dbraw/zinc/23/58/77/168235877.db2.gz HZBQKANLOSWJLU-UHFFFAOYSA-N -1 0 197.190 0.984 50 0 ACAARM COc1cc(N)ccc1C(=O)[O-] 160662 168236724 /nfs/dbraw/zinc/23/67/24/168236724.db2.gz OLJXRTRRJSMURJ-UHFFFAOYSA-N -1 0 167.164 0.976 50 0 in-vitro ACAARM COc1cc(N)cc(C(=O)[O-])c1OC 57339923 168236833 /nfs/dbraw/zinc/23/68/33/168236833.db2.gz OTPAKSUZQLTXRB-UHFFFAOYSA-N -1 0 197.190 0.984 50 0 ACAARM COc1cc(=O)c(OC)n[n-]1 95616386 168237077 /nfs/dbraw/zinc/23/70/77/168237077.db2.gz OPLWHAPNMJIUSQ-UHFFFAOYSA-N -1 0 156.141 0.199 50 0 in-vitro ACAARM COc1cc(OC)c(C(=O)[O-])cc1N 39084454 168238673 /nfs/dbraw/zinc/23/86/73/168238673.db2.gz NLPCBEKYYRAMKY-UHFFFAOYSA-N -1 0 197.190 0.984 50 0 ACAARM COc1cc([C@H](O)C(=O)[O-])ccc1O 155973 168238909 /nfs/dbraw/zinc/23/89/09/168238909.db2.gz CGQCWMIAEPEHNQ-QMMMGPOBSA-N -1 0 198.174 0.519 50 0 aggregator,endogenous,in-man ACAARM COc1cc(OC)nc(C(=O)[O-])n1 1502939 168239206 /nfs/dbraw/zinc/23/92/06/168239206.db2.gz PRXXMEMJCXTHTP-UHFFFAOYSA-N -1 0 184.151 0.192 50 0 in-vitro ACAARM COc1cc(OC)c(C(=O)[O-])cn1 83275191 168239643 /nfs/dbraw/zinc/23/96/43/168239643.db2.gz FNJNUSNQSRUIOZ-UHFFFAOYSA-N -1 0 183.163 0.797 50 0 ACAARM COc1cc(OC)c(N)c(C(=O)[O-])c1 37475572 168239657 /nfs/dbraw/zinc/23/96/57/168239657.db2.gz OACFQDBLYWKDMK-UHFFFAOYSA-N -1 0 197.190 0.984 50 0 in-vitro ACAARM COc1cc([C@@H](O)C(=O)[O-])ccc1O 155974 168239695 /nfs/dbraw/zinc/23/96/95/168239695.db2.gz CGQCWMIAEPEHNQ-MRVPVSSYSA-N -1 0 198.174 0.519 50 0 aggregator,endogenous,in-vitro ACAARM COc1cc2nc[nH]c2nc1C(=O)[O-] 253407403 168241948 /nfs/dbraw/zinc/24/19/48/168241948.db2.gz WIXPTIALABSUDS-UHFFFAOYSA-N -1 0 193.162 0.665 50 0 ACAARM COc1ccc(-c2n[nH]c(=O)[n-]2)cc1 172706 168242719 /nfs/dbraw/zinc/24/27/19/168242719.db2.gz DRDAFSWEKMYWPK-UHFFFAOYSA-N -1 0 191.190 0.774 50 0 ACAARM COc1cc[nH]c(=O)c1C(=O)[O-] 13526051 168243135 /nfs/dbraw/zinc/24/31/35/168243135.db2.gz BERLCVCBOXAQDJ-UHFFFAOYSA-N -1 0 169.136 0.082 50 0 ACAARM COc1cc2n[nH]nc2cc1C(=O)[O-] 31349984 168243496 /nfs/dbraw/zinc/24/34/96/168243496.db2.gz GILWQWDMFSVMCL-UHFFFAOYSA-N -1 0 193.162 0.665 50 0 in-vitro ACAARM COc1ccc(C(=O)C(=O)[O-])cc1 5359001 168244864 /nfs/dbraw/zinc/24/48/64/168244864.db2.gz IDTFANFXLFNLMC-UHFFFAOYSA-N -1 0 180.159 0.963 50 0 in-vitro ACAARM COc1ccc(C(N)=O)cc1C(=O)[O-] 39426540 168245750 /nfs/dbraw/zinc/24/57/50/168245750.db2.gz YODFKNSUHOLONI-UHFFFAOYSA-N -1 0 195.174 0.492 50 0 ACAARM COc1ccc(C(=O)[O-])c(NN)c1 96570072 168245848 /nfs/dbraw/zinc/24/58/48/168245848.db2.gz LROZHGNPZCOCGT-UHFFFAOYSA-N -1 0 182.179 0.679 50 0 in-vitro ACAARM COc1ccc(C(=O)[O-])c(N)c1OC 36404812 168245855 /nfs/dbraw/zinc/24/58/55/168245855.db2.gz MCVCQDNCAFEFCF-UHFFFAOYSA-N -1 0 197.190 0.984 50 0 in-vitro ACAARM COc1ccc(C(=O)[O-])cc1N 157182 168246185 /nfs/dbraw/zinc/24/61/85/168246185.db2.gz FDGAEAYZQQCBRN-UHFFFAOYSA-N -1 0 167.164 0.976 50 0 ACAARM COc1ccc(C(=O)[O-])cn1 3880836 168246196 /nfs/dbraw/zinc/24/61/96/168246196.db2.gz NVDJVEQITUWZDT-UHFFFAOYSA-N -1 0 153.137 0.788 50 0 in-man ACAARM COc1ccc(C(=O)[O-])nc1OC 35270391 168246284 /nfs/dbraw/zinc/24/62/84/168246284.db2.gz KUYQYZCJTXNORX-UHFFFAOYSA-N -1 0 183.163 0.797 50 0 in-vitro ACAARM COc1ccc(C(=O)[O-])c(N)c1 1604577 168246294 /nfs/dbraw/zinc/24/62/94/168246294.db2.gz HHNWXQCVWVVVQZ-UHFFFAOYSA-N -1 0 167.164 0.976 50 0 in-vitro ACAARM COc1ccc(C(=O)[O-])c(F)n1 139823524 168246339 /nfs/dbraw/zinc/24/63/39/168246339.db2.gz GFWTZHJCJCPAQV-UHFFFAOYSA-N -1 0 171.127 0.928 50 0 in-vitro ACAARM COc1ccc(C(=O)[O-])c(OC)n1 389808 168246342 /nfs/dbraw/zinc/24/63/42/168246342.db2.gz SDJQZCSCHUIITF-UHFFFAOYSA-N -1 0 183.163 0.797 50 0 in-vitro ACAARM COc1ccc(C(=O)[O-])nn1 20357822 168246353 /nfs/dbraw/zinc/24/63/53/168246353.db2.gz SMBBNQVBFDIQMJ-UHFFFAOYSA-N -1 0 154.125 0.183 50 0 in-vitro ACAARM COc1ccc(C(=O)[O-])nc1 14628860 168246569 /nfs/dbraw/zinc/24/65/69/168246569.db2.gz YPKUGKJFOOZLHN-UHFFFAOYSA-N -1 0 153.137 0.788 50 0 in-vitro ACAARM COc1ccc(C(=O)[O-])o1 253676 168246702 /nfs/dbraw/zinc/24/67/02/168246702.db2.gz YKFIGGAALSZSJV-UHFFFAOYSA-N -1 0 142.110 0.986 50 0 in-vitro ACAARM COc1ccc(C=O)c(C(=O)[O-])c1O 39289897 168247580 /nfs/dbraw/zinc/24/75/80/168247580.db2.gz QUVZZWRSELJNTJ-UHFFFAOYSA-N -1 0 196.158 0.912 50 0 ACAARM COc1ccc(CC(=O)[O-])cc1N 61052161 168249213 /nfs/dbraw/zinc/24/92/13/168249213.db2.gz PFRXANWOMDQZHR-UHFFFAOYSA-N -1 0 181.191 0.905 50 0 ACAARM COc1ccc(CC(=O)[O-])nc1 83270151 168249346 /nfs/dbraw/zinc/24/93/46/168249346.db2.gz LGEKFLLRSSKDBY-UHFFFAOYSA-N -1 0 167.164 0.717 50 0 in-vitro ACAARM COc1ccc(CC(=O)[O-])cn1 20445441 168249948 /nfs/dbraw/zinc/24/99/48/168249948.db2.gz UTQOMFXXEDWGIQ-UHFFFAOYSA-N -1 0 167.164 0.717 50 0 in-vitro ACAARM COc1ccc(CC(=O)C(=O)[O-])cc1 2379980 168250122 /nfs/dbraw/zinc/25/01/22/168250122.db2.gz AOPNPZIOVIPWMF-UHFFFAOYSA-N -1 0 194.186 0.891 50 0 ACAARM COc1ccc(C[C@H](O)C(=O)[O-])cc1 14455510 168250760 /nfs/dbraw/zinc/25/07/60/168250760.db2.gz GEDLJGYFEOYKEG-VIFPVBQESA-N -1 0 196.202 0.683 50 0 endogenous,in-man ACAARM COc1ccc(C[C@@H](O)C(=O)[O-])cc1 14455509 168250998 /nfs/dbraw/zinc/25/09/98/168250998.db2.gz GEDLJGYFEOYKEG-SECBINFHSA-N -1 0 196.202 0.683 50 0 endogenous,in-man ACAARM COc1ccc(F)c(C(=O)[O-])n1 66323386 168253101 /nfs/dbraw/zinc/25/31/01/168253101.db2.gz AXSBPWGUSHDMMC-UHFFFAOYSA-N -1 0 171.127 0.928 50 0 in-vitro ACAARM COc1ccc(N)c(C(=O)[O-])n1 32149902 168254266 /nfs/dbraw/zinc/25/42/66/168254266.db2.gz DDAPSAVXCBGGBC-UHFFFAOYSA-N -1 0 168.152 0.371 50 0 ACAARM COc1ccc(N)cc1C(=O)[O-] 9239600 168254324 /nfs/dbraw/zinc/25/43/24/168254324.db2.gz LWWPSEIFAKNPKQ-UHFFFAOYSA-N -1 0 167.164 0.976 50 0 in-vitro ACAARM COc1ccc(N)c(C(=O)[O-])c1 1715572 168254366 /nfs/dbraw/zinc/25/43/66/168254366.db2.gz UMKSAURFQFUULT-UHFFFAOYSA-N -1 0 167.164 0.976 50 0 in-vitro ACAARM COc1ccc(NC(=O)C(=O)[O-])cc1 4206454 168254418 /nfs/dbraw/zinc/25/44/18/168254418.db2.gz OHBNHGKGBOYRSB-UHFFFAOYSA-N -1 0 195.174 0.718 50 0 in-vitro ACAARM COc1ccc(S(=O)(=O)[O-])cc1 2567234 168255925 /nfs/dbraw/zinc/25/59/25/168255925.db2.gz IWYVYUZADLIDEY-UHFFFAOYSA-N -1 0 188.204 0.942 50 0 in-vitro ACAARM COc1ccc([C@@H](O)C(=O)[O-])cc1O 395648 168257610 /nfs/dbraw/zinc/25/76/10/168257610.db2.gz PXMUSCHKJYFZFD-MRVPVSSYSA-N -1 0 198.174 0.519 50 0 biogenic,in-man ACAARM COc1ccc([C@@H](O)C(=O)[O-])cc1 409303 168257749 /nfs/dbraw/zinc/25/77/49/168257749.db2.gz ITECRQOOEQWFPE-MRVPVSSYSA-N -1 0 182.175 0.813 50 0 in-vitro ACAARM COc1ccc([C@H](O)C(=O)[O-])cc1 409302 168259314 /nfs/dbraw/zinc/25/93/14/168259314.db2.gz ITECRQOOEQWFPE-QMMMGPOBSA-N -1 0 182.175 0.813 50 0 in-vitro ACAARM COc1ccc([C@H](O)C(=O)[O-])cc1O 395647 168260128 /nfs/dbraw/zinc/26/01/28/168260128.db2.gz PXMUSCHKJYFZFD-QMMMGPOBSA-N -1 0 198.174 0.519 50 0 biogenic,in-vitro ACAARM COc1ccc2nc(C(=O)[O-])cn2n1 38950698 168265829 /nfs/dbraw/zinc/26/58/29/168265829.db2.gz FUDZICOSKNAQFR-UHFFFAOYSA-N -1 0 193.162 0.436 50 0 ACAARM COc1cccc(-c2n[nH]c(=O)[n-]2)c1 6556109 168266693 /nfs/dbraw/zinc/26/66/93/168266693.db2.gz MJGHUHSYUNRAED-UHFFFAOYSA-N -1 0 191.190 0.774 50 0 ACAARM COc1cccc(CC(=O)C(=O)[O-])c1 1560152 168268037 /nfs/dbraw/zinc/26/80/37/168268037.db2.gz QRICSZPYENRNSS-UHFFFAOYSA-N -1 0 194.186 0.891 50 0 in-vitro ACAARM COc1cccc(C(=O)[O-])n1 3880837 168268253 /nfs/dbraw/zinc/26/82/53/168268253.db2.gz KSWBODXXZITTPO-UHFFFAOYSA-N -1 0 153.137 0.788 50 0 in-vitro ACAARM COc1cccc(C(=O)C(=O)[O-])c1 39254540 168268291 /nfs/dbraw/zinc/26/82/91/168268291.db2.gz CGXXIWFTHWCOPO-UHFFFAOYSA-N -1 0 180.159 0.963 50 0 in-vitro ACAARM COc1cccc(CC(=O)[O-])n1 35569306 168268336 /nfs/dbraw/zinc/26/83/36/168268336.db2.gz HDYPXYSHJPMMPI-UHFFFAOYSA-N -1 0 167.164 0.717 50 0 in-vitro ACAARM COc1cccc(C(=O)[O-])c1N 389612 168268441 /nfs/dbraw/zinc/26/84/41/168268441.db2.gz SXOPCLUOUFQBJV-UHFFFAOYSA-N -1 0 167.164 0.976 50 0 in-man ACAARM COc1cccc(N)c1C(=O)[O-] 153928 168269081 /nfs/dbraw/zinc/26/90/81/168269081.db2.gz DYZDIWNRWSNVPT-UHFFFAOYSA-N -1 0 167.164 0.976 50 0 ACAARM COc1cccc(C[C@H](O)C(=O)[O-])c1 32009329 168269159 /nfs/dbraw/zinc/26/91/59/168269159.db2.gz NYKBGDTVNFDPRC-VIFPVBQESA-N -1 0 196.202 0.683 50 0 ACAARM COc1cccc(C[C@@H](O)C(=O)[O-])c1 32009328 168269847 /nfs/dbraw/zinc/26/98/47/168269847.db2.gz NYKBGDTVNFDPRC-SECBINFHSA-N -1 0 196.202 0.683 50 0 ACAARM COc1cccc([C@@H](O)C(=O)[O-])c1 403030 168270748 /nfs/dbraw/zinc/27/07/48/168270748.db2.gz YTRUJRPALUALSN-MRVPVSSYSA-N -1 0 182.175 0.813 50 0 in-vitro ACAARM COc1cccc(S(=O)(=O)[O-])c1 34496509 168271444 /nfs/dbraw/zinc/27/14/44/168271444.db2.gz CDZWHCZLBLCDFR-UHFFFAOYSA-N -1 0 188.204 0.942 50 0 ACAARM COc1cccc([C@H](O)C(=O)[O-])c1 403029 168273174 /nfs/dbraw/zinc/27/31/74/168273174.db2.gz YTRUJRPALUALSN-QMMMGPOBSA-N -1 0 182.175 0.813 50 0 in-vitro ACAARM COc1cccnc1CC(=O)[O-] 35569305 168277744 /nfs/dbraw/zinc/27/77/44/168277744.db2.gz OPKXCVNZKVPQFE-UHFFFAOYSA-N -1 0 167.164 0.717 50 0 in-vitro ACAARM COc1ccnc(C(=O)[O-])n1 40448804 168278291 /nfs/dbraw/zinc/27/82/91/168278291.db2.gz SAJWBBTYRMBHDQ-UHFFFAOYSA-N -1 0 154.125 0.183 50 0 in-vitro ACAARM COc1cccn2c(C(=O)[O-])nnc12 238379404 168278387 /nfs/dbraw/zinc/27/83/87/168278387.db2.gz ZWLFFGORHNTWBG-UHFFFAOYSA-N -1 0 193.162 0.436 50 0 ACAARM COc1cccnc1C(=O)[O-] 36532843 168278389 /nfs/dbraw/zinc/27/83/89/168278389.db2.gz RJXVAGCQRMBMCI-UHFFFAOYSA-N -1 0 153.137 0.788 50 0 in-vitro ACAARM COc1cc[nH+]c(C(=O)[O-])c1[O-] 82401666 168278457 /nfs/dbraw/zinc/27/84/57/168278457.db2.gz OBHHCPRYWZKEIM-UHFFFAOYSA-N -1 0 169.136 0.494 50 0 ACAARM COc1ccnc(C(=O)[O-])c1 2456124 168278483 /nfs/dbraw/zinc/27/84/83/168278483.db2.gz UELRAKDBDJRXST-UHFFFAOYSA-N -1 0 153.137 0.788 50 0 ACAARM COc1ccccc1[C@H](O)C(=O)[O-] 403018 168278713 /nfs/dbraw/zinc/27/87/13/168278713.db2.gz HNYBRPOTLDAYRG-QMMMGPOBSA-N -1 0 182.175 0.813 50 0 ACAARM COc1ccnc(C(=O)[O-])c1N 95763895 168278775 /nfs/dbraw/zinc/27/87/75/168278775.db2.gz TXYTXTGLTHEDPC-UHFFFAOYSA-N -1 0 168.152 0.371 50 0 ACAARM COc1ccnc(F)c1C(=O)[O-] 44713438 168279139 /nfs/dbraw/zinc/27/91/39/168279139.db2.gz WHEHLONNPASLOU-UHFFFAOYSA-N -1 0 171.127 0.928 50 0 ACAARM COc1cnc(C(=O)[O-])c(N)c1 95764215 168279172 /nfs/dbraw/zinc/27/91/72/168279172.db2.gz QYEALFALWSJVIW-UHFFFAOYSA-N -1 0 168.152 0.371 50 0 ACAARM COc1cnc(C)nc1C(=O)[O-] 45793088 168279410 /nfs/dbraw/zinc/27/94/10/168279410.db2.gz RVOCKJRFXCSHJL-UHFFFAOYSA-N -1 0 168.152 0.492 50 0 in-vitro ACAARM COc1cnc(C(=O)[O-])o1 1383617 168279457 /nfs/dbraw/zinc/27/94/57/168279457.db2.gz URQPUUJFEKIRQP-UHFFFAOYSA-N -1 0 143.098 0.381 50 0 in-vitro ACAARM COc1ccnc(OC)c1C(=O)[O-] 40488475 168279614 /nfs/dbraw/zinc/27/96/14/168279614.db2.gz PFDYTDIXLXCQLK-UHFFFAOYSA-N -1 0 183.163 0.797 50 0 ACAARM COc1ccncc1C(=O)[O-] 14507811 168279835 /nfs/dbraw/zinc/27/98/35/168279835.db2.gz DXFMVOIWKXLAQF-UHFFFAOYSA-N -1 0 153.137 0.788 50 0 in-vitro ACAARM COc1ccoc1C(=O)[O-] 43214692 168280003 /nfs/dbraw/zinc/28/00/03/168280003.db2.gz WQGPESYUOIZORR-UHFFFAOYSA-N -1 0 142.110 0.986 50 0 ACAARM COc1cnc(C(=O)[O-])c(F)c1 91692830 168280054 /nfs/dbraw/zinc/28/00/54/168280054.db2.gz MMHJUFRNPHWXOP-UHFFFAOYSA-N -1 0 171.127 0.928 50 0 in-vitro ACAARM COc1cn(CC(=O)[O-])c(C)cc1=O 97695951 168280090 /nfs/dbraw/zinc/28/00/90/168280090.db2.gz BXSTTZSSJUWBRE-UHFFFAOYSA-N -1 0 197.190 0.250 50 0 ACAARM COc1cnc(C(=O)[O-])nc1 39057710 168280130 /nfs/dbraw/zinc/28/01/30/168280130.db2.gz WJCNQFLMFOMNJR-UHFFFAOYSA-N -1 0 154.125 0.183 50 0 in-vitro ACAARM COc1cn(C)c(C(=O)[O-])cc1=O 5943402 168280321 /nfs/dbraw/zinc/28/03/21/168280321.db2.gz SYCVGWMCLLOFIC-UHFFFAOYSA-N -1 0 183.163 0.092 50 0 ACAARM COc1cnc(C(=O)[O-])cn1 40448539 168280324 /nfs/dbraw/zinc/28/03/24/168280324.db2.gz YVGVOPNUEFTVQO-UHFFFAOYSA-N -1 0 154.125 0.183 50 0 in-vitro ACAARM COc1ccnc(CC(=O)[O-])c1 83270152 168280483 /nfs/dbraw/zinc/28/04/83/168280483.db2.gz OJOYZINHBJNSHE-UHFFFAOYSA-N -1 0 167.164 0.717 50 0 in-vitro ACAARM COc1cnc(SC)[n-]c1=O 4002982 168280899 /nfs/dbraw/zinc/28/08/99/168280899.db2.gz PCFMDDLVLHIRNK-UHFFFAOYSA-N -1 0 172.209 0.500 50 0 in-vitro ACAARM COc1cnc(F)c(CC(=O)[O-])c1 71791158 168280939 /nfs/dbraw/zinc/28/09/39/168280939.db2.gz RIHRQIJEDITWPD-UHFFFAOYSA-N -1 0 185.154 0.856 50 0 in-vitro ACAARM COc1coc(C(=O)[O-])c1OC 4342583 168281084 /nfs/dbraw/zinc/28/10/84/168281084.db2.gz ISUWROBNPKRAPG-UHFFFAOYSA-N -1 0 172.136 0.995 50 0 ACAARM COc1c[n-]n(C(C)(C)C)c(=O)c1=O 12381791 168281096 /nfs/dbraw/zinc/28/10/96/168281096.db2.gz IISYASUYSMVWOM-UHFFFAOYSA-N -1 0 198.222 0.713 50 0 ACAARM COc1cnccc1C(=O)[O-] 16698236 168281298 /nfs/dbraw/zinc/28/12/98/168281298.db2.gz BPFAUAVGNNFDID-UHFFFAOYSA-N -1 0 153.137 0.788 50 0 biogenic,in-vitro ACAARM COc1cnnc(C(=O)[O-])c1 84312435 168281363 /nfs/dbraw/zinc/28/13/63/168281363.db2.gz YOPNWBUWFQFLHQ-UHFFFAOYSA-N -1 0 154.125 0.183 50 0 ACAARM COc1coc(C(=O)[O-])cc1=O 16974888 168281582 /nfs/dbraw/zinc/28/15/82/168281582.db2.gz JQYYVBCIIMRLDL-UHFFFAOYSA-N -1 0 170.120 0.347 50 0 biogenic ACAARM COc1cnc(F)c(C(=O)[O-])c1 90411324 168281678 /nfs/dbraw/zinc/28/16/78/168281678.db2.gz RHBBSNSDEXAPHH-UHFFFAOYSA-N -1 0 171.127 0.928 50 0 in-vitro ACAARM COc1cnc2[nH]cnc2c1C(=O)[O-] 253398071 168281711 /nfs/dbraw/zinc/28/17/11/168281711.db2.gz GLKIGADQAUHIIF-UHFFFAOYSA-N -1 0 193.162 0.665 50 0 ACAARM COc1coc(/C=C/C(=O)[O-])cc1=O 480697 168281784 /nfs/dbraw/zinc/28/17/84/168281784.db2.gz JBPBZBHBRQKHLA-NSCUHMNNSA-N -1 0 196.158 0.746 50 0 ACAARM COc1cncc(N)c1C(=O)[O-] 35270322 168281856 /nfs/dbraw/zinc/28/18/56/168281856.db2.gz FEPJDBLYVHAGMW-UHFFFAOYSA-N -1 0 168.152 0.371 50 0 in-vitro ACAARM COc1c[nH]c(=O)c(C(=O)[O-])c1 242463369 168281883 /nfs/dbraw/zinc/28/18/83/168281883.db2.gz CZJOSMUKUQWVRO-UHFFFAOYSA-N -1 0 169.136 0.494 50 0 ACAARM COc1cncc(C(=O)[O-])n1 333054 168281993 /nfs/dbraw/zinc/28/19/93/168281993.db2.gz RWGSCFHUIFPLEI-UHFFFAOYSA-N -1 0 154.125 0.183 50 0 in-vitro ACAARM COc1cncc(C(=O)[O-])c1 8472463 168282085 /nfs/dbraw/zinc/28/20/85/168282085.db2.gz VDZUWTLBWRZRTR-UHFFFAOYSA-N -1 0 153.137 0.788 50 0 in-vitro ACAARM COc1n[nH]cc1C(=O)[O-] 26178585 168282470 /nfs/dbraw/zinc/28/24/70/168282470.db2.gz DKRJYDYNPAQHHO-UHFFFAOYSA-N -1 0 142.114 0.117 50 0 ACAARM COc1[nH]nc(C(=O)[O-])c1Cl 96509286 168282773 /nfs/dbraw/zinc/28/27/73/168282773.db2.gz YPNZBNNLAIGEIO-UHFFFAOYSA-N -1 0 176.559 0.770 50 0 ACAARM COc1nc(C)c(F)c(=O)[n-]1 38973072 168282826 /nfs/dbraw/zinc/28/28/26/168282826.db2.gz DSJDAYXYEHYGGC-UHFFFAOYSA-N -1 0 158.132 0.226 50 0 ACAARM COc1nc(C(=O)[O-])ccc1N 82853350 168283025 /nfs/dbraw/zinc/28/30/25/168283025.db2.gz NKRHSORGLQIRFR-UHFFFAOYSA-N -1 0 168.152 0.371 50 0 ACAARM COc1nc(C)cc(=O)[n-]1 22114307 168283091 /nfs/dbraw/zinc/28/30/91/168283091.db2.gz CRYUGFDHGVCIJW-UHFFFAOYSA-N -1 0 140.142 0.087 50 0 in-vitro ACAARM COc1nc(C(=O)[O-])co1 82839237 168283107 /nfs/dbraw/zinc/28/31/07/168283107.db2.gz ZIYJUVBVFFIEIR-UHFFFAOYSA-N -1 0 143.098 0.381 50 0 ACAARM COc1nc(C)ncc1C(=O)[O-] 75555684 168283578 /nfs/dbraw/zinc/28/35/78/168283578.db2.gz BZKLIDDLMRGFMZ-UHFFFAOYSA-N -1 0 168.152 0.492 50 0 ACAARM COc1nc2c(c(=O)[n-]1)SCC2 3130176 168283877 /nfs/dbraw/zinc/28/38/77/168283877.db2.gz GHMLFGZBIAMALD-UHFFFAOYSA-N -1 0 184.220 0.427 50 0 ACAARM COc1nc(N)ccc1C(=O)[O-] 95751847 168284879 /nfs/dbraw/zinc/28/48/79/168284879.db2.gz XZHBWMCNXTWHJH-UHFFFAOYSA-N -1 0 168.152 0.371 50 0 ACAARM COc1ncc(C(=O)[O-])cc1F 84229495 168285724 /nfs/dbraw/zinc/28/57/24/168285724.db2.gz OOYCMDNRKZENOR-UHFFFAOYSA-N -1 0 171.127 0.928 50 0 in-vitro ACAARM COc1ncc(F)c(=O)[n-]1 15217204 168285743 /nfs/dbraw/zinc/28/57/43/168285743.db2.gz VMIFBCPINLZNNI-UHFFFAOYSA-N -1 0 144.105 0.330 50 0 in-vitro ACAARM COc1ncc(Cl)c(C(=O)[O-])n1 4228194 168285895 /nfs/dbraw/zinc/28/58/95/168285895.db2.gz LRXAWZXNFKVDRA-UHFFFAOYSA-N -1 0 188.570 0.837 50 0 ACAARM COc1ncc(F)cc1C(=O)[O-] 2539934 168286019 /nfs/dbraw/zinc/28/60/19/168286019.db2.gz WMTDYCWMCDHQHR-UHFFFAOYSA-N -1 0 171.127 0.928 50 0 in-vitro ACAARM COc1ncc(C(=O)[O-])cc1O 95763685 168286395 /nfs/dbraw/zinc/28/63/95/168286395.db2.gz MWQAELRQTBXFER-UHFFFAOYSA-N -1 0 169.136 0.494 50 0 in-vitro ACAARM COc1ncc(/C=C/C(=O)[O-])cn1 8730898 168286542 /nfs/dbraw/zinc/28/65/42/168286542.db2.gz BCYFMZHVHYJSTO-NSCUHMNNSA-N -1 0 180.163 0.583 50 0 in-vitro ACAARM COc1ncc(C(=O)[O-])c(C)n1 82853366 168286587 /nfs/dbraw/zinc/28/65/87/168286587.db2.gz VQEZZIFVPFQZCD-UHFFFAOYSA-N -1 0 168.152 0.492 50 0 ACAARM COc1ncc(C(=O)[O-])cn1 6679786 168286782 /nfs/dbraw/zinc/28/67/82/168286782.db2.gz VZSPKIQKRMTWRO-UHFFFAOYSA-N -1 0 154.125 0.183 50 0 in-vitro ACAARM COc1ncc(C(=O)[O-])s1 39066816 168286874 /nfs/dbraw/zinc/28/68/74/168286874.db2.gz GXPOIOYVYNLHLX-UHFFFAOYSA-N -1 0 159.166 0.850 50 0 ACAARM COc1ncc(C(=O)[O-])c(OC)n1 34171999 168286898 /nfs/dbraw/zinc/28/68/98/168286898.db2.gz JOCGXPSWYGHPDN-UHFFFAOYSA-N -1 0 184.151 0.192 50 0 ACAARM COc1ncnc(C(=O)[O-])c1C 75085378 168287524 /nfs/dbraw/zinc/28/75/24/168287524.db2.gz UHPUIGJRDFQLCP-UHFFFAOYSA-N -1 0 168.152 0.492 50 0 ACAARM COc1nccnc1C(=O)[O-] 54552777 168287561 /nfs/dbraw/zinc/28/75/61/168287561.db2.gz HIQNMBCMDBUWJV-UHFFFAOYSA-N -1 0 154.125 0.183 50 0 in-vitro ACAARM COc1ncnc(OC)c1C(=O)[O-] 26506929 168287663 /nfs/dbraw/zinc/28/76/63/168287663.db2.gz SOUWJIUOLGPWJL-UHFFFAOYSA-N -1 0 184.151 0.192 50 0 in-vitro ACAARM COc1nccc(F)c1C(=O)[O-] 95761217 168287882 /nfs/dbraw/zinc/28/78/82/168287882.db2.gz ORHZNDYRRYQHDK-UHFFFAOYSA-N -1 0 171.127 0.928 50 0 ACAARM COc1nccc(C(=O)[O-])n1 39248268 168288220 /nfs/dbraw/zinc/28/82/20/168288220.db2.gz POQZDRCLBKQLRD-UHFFFAOYSA-N -1 0 154.125 0.183 50 0 ACAARM COc1ncccc1CC(=O)[O-] 21985010 168288276 /nfs/dbraw/zinc/28/82/76/168288276.db2.gz CVBFTEUFDQTURR-UHFFFAOYSA-N -1 0 167.164 0.717 50 0 ACAARM COc1ncnc(Cl)c1C(=O)[O-] 88189876 168288369 /nfs/dbraw/zinc/28/83/69/168288369.db2.gz VQTOTBXZLOEKOH-UHFFFAOYSA-N -1 0 188.570 0.837 50 0 ACAARM COc1ncnc(C)c1C(=O)[O-] 98103305 168288370 /nfs/dbraw/zinc/28/83/70/168288370.db2.gz ILJVSIMCNNJQKP-UHFFFAOYSA-N -1 0 168.152 0.492 50 0 ACAARM COc1nccc(C(=O)[O-])c1N 72319657 168288403 /nfs/dbraw/zinc/28/84/03/168288403.db2.gz ABVDQGNEDSKBLA-UHFFFAOYSA-N -1 0 168.152 0.371 50 0 in-vitro ACAARM COc1ncccc1C(=O)[O-] 96049 168288733 /nfs/dbraw/zinc/28/87/33/168288733.db2.gz FTEZJSXSARPZHJ-UHFFFAOYSA-N -1 0 153.137 0.788 50 0 biogenic,in-vitro ACAARM COc1nccc(C(=O)[O-])c1F 95761194 168288876 /nfs/dbraw/zinc/28/88/76/168288876.db2.gz KREVTYKXAJVTQG-UHFFFAOYSA-N -1 0 171.127 0.928 50 0 ACAARM COc1n[n-]c(Cl)cc1=O 337140 168289344 /nfs/dbraw/zinc/28/93/44/168289344.db2.gz ASRROVUELRQVMG-UHFFFAOYSA-N -1 0 160.560 0.844 50 0 in-vitro ACAARM COc1nscc1C(=O)[O-] 20441944 168289434 /nfs/dbraw/zinc/28/94/34/168289434.db2.gz HFIVBUVVMPQPTK-UHFFFAOYSA-N -1 0 159.166 0.850 50 0 ACAARM COc1ncncc1C(=O)[O-] 75540630 168289454 /nfs/dbraw/zinc/28/94/54/168289454.db2.gz WMSJDLVVPJFZBF-UHFFFAOYSA-N -1 0 154.125 0.183 50 0 in-vitro ACAARM CP(C)(=O)[C@H](O)C(=O)[O-] 6019408 168289920 /nfs/dbraw/zinc/28/99/20/168289920.db2.gz UTDPHALOLFEIHB-BYPYZUCNSA-N -1 0 152.086 0.012 50 0 in-vitro ACAARM COc1oncc1C(=O)[O-] 12650085 168289982 /nfs/dbraw/zinc/28/99/82/168289982.db2.gz OAYYFPLKGYOFKA-UHFFFAOYSA-N -1 0 143.098 0.381 50 0 ACAARM COc1noc(C)c1C(=O)[O-] 39113003 168290039 /nfs/dbraw/zinc/29/00/39/168290039.db2.gz PUCUWCUQCVUKHY-UHFFFAOYSA-N -1 0 157.125 0.690 50 0 ACAARM CP(C)(=O)[O-] 4720640 168290585 /nfs/dbraw/zinc/29/05/85/168290585.db2.gz GOJNABIZVJCYFL-UHFFFAOYSA-N -1 0 94.050 0.516 50 0 in-vitro ACAARM CP(C)(=O)[C@@H](O)C(=O)[O-] 6019409 168290647 /nfs/dbraw/zinc/29/06/47/168290647.db2.gz UTDPHALOLFEIHB-SCSAIBSYSA-N -1 0 152.086 0.012 50 0 in-vitro ACAARM COc1nn(C)cc1C(=O)[O-] 26189578 168290674 /nfs/dbraw/zinc/29/06/74/168290674.db2.gz VABYAAYEPSRUOM-UHFFFAOYSA-N -1 0 156.141 0.127 50 0 in-vitro ACAARM COc1ncnc2noc(C(=O)[O-])c12 82386897 168290713 /nfs/dbraw/zinc/29/07/13/168290713.db2.gz WAPMYFLBHOOHOU-UHFFFAOYSA-N -1 0 195.134 0.325 50 0 ACAARM CS(=O)(=O)CC1(CC(=O)[O-])CC1 72266562 168291658 /nfs/dbraw/zinc/29/16/58/168291658.db2.gz DRORZNJBYJYRDJ-UHFFFAOYSA-N -1 0 192.236 0.286 50 0 in-vitro ACAARM CS(=O)(=O)C=C([O-])c1ccncc1 153845 168291926 /nfs/dbraw/zinc/29/19/26/168291926.db2.gz FKRAJFAPFLYOPG-UHFFFAOYSA-N -1 0 199.231 0.309 50 0 ACAARM CS(=O)(=O)C=C([O-])c1ccccn1 153866 168292005 /nfs/dbraw/zinc/29/20/05/168292005.db2.gz ZGMMUHVILAEGAA-UHFFFAOYSA-N -1 0 199.231 0.309 50 0 in-vitro ACAARM CS(=O)(=O)C=C([O-])c1cccnc1 153867 168292318 /nfs/dbraw/zinc/29/23/18/168292318.db2.gz QZDCCDXBVBSBCX-UHFFFAOYSA-N -1 0 199.231 0.309 50 0 in-vitro ACAARM CS(=O)(=O)C=C([O-])c1ccco1 4543057 168292330 /nfs/dbraw/zinc/29/23/30/168292330.db2.gz FNOPTHIMKBKGMN-UHFFFAOYSA-N -1 0 188.204 0.507 50 0 ACAARM CS(=O)(=O)C=C([O-])c1ccccc1 395147 168292405 /nfs/dbraw/zinc/29/24/05/168292405.db2.gz CAUSPZIZBLGLKW-UHFFFAOYSA-N -1 0 198.243 0.914 50 0 ACAARM CS(=O)(=O)C1(C(=O)[O-])CCC1 52788877 168292475 /nfs/dbraw/zinc/29/24/75/168292475.db2.gz FJXJEGTTZDOFOK-UHFFFAOYSA-N -1 0 178.209 0.038 50 0 in-vitro ACAARM CS(=O)(=O)C1(C(=O)[O-])CCCC1 47843830 168292558 /nfs/dbraw/zinc/29/25/58/168292558.db2.gz IFMFSZSZOPWEIH-UHFFFAOYSA-N -1 0 192.236 0.428 50 0 in-vitro ACAARM CS(=O)(=O)[N-]c1nccs1 3163275 168292871 /nfs/dbraw/zinc/29/28/71/168292871.db2.gz YERQTUMWIDGYMQ-UHFFFAOYSA-N -1 0 178.238 0.515 50 0 ACAARM CS(=O)(=O)[N-]c1ncccc1O 21953365 168293642 /nfs/dbraw/zinc/29/36/42/168293642.db2.gz HVICPRDZEQGIAD-UHFFFAOYSA-N -1 0 188.208 0.159 50 0 in-vitro ACAARM CS(=O)(=O)c1cc(F)ccc1[O-] 15443647 168294505 /nfs/dbraw/zinc/29/45/05/168294505.db2.gz KWWNBJSKFLDCBH-UHFFFAOYSA-N -1 0 190.195 0.935 50 0 ACAARM CS(=O)(=O)c1nc2ccccc2[n-]1 39677 168294777 /nfs/dbraw/zinc/29/47/77/168294777.db2.gz LEEMFGGMWJGRQO-UHFFFAOYSA-N -1 0 196.231 0.966 50 0 in-vitro ACAARM CS(=O)(=O)c1ccc(C(=O)[O-])o1 68589992 168294837 /nfs/dbraw/zinc/29/48/37/168294837.db2.gz ZREDSSGHFVMCQP-UHFFFAOYSA-N -1 0 190.176 0.381 50 0 in-vitro ACAARM CS(=O)(=O)c1ccc(C(=O)[O-])[nH]1 82391096 168294844 /nfs/dbraw/zinc/29/48/44/168294844.db2.gz OOYWEECLLQOIBG-UHFFFAOYSA-N -1 0 189.192 0.116 50 0 ACAARM CS(=O)(=O)c1[n-]nnc1C(F)F 238856700 168295060 /nfs/dbraw/zinc/29/50/60/168295060.db2.gz WXEPROWYMJVJFI-UHFFFAOYSA-N -1 0 197.166 0.146 50 0 in-vitro ACAARM CS(=O)(=O)c1ccccc1[O-] 1390849 168295810 /nfs/dbraw/zinc/29/58/10/168295810.db2.gz ZWTZHHHSRDUVRT-UHFFFAOYSA-N -1 0 172.205 0.796 50 0 in-vitro ACAARM CS(=O)(=O)c1ccc([O-])cc1F 59771602 168295945 /nfs/dbraw/zinc/29/59/45/168295945.db2.gz QATPGVNDVDKTQH-UHFFFAOYSA-N -1 0 190.195 0.935 50 0 ACAARM CS(=O)(=O)c1ccc([O-])c(F)c1 15443646 168295975 /nfs/dbraw/zinc/29/59/75/168295975.db2.gz OVEMQCGVMRIIHW-UHFFFAOYSA-N -1 0 190.195 0.935 50 0 in-vitro ACAARM CSC(=S)N(C)CC(=O)[O-] 71774285 168296310 /nfs/dbraw/zinc/29/63/10/168296310.db2.gz JQLVNODEKPLQMH-UHFFFAOYSA-N -1 0 179.266 0.651 50 0 ACAARM CS/C=C/C(=O)[O-] 6019635 168297117 /nfs/dbraw/zinc/29/71/17/168297117.db2.gz RCZLOQQOUWHMIS-NSCUHMNNSA-N -1 0 118.157 0.948 50 0 in-vitro ACAARM CSC1(C(=O)[O-])CC1 78749453 168297583 /nfs/dbraw/zinc/29/75/83/168297583.db2.gz CZDQABULEQWLGA-UHFFFAOYSA-N -1 0 132.184 0.967 50 0 in-vitro ACAARM CSCC(=O)[O-] 901663 168298522 /nfs/dbraw/zinc/29/85/22/168298522.db2.gz HGTBAIVLETUVCG-UHFFFAOYSA-N -1 0 106.146 0.434 50 0 in-vivo ACAARM CSCCC(=O)C(=O)[O-] 1532883 168298869 /nfs/dbraw/zinc/29/88/69/168298869.db2.gz SXFSQZDSUWACKX-UHFFFAOYSA-N -1 0 148.183 0.393 50 0 endogenous,in-man ACAARM CSCCS(=O)(=O)[O-] 1529790 168301050 /nfs/dbraw/zinc/30/10/50/168301050.db2.gz FGMRHOCVEPGURB-UHFFFAOYSA-N -1 0 156.228 0.237 50 0 in-vitro ACAARM CSCCC(=O)[O-] 1531044 168301388 /nfs/dbraw/zinc/30/13/88/168301388.db2.gz CAOMCZAIALVUPA-UHFFFAOYSA-N -1 0 120.173 0.824 50 0 endogenous,in-man ACAARM CSCC[C@@H](NC(C)=O)C(=O)[O-] 1529502 168302272 /nfs/dbraw/zinc/30/22/72/168302272.db2.gz XUYPXLNMDZIRQH-ZCFIWIBFSA-N -1 0 191.252 0.329 50 0 endogenous,in-man ACAARM CSC[C@@H](C)CNC(=O)C(=O)[O-] 69016509 168302745 /nfs/dbraw/zinc/30/27/45/168302745.db2.gz ITXDNOIVLNKUBI-YFKPBYRVSA-N -1 0 191.252 0.186 50 0 ACAARM CSCC[C@H](O)C(=O)[O-] 1591795 168302776 /nfs/dbraw/zinc/30/27/76/168302776.db2.gz ONFOSYPQQXJWGS-BYPYZUCNSA-N -1 0 150.199 0.185 50 0 endogenous,in-man ACAARM CSCC[C@H](NC(C)=O)C(=O)[O-] 1529501 168303007 /nfs/dbraw/zinc/30/30/07/168303007.db2.gz XUYPXLNMDZIRQH-LURJTMIESA-N -1 0 191.252 0.329 50 0 endogenous,in-man ACAARM CSCC[C@@H](O)C(=O)[O-] 2034663 168303214 /nfs/dbraw/zinc/30/32/14/168303214.db2.gz ONFOSYPQQXJWGS-SCSAIBSYSA-N -1 0 150.199 0.185 50 0 endogenous,in-man ACAARM CSC[C@H](C)CNC(=O)C(=O)[O-] 69016511 168304584 /nfs/dbraw/zinc/30/45/84/168304584.db2.gz ITXDNOIVLNKUBI-RXMQYKEDSA-N -1 0 191.252 0.186 50 0 ACAARM CS[C@@H](C)C(=O)[O-] 6020174 168306459 /nfs/dbraw/zinc/30/64/59/168306459.db2.gz SBJPKUSFMZKDRZ-VKHMYHEASA-N -1 0 120.173 0.823 50 0 in-vitro ACAARM CS[C@H](C)C(=O)[O-] 6035953 168308015 /nfs/dbraw/zinc/30/80/15/168308015.db2.gz SBJPKUSFMZKDRZ-GSVOUGTGSA-N -1 0 120.173 0.823 50 0 in-vitro ACAARM CSc1c(C(=O)[O-])cnn1C 72226693 168308931 /nfs/dbraw/zinc/30/89/31/168308931.db2.gz LRJYTVGIPZEDAY-UHFFFAOYSA-N -1 0 172.209 0.840 50 0 in-vitro ACAARM CSc1cc(C(=O)[O-])ncn1 3200433 168309898 /nfs/dbraw/zinc/30/98/98/168309898.db2.gz OQPGYKSUPSFPMQ-UHFFFAOYSA-N -1 0 170.193 0.897 50 0 ACAARM CSc1ccnc(C(=O)[O-])n1 238433138 168313255 /nfs/dbraw/zinc/31/32/55/168313255.db2.gz PFPCYIHYOPAJPI-UHFFFAOYSA-N -1 0 170.193 0.897 50 0 in-vitro ACAARM CSc1nc(C(=O)[O-])cc(=O)[nH]1 8615454 168313547 /nfs/dbraw/zinc/31/35/47/168313547.db2.gz DUBCMCDVRJTNQR-UHFFFAOYSA-N -1 0 186.192 0.190 50 0 in-vitro ACAARM CSc1nc2[nH]c(=O)[nH]c2c(=O)[n-]1 12358825 168314055 /nfs/dbraw/zinc/31/40/55/168314055.db2.gz ABNKHLJAVYVWBF-UHFFFAOYSA-N -1 0 198.207 0.486 50 0 biogenic,in-vitro ACAARM CSc1n[n-]c(=S)n1N 5997473 168314167 /nfs/dbraw/zinc/31/41/67/168314167.db2.gz PXELSCOPADHBHR-UHFFFAOYSA-N -1 0 162.243 0.376 50 0 in-vitro ACAARM CSC1=NC(=O)C(N)C([O-])=N1 25492157 168314273 /nfs/dbraw/zinc/31/42/73/168314273.db2.gz SJUBVFWOTVLTGG-UHFFFAOYSA-N -1 0 173.197 0.192 50 0 ACAARM CSc1nc(=O)[n-]s1 2569838 168314606 /nfs/dbraw/zinc/31/46/06/168314606.db2.gz UOGIBRBPAGZREF-UHFFFAOYSA-N -1 0 148.212 0.966 50 0 ACAARM CSc1nc(N)c(N=O)c(=O)[n-]1 16893184 168314666 /nfs/dbraw/zinc/31/46/66/168314666.db2.gz XKAYRHLZQHITSP-UHFFFAOYSA-N -1 0 186.196 0.884 50 0 in-vitro ACAARM CSc1nn2c(=O)cc(C)nc2[n-]1 100137519 168315138 /nfs/dbraw/zinc/31/51/38/168315138.db2.gz DITIBSDLGMCMTP-UHFFFAOYSA-N -1 0 196.235 0.448 50 0 ACAARM CSC1=NC(C)C(=O)C(=O)[N-]1 5294986 168315381 /nfs/dbraw/zinc/31/53/81/168315381.db2.gz UCQGNJHAIIUSGP-UHFFFAOYSA-N -1 0 172.209 0.506 50 0 ACAARM CSc1ncc(C=O)c(C(=O)[O-])n1 75600305 168315744 /nfs/dbraw/zinc/31/57/44/168315744.db2.gz FKKQUMQCWLVMGS-UHFFFAOYSA-N -1 0 198.203 0.709 50 0 ACAARM CSc1ncc(N)c(C(=O)[O-])n1 34537471 168316010 /nfs/dbraw/zinc/31/60/10/168316010.db2.gz NTEPDMJNOBYJHJ-UHFFFAOYSA-N -1 0 185.208 0.479 50 0 in-vitro ACAARM CSc1nccc(C(=O)[O-])n1 1644855 168316013 /nfs/dbraw/zinc/31/60/13/168316013.db2.gz IAGNLKODEFUQDV-UHFFFAOYSA-N -1 0 170.193 0.897 50 0 in-vitro ACAARM CSc1nn2c(=O)cc(C)nc2[n-]1 8767180 168316188 /nfs/dbraw/zinc/31/61/88/168316188.db2.gz ATSUZWSBVKDCRP-UHFFFAOYSA-N -1 0 196.235 0.860 50 0 in-vitro ACAARM CSc1nn(C)cc1C(=O)[O-] 88613821 168316287 /nfs/dbraw/zinc/31/62/87/168316287.db2.gz VBGILSWSGMBWDO-UHFFFAOYSA-N -1 0 172.209 0.840 50 0 in-vitro ACAARM CSc1ncc(C(=O)[O-])c(N)n1 12371920 168316371 /nfs/dbraw/zinc/31/63/71/168316371.db2.gz AOBVZYNKWONVRH-UHFFFAOYSA-N -1 0 185.208 0.479 50 0 in-vitro ACAARM CSc1nccnc1C(=O)[O-] 54554267 168316851 /nfs/dbraw/zinc/31/68/51/168316851.db2.gz YYZCXPAYNLAMLU-UHFFFAOYSA-N -1 0 170.193 0.897 50 0 ACAARM CSc1ncc(C(=O)[O-])c(=O)[nH]1 5012407 168316891 /nfs/dbraw/zinc/31/68/91/168316891.db2.gz MOAJQWKFKCJUKP-UHFFFAOYSA-N -1 0 186.192 0.190 50 0 in-vitro ACAARM CSc1ncc(C(=O)[O-])cn1 4992759 168317022 /nfs/dbraw/zinc/31/70/22/168317022.db2.gz BIJIAHGQTQWGJB-UHFFFAOYSA-N -1 0 170.193 0.897 50 0 in-vitro ACAARM CSc1nnc(C)c(=O)[n-]1 8716747 168317220 /nfs/dbraw/zinc/31/72/20/168317220.db2.gz RJIJIPUHQPCXHM-UHFFFAOYSA-N -1 0 157.198 0.608 50 0 in-vitro ACAARM C[C@@H](C(=O)[O-])C1(O)CCC1 52259824 168326290 /nfs/dbraw/zinc/32/62/90/168326290.db2.gz LADZBZXIORDCEZ-YFKPBYRVSA-N -1 0 144.170 0.622 50 0 ACAARM C[C@@H](C(=O)[O-])N1C(=O)CSC1=O 3866149 168327202 /nfs/dbraw/zinc/32/72/02/168327202.db2.gz KQBJNKYGGJWSCE-VKHMYHEASA-N -1 0 189.192 0.155 50 0 ACAARM C[C@@H](C(=O)[O-])N1CCCCC1=O 26544759 168327527 /nfs/dbraw/zinc/32/75/27/168327527.db2.gz YHEDRPWAMWYZIK-LURJTMIESA-N -1 0 171.196 0.472 50 0 in-vitro ACAARM C[C@@H](C(=O)[O-])N1C[C@@H](C)O[C@H](C)C1 11798213 168327560 /nfs/dbraw/zinc/32/75/60/168327560.db2.gz MXAGXWIBRZPNRW-PRJMDXOYSA-N -1 0 187.239 0.569 50 0 ACAARM C[C@@H](C(=O)[O-])[C@H]1CCOC1 82409233 168327745 /nfs/dbraw/zinc/32/77/45/168327745.db2.gz MILXYGVGBFRIEW-RITPCOANSA-N -1 0 144.170 0.744 50 0 ACAARM C[C@@H](C(=O)[O-])[C@@H]1CCCO1 34300323 168327906 /nfs/dbraw/zinc/32/79/06/168327906.db2.gz PAUJCMUQMZXIJQ-RITPCOANSA-N -1 0 144.170 0.886 50 0 ACAARM C[C@@H](C(=O)[O-])[C@@H](C)S(C)(=O)=O 75570020 168327991 /nfs/dbraw/zinc/32/79/91/168327991.db2.gz XNHVFICHJQJJBO-RFZPGFLSSA-N -1 0 180.225 0.140 50 0 in-vitro ACAARM C[C@@H](C(=O)[O-])[C@H](C)S(C)(=O)=O 75570022 168328043 /nfs/dbraw/zinc/32/80/43/168328043.db2.gz XNHVFICHJQJJBO-UHNVWZDZSA-N -1 0 180.225 0.140 50 0 in-vitro ACAARM C[C@@H](C(=O)[O-])c1ccc(C(N)=O)cc1 98181578 168328109 /nfs/dbraw/zinc/32/81/09/168328109.db2.gz MUWUEBLDZNJSQR-ZCFIWIBFSA-N -1 0 193.202 0.974 50 0 ACAARM C[C@@H](C(=O)[O-])[C@@H]1CCOC1 82409231 168328142 /nfs/dbraw/zinc/32/81/42/168328142.db2.gz MILXYGVGBFRIEW-PHDIDXHHSA-N -1 0 144.170 0.744 50 0 ACAARM C[C@@H](C(=O)[O-])[C@H]1CCCO1 34300325 168328324 /nfs/dbraw/zinc/32/83/24/168328324.db2.gz PAUJCMUQMZXIJQ-PHDIDXHHSA-N -1 0 144.170 0.886 50 0 ACAARM C[C@@H](C(=O)[O-])C1COC1 82836642 168328351 /nfs/dbraw/zinc/32/83/51/168328351.db2.gz OGADCXMJDSUABP-SCSAIBSYSA-N -1 0 130.143 0.354 50 0 ACAARM C[C@@H](C(=O)[O-])N1CCCC1=O 4298373 168328438 /nfs/dbraw/zinc/32/84/38/168328438.db2.gz SDWWBSPLLLYOJH-YFKPBYRVSA-N -1 0 157.169 0.082 50 0 in-vitro ACAARM C[C@@H](C(=O)[O-])n1ccccc1=O 57791672 168328837 /nfs/dbraw/zinc/32/88/37/168328837.db2.gz AMGZVLCLCSDDBR-LURJTMIESA-N -1 0 167.164 0.494 50 0 ACAARM C[C@@H](C(=O)[O-])c1cnccn1 39121060 168328860 /nfs/dbraw/zinc/32/88/60/168328860.db2.gz SKXWKRTUQYCURO-RXMQYKEDSA-N -1 0 152.153 0.665 50 0 ACAARM C[C@@H](C(=O)[O-])c1ncccn1 26896023 168328901 /nfs/dbraw/zinc/32/89/01/168328901.db2.gz YQMWOWKVXYJNFX-RXMQYKEDSA-N -1 0 152.153 0.665 50 0 in-vitro ACAARM C[C@@H](C(=O)[O-])n1nnnc1C(C)(C)C 85053861 168328979 /nfs/dbraw/zinc/32/89/79/168328979.db2.gz LPCRNNCUHGCOQM-YFKPBYRVSA-N -1 0 198.226 0.616 50 0 in-vitro ACAARM C[C@@H](C(=O)[O-])n1cccc1C=O 20447610 168329072 /nfs/dbraw/zinc/32/90/72/168329072.db2.gz UCFYTGMADQFCTL-LURJTMIESA-N -1 0 167.164 0.946 50 0 ACAARM C[C@@H](C(=O)[O-])n1cc(N)cn1 15936517 168329382 /nfs/dbraw/zinc/32/93/82/168329382.db2.gz NFDVZGYJLGKEQZ-BYPYZUCNSA-N -1 0 155.157 0.111 50 0 ACAARM C[C@@H](C(=O)[O-])n1ncnc1Cl 223250056 168329699 /nfs/dbraw/zinc/32/96/99/168329699.db2.gz DAKQYJMZZGXOCY-VKHMYHEASA-N -1 0 175.575 0.577 50 0 ACAARM C[C@@H](C(=O)[O-])n1ccnc1 19735553 168329782 /nfs/dbraw/zinc/32/97/82/168329782.db2.gz SFWQHFXRVMKCLS-YFKPBYRVSA-N -1 0 140.142 0.529 50 0 in-vitro ACAARM C[C@@H](C(=O)[O-])n1cnc(Cl)n1 223249918 168329809 /nfs/dbraw/zinc/32/98/09/168329809.db2.gz GSZTVLHCBSNHHJ-VKHMYHEASA-N -1 0 175.575 0.577 50 0 ACAARM C[C@@H](C(=O)[O-])c1cnn(C)c1 44497282 168329965 /nfs/dbraw/zinc/32/99/65/168329965.db2.gz RAVRFCWUMKSDAN-RXMQYKEDSA-N -1 0 154.169 0.608 50 0 ACAARM C[C@@H](C(=O)[O-])c1cc[nH]n1 80058502 168330020 /nfs/dbraw/zinc/33/00/20/168330020.db2.gz XZDSKXFVPQUCOL-SCSAIBSYSA-N -1 0 140.142 0.598 50 0 ACAARM C[C@@H](C(=O)[O-])c1cncnc1 52886674 168330353 /nfs/dbraw/zinc/33/03/53/168330353.db2.gz SPIUQKSCPNMXLB-RXMQYKEDSA-N -1 0 152.153 0.665 50 0 in-vitro ACAARM C[C@@H](C(=O)[O-])n1cccn1 12396105 168330379 /nfs/dbraw/zinc/33/03/79/168330379.db2.gz BIFKSWDIQROCGX-YFKPBYRVSA-N -1 0 140.142 0.529 50 0 in-vitro ACAARM C[C@@H](C(=O)[O-])c1ccnn1C 69021219 168330552 /nfs/dbraw/zinc/33/05/52/168330552.db2.gz QIWLLKQSDGUGBN-RXMQYKEDSA-N -1 0 154.169 0.608 50 0 ACAARM C[C@@H](C1CC1)N1C[C@@H](C(=O)[O-])CC1=O 35732607 168330689 /nfs/dbraw/zinc/33/06/89/168330689.db2.gz XUFYOGMNCYGKGE-XPUUQOCRSA-N -1 0 197.234 0.718 50 0 ACAARM C[C@@H](C1CC1)N1C[C@H](C(=O)[O-])CC1=O 35732605 168330847 /nfs/dbraw/zinc/33/08/47/168330847.db2.gz XUFYOGMNCYGKGE-POYBYMJQSA-N -1 0 197.234 0.718 50 0 ACAARM C[C@@H](CC(=O)[O-])CC(=O)N(C)C 9849805 168333213 /nfs/dbraw/zinc/33/32/13/168333213.db2.gz VICPYJHQZBYFHO-ZCFIWIBFSA-N -1 0 173.212 0.576 50 0 ACAARM C[C@@H](CC(=O)[O-])c1cnn(C)c1 82853573 168335582 /nfs/dbraw/zinc/33/55/82/168335582.db2.gz YJSJARAPVZKFMR-LURJTMIESA-N -1 0 168.196 0.998 50 0 ACAARM C[C@@H](CC(=O)[O-])N1CCCC1=O 37461738 168335619 /nfs/dbraw/zinc/33/56/19/168335619.db2.gz JVHJWGZXOKIVSU-LURJTMIESA-N -1 0 171.196 0.472 50 0 ACAARM C[C@@H](CC(=O)[O-])N1CCCCC1=O 36981643 168335734 /nfs/dbraw/zinc/33/57/34/168335734.db2.gz AOJXLWLOLXBHKZ-ZETCQYMHSA-N -1 0 185.223 0.862 50 0 in-vitro ACAARM C[C@@H](CC(=O)[O-])n1cccn1 4243111 168336178 /nfs/dbraw/zinc/33/61/78/168336178.db2.gz LLMHIHGJTUQQRA-LURJTMIESA-N -1 0 154.169 0.919 50 0 in-vitro ACAARM C[C@@H](CC(=O)[O-])n1cncn1 818922 168336182 /nfs/dbraw/zinc/33/61/82/168336182.db2.gz AUBVNSHIGBWECH-YFKPBYRVSA-N -1 0 155.157 0.314 50 0 ACAARM C[C@@H](CC(=O)[O-])n1ccnc1 34781184 168336353 /nfs/dbraw/zinc/33/63/53/168336353.db2.gz HLJDXGSNNOEKJD-LURJTMIESA-N -1 0 154.169 0.919 50 0 biogenic,in-vitro ACAARM C[C@@H](CCO)C(=O)[O-] 28001089 168339660 /nfs/dbraw/zinc/33/96/60/168339660.db2.gz JYTYEGKJKIXWOJ-BYPYZUCNSA-N -1 0 118.132 0.090 50 0 ACAARM C[C@@H](CO)CC(=O)[O-] 6036098 168348004 /nfs/dbraw/zinc/34/80/04/168348004.db2.gz ZGYGEPZZMAXSKH-SCSAIBSYSA-N -1 0 118.132 0.090 50 0 endogenous,in-man ACAARM C[C@@H](C[S@](C)=O)C(=O)[O-] 40960400 168352476 /nfs/dbraw/zinc/35/24/76/168352476.db2.gz GMUYWEFEKTWXQE-AJAUBTJJSA-N -1 0 150.199 0.086 50 0 in-vitro ACAARM C[C@@H](C[S@@](C)=O)C(=O)[O-] 40960405 168352527 /nfs/dbraw/zinc/35/25/27/168352527.db2.gz GMUYWEFEKTWXQE-IGJIYHIXSA-N -1 0 150.199 0.086 50 0 in-vitro ACAARM C[C@@H](Cc1ncccn1)C(=O)[O-] 26895788 168354297 /nfs/dbraw/zinc/35/42/97/168354297.db2.gz MUBSMKHUHLQYNZ-LURJTMIESA-N -1 0 166.180 0.740 50 0 in-vitro ACAARM C[C@@H](Cc1c[nH]cn1)C(=O)[O-] 82843031 168354304 /nfs/dbraw/zinc/35/43/04/168354304.db2.gz ROVDFZZNEMZWJY-YFKPBYRVSA-N -1 0 154.169 0.673 50 0 ACAARM C[C@@H](Cc1cnn(C)c1)C(=O)[O-] 50541264 168355072 /nfs/dbraw/zinc/35/50/72/168355072.db2.gz VRENFGFZLQYHLS-LURJTMIESA-N -1 0 168.196 0.683 50 0 ACAARM C[C@@H](F)C(=O)[O-] 1736841 168355463 /nfs/dbraw/zinc/35/54/63/168355463.db2.gz ZVZPFTCEXIGSHM-UWTATZPHSA-N -1 0 92.069 0.429 50 0 in-vitro ACAARM C[C@@H](Cn1cccn1)C(=O)[O-] 4503366 168355979 /nfs/dbraw/zinc/35/59/79/168355979.db2.gz FWIFKSTVTRTEQU-LURJTMIESA-N -1 0 154.169 0.604 50 0 in-vitro ACAARM C[C@@H](Cn1ccnc1)C(=O)[O-] 19894154 168356036 /nfs/dbraw/zinc/35/60/36/168356036.db2.gz JKEHSSYAQUWUCK-LURJTMIESA-N -1 0 154.169 0.604 50 0 ACAARM C[C@@H](NC(=O)C(C)(C)C)C(=O)[O-] 11888796 168373497 /nfs/dbraw/zinc/37/34/97/168373497.db2.gz YZCGBCIVGWGNAU-RXMQYKEDSA-N -1 0 173.212 0.622 50 0 ACAARM C[C@@H](NC(=O)C(=O)[O-])c1ccccc1 20184955 168375556 /nfs/dbraw/zinc/37/55/56/168375556.db2.gz RVIXKSXCAWSWSX-SSDOTTSWSA-N -1 0 193.202 0.948 50 0 ACAARM C[C@@H](NC(=O)C1CCC1)C(=O)[O-] 22142141 168376361 /nfs/dbraw/zinc/37/63/61/168376361.db2.gz DDOSHTXABJZKFX-RXMQYKEDSA-N -1 0 171.196 0.376 50 0 ACAARM C[C@@H](NC(=O)c1ccncc1)C(=O)[O-] 6468786 168376565 /nfs/dbraw/zinc/37/65/65/168376565.db2.gz DYXRSQPSAHILRE-ZCFIWIBFSA-N -1 0 194.190 0.285 50 0 in-vitro ACAARM C[C@@H](NC(=O)C1CCCC1)C(=O)[O-] 21951980 168376700 /nfs/dbraw/zinc/37/67/00/168376700.db2.gz WLHVFWMGYCZXDM-ZCFIWIBFSA-N -1 0 185.223 0.766 50 0 in-vitro ACAARM C[C@@H](NC(=O)c1ccoc1)C(=O)[O-] 21958920 168376919 /nfs/dbraw/zinc/37/69/19/168376919.db2.gz XXRQBMOHAAJSMT-RXMQYKEDSA-N -1 0 183.163 0.483 50 0 in-vitro ACAARM C[C@@H](NC(=O)c1cccnc1)C(=O)[O-] 4949294 168377138 /nfs/dbraw/zinc/37/71/38/168377138.db2.gz BXXVFSAYKXAKAO-ZCFIWIBFSA-N -1 0 194.190 0.285 50 0 ACAARM C[C@@H](NC(=O)c1ccco1)C(=O)[O-] 294721 168377487 /nfs/dbraw/zinc/37/74/87/168377487.db2.gz VNYWJRJEGHPIQW-RXMQYKEDSA-N -1 0 183.163 0.483 50 0 ACAARM C[C@@H](NC(=O)c1cccs1)C(=O)[O-] 187618 168377489 /nfs/dbraw/zinc/37/74/89/168377489.db2.gz WJCDNMHHSJZLOQ-RXMQYKEDSA-N -1 0 199.231 0.951 50 0 ACAARM C[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-] 1700870 168377920 /nfs/dbraw/zinc/37/79/20/168377920.db2.gz QVHJQCGUWFKTSE-RXMQYKEDSA-N -1 0 189.211 0.984 50 0 in-vitro ACAARM C[C@@H](NC(=O)CC(F)(F)F)C(=O)[O-] 21965485 168377953 /nfs/dbraw/zinc/37/79/53/168377953.db2.gz QMMJDJSJEGCIIM-GSVOUGTGSA-N -1 0 199.128 0.528 50 0 in-vitro ACAARM C[C@@H](Nc1ncccn1)C(=O)[O-] 13536162 168388084 /nfs/dbraw/zinc/38/80/84/168388084.db2.gz BAWRRKZCBDUZKE-RXMQYKEDSA-N -1 0 167.168 0.362 50 0 ACAARM C[C@@H](O)CCCC(=O)[O-] 4218505 168388974 /nfs/dbraw/zinc/38/89/74/168388974.db2.gz YDCRNMJQROAWFT-RXMQYKEDSA-N -1 0 132.159 0.622 50 0 endogenous,in-man ACAARM C[C@@H](O)CCC(=O)[O-] 6036206 168390006 /nfs/dbraw/zinc/39/00/06/168390006.db2.gz FMHKPLXYWVCLME-SCSAIBSYSA-N -1 0 118.132 0.232 50 0 in-vivo ACAARM C[C@@H](O)[C@@H](C)C(=O)[O-] 6036909 168397518 /nfs/dbraw/zinc/39/75/18/168397518.db2.gz VEXDRERIMPLZLU-QWWZWVQMSA-N -1 0 118.132 0.088 50 0 endogenous,in-man ACAARM C[C@@H](Oc1ccccn1)C(=O)[O-] 59825976 168402427 /nfs/dbraw/zinc/40/24/27/168402427.db2.gz INLOHHUITHYIOO-ZCFIWIBFSA-N -1 0 167.164 0.934 50 0 ACAARM C[C@@H](OCC(=O)[O-])c1nccn1C 143554226 168403065 /nfs/dbraw/zinc/40/30/65/168403065.db2.gz GAAVXTQOKMWIDF-ZCFIWIBFSA-N -1 0 184.195 0.582 50 0 in-vitro ACAARM C[C@@H](Sc1nc[nH]n1)C(=O)[O-] 8362803 168405114 /nfs/dbraw/zinc/40/51/14/168405114.db2.gz OWBRQFLNBAGCPU-GSVOUGTGSA-N -1 0 173.197 0.370 50 0 in-vitro ACAARM C[C@@H]1CCCN(C(=O)C(=O)[O-])C1 20185061 168418638 /nfs/dbraw/zinc/41/86/38/168418638.db2.gz PVOSNEINDNMSSD-ZCFIWIBFSA-N -1 0 171.196 0.330 50 0 in-vitro ACAARM C[C@@H]1COCC[C@H]1C(=O)[O-] 98210253 168460759 /nfs/dbraw/zinc/46/07/59/168460759.db2.gz CNDLZDNFSPMAQH-PHDIDXHHSA-N -1 0 144.170 0.744 50 0 in-vitro ACAARM C[C@@H]1C[C@@H]1C(=O)[O-] 1766073 168469347 /nfs/dbraw/zinc/46/93/47/168469347.db2.gz AYEGPMGNMOIHDL-DMTCNVIQSA-N -1 0 100.117 0.727 50 0 in-vitro ACAARM C[C@@H]1C[C@H](C(=O)[O-])CCO1 487530 168473348 /nfs/dbraw/zinc/47/33/48/168473348.db2.gz YKGYMBGOLZPBOL-PHDIDXHHSA-N -1 0 144.170 0.886 50 0 biogenic,in-vitro ACAARM C[C@@H]1C[C@H]1C(=O)[O-] 1766070 168475263 /nfs/dbraw/zinc/47/52/63/168475263.db2.gz AYEGPMGNMOIHDL-QWWZWVQMSA-N -1 0 100.117 0.727 50 0 in-vitro ACAARM C[C@@H]1OCC[C@@H]1C(=O)[O-] 72207355 168487417 /nfs/dbraw/zinc/48/74/17/168487417.db2.gz YXVATTQXDIZNEP-WHFBIAKZSA-N -1 0 130.143 0.496 50 0 ACAARM C[C@@](O)(C(=O)[O-])C(F)(F)F 2384161 168495738 /nfs/dbraw/zinc/49/57/38/168495738.db2.gz CTGJACFEVDCYMC-GSVOUGTGSA-N -1 0 158.075 0.384 50 0 in-vitro ACAARM C[C@@](O)(C(=O)[O-])C1CC1 40733718 168495909 /nfs/dbraw/zinc/49/59/09/168495909.db2.gz RSLBTTSLQYKDLV-LURJTMIESA-N -1 0 130.143 0.232 50 0 in-vitro ACAARM C[C@@](O)(C(=O)[O-])C1CCC1 82409235 168496394 /nfs/dbraw/zinc/49/63/94/168496394.db2.gz VJLDFXAZWOOAEN-ZETCQYMHSA-N -1 0 144.170 0.622 50 0 ACAARM C[C@@]1(C(=O)[O-])CCC(=O)N1C1CC1 218776159 168498710 /nfs/dbraw/zinc/49/87/10/168498710.db2.gz MROMYCSOSHTFJC-VIFPVBQESA-N -1 0 183.207 0.615 50 0 biogenic ACAARM C[C@@]1(C(=O)[O-])C[C@H]1F 34348316 168499080 /nfs/dbraw/zinc/49/90/80/168499080.db2.gz QQPAMTHUZUGCJI-NQXXGFSBSA-N -1 0 118.107 0.819 50 0 ACAARM C[C@@]1(C(=O)[O-])C[C@@H]1F 34348314 168499103 /nfs/dbraw/zinc/49/91/03/168499103.db2.gz QQPAMTHUZUGCJI-WVZVXSGGSA-N -1 0 118.107 0.819 50 0 ACAARM C[C@@]1(CCC(=O)[O-])CCC(=O)N1 75560844 168499420 /nfs/dbraw/zinc/49/94/20/168499420.db2.gz IYZLKGGASXHCNA-QMMMGPOBSA-N -1 0 171.196 0.520 50 0 in-vitro ACAARM C[C@H](C(=O)[O-])N1CCCC1=O 4298374 168514301 /nfs/dbraw/zinc/51/43/01/168514301.db2.gz SDWWBSPLLLYOJH-RXMQYKEDSA-N -1 0 157.169 0.082 50 0 in-vitro ACAARM C[C@H](C(=O)[O-])c1cc[nH]n1 80058497 168516826 /nfs/dbraw/zinc/51/68/26/168516826.db2.gz XZDSKXFVPQUCOL-BYPYZUCNSA-N -1 0 140.142 0.598 50 0 ACAARM C[C@H](C(=O)[O-])c1cncnc1 52886673 168517140 /nfs/dbraw/zinc/51/71/40/168517140.db2.gz SPIUQKSCPNMXLB-YFKPBYRVSA-N -1 0 152.153 0.665 50 0 in-vitro ACAARM C[C@H](C(=O)[O-])n1ccccc1=O 57791675 168517440 /nfs/dbraw/zinc/51/74/40/168517440.db2.gz AMGZVLCLCSDDBR-ZCFIWIBFSA-N -1 0 167.164 0.494 50 0 ACAARM C[C@H](C(=O)[O-])c1cnn(C)c1 44497281 168517705 /nfs/dbraw/zinc/51/77/05/168517705.db2.gz RAVRFCWUMKSDAN-YFKPBYRVSA-N -1 0 154.169 0.608 50 0 ACAARM C[C@H](CC(=O)[O-])n1cncn1 818923 168523128 /nfs/dbraw/zinc/52/31/28/168523128.db2.gz AUBVNSHIGBWECH-RXMQYKEDSA-N -1 0 155.157 0.314 50 0 ACAARM C[C@H](CCO)C(=O)[O-] 28001094 168526999 /nfs/dbraw/zinc/52/69/99/168526999.db2.gz JYTYEGKJKIXWOJ-SCSAIBSYSA-N -1 0 118.132 0.090 50 0 ACAARM C[C@H](CO)CC(=O)[O-] 6020365 168534980 /nfs/dbraw/zinc/53/49/80/168534980.db2.gz ZGYGEPZZMAXSKH-BYPYZUCNSA-N -1 0 118.132 0.090 50 0 endogenous,in-man ACAARM C[C@H](Cc1cnn(C)c1)C(=O)[O-] 50541265 168538083 /nfs/dbraw/zinc/53/80/83/168538083.db2.gz VRENFGFZLQYHLS-ZCFIWIBFSA-N -1 0 168.196 0.683 50 0 ACAARM C[C@H](Cn1ccnc1)C(=O)[O-] 19894155 168540374 /nfs/dbraw/zinc/54/03/74/168540374.db2.gz JKEHSSYAQUWUCK-ZCFIWIBFSA-N -1 0 154.169 0.604 50 0 ACAARM C[C@H](NC(=O)C1CCCC1)C(=O)[O-] 21951982 168562468 /nfs/dbraw/zinc/56/24/68/168562468.db2.gz WLHVFWMGYCZXDM-LURJTMIESA-N -1 0 185.223 0.766 50 0 in-vitro ACAARM C[C@H](NC(=O)c1cccs1)C(=O)[O-] 187614 168563500 /nfs/dbraw/zinc/56/35/00/168563500.db2.gz WJCDNMHHSJZLOQ-YFKPBYRVSA-N -1 0 199.231 0.951 50 0 ACAARM C[C@H](Nc1cccnc1)C(=O)[O-] 5141478 168572030 /nfs/dbraw/zinc/57/20/30/168572030.db2.gz WTKYBFQVZPCGAO-LURJTMIESA-N -1 0 166.180 0.967 50 0 ACAARM C[C@H](Nc1ncccn1)C(=O)[O-] 13536167 168573276 /nfs/dbraw/zinc/57/32/76/168573276.db2.gz BAWRRKZCBDUZKE-YFKPBYRVSA-N -1 0 167.168 0.362 50 0 ACAARM C[C@H](O)c1ncc(C(=O)[O-])s1 170687936 168587305 /nfs/dbraw/zinc/58/73/05/168587305.db2.gz YIVPVTFGZULOPO-VKHMYHEASA-N -1 0 173.193 0.895 50 0 ACAARM C[C@H](OC[C@H]1CCCO1)C(=O)[O-] 19429973 168587946 /nfs/dbraw/zinc/58/79/46/168587946.db2.gz BNCXIKWGIAISFC-NKWVEPMBSA-N -1 0 174.196 0.655 50 0 ACAARM C[C@H]1CCC[C@@H](C)N1C(=O)C(=O)[O-] 35320662 168608504 /nfs/dbraw/zinc/60/85/04/168608504.db2.gz UNYPMGDBBLOLHV-KNVOCYPGSA-N -1 0 185.223 0.861 50 0 in-vitro ACAARM C[C@H]1C[C@H](C(=O)[O-])CO1 95884087 168656786 /nfs/dbraw/zinc/65/67/86/168656786.db2.gz KXWUMIANQIGMCR-WHFBIAKZSA-N -1 0 130.143 0.496 50 0 in-vitro ACAARM C[C@H]1C[C@H](C(=O)[O-])N(C)C(=S)N1 19737105 168657210 /nfs/dbraw/zinc/65/72/10/168657210.db2.gz CDAJZCNTWUHNTF-CRCLSJGQSA-N -1 0 188.252 0.038 50 0 ACAARM C[C@H]1[C@@H](C(=O)[O-])C1(F)F 68577133 168675894 /nfs/dbraw/zinc/67/58/94/168675894.db2.gz AVEOEYKDGIQSBO-HRFVKAFMSA-N -1 0 136.097 0.972 50 0 ACAARM C[C@](N)(C(=O)[O-])C(F)F 38995522 168681784 /nfs/dbraw/zinc/68/17/84/168681784.db2.gz RKQHFEJWTUHAIH-SCSAIBSYSA-N -1 0 139.101 0.054 50 0 ACAARM C[C@](O)(C(=O)[O-])c1ccccn1 40733697 168683471 /nfs/dbraw/zinc/68/34/71/168683471.db2.gz GKVMFWFWNOKWOB-MRVPVSSYSA-N -1 0 167.164 0.374 50 0 in-vitro ACAARM C[C@](O)(CC(=O)[O-])C(F)(F)F 2579168 168683517 /nfs/dbraw/zinc/68/35/17/168683517.db2.gz JCJGOWYCFRASTM-BYPYZUCNSA-N -1 0 172.102 0.774 50 0 in-vitro ACAARM C[C@]1(C(=O)[O-])CCOC1 54634189 168684022 /nfs/dbraw/zinc/68/40/22/168684022.db2.gz FLZNEKJUIYLHAR-LURJTMIESA-N -1 0 130.143 0.498 50 0 in-vitro ACAARM C[C@]1(C(=O)[O-])CCC(=O)C1 39399444 168684491 /nfs/dbraw/zinc/68/44/91/168684491.db2.gz DSYSJIYHGXBBFE-ZETCQYMHSA-N -1 0 142.154 0.830 50 0 ACAARM C[C@]1(C(=O)[O-])C[C@H]1F 34348315 168685036 /nfs/dbraw/zinc/68/50/36/168685036.db2.gz QQPAMTHUZUGCJI-WUJLRWPWSA-N -1 0 118.107 0.819 50 0 ACAARM Cc1[nH]c(=O)c(C(=O)[O-])c2c1CCC2 82388393 168695945 /nfs/dbraw/zinc/69/59/45/168695945.db2.gz BBQGDSOAFDYHAV-UHFFFAOYSA-N -1 0 193.202 0.870 50 0 ACAARM Cc1[nH]c(=O)[nH]c(=S)c1C(=O)[O-] 38478065 168696646 /nfs/dbraw/zinc/69/66/46/168696646.db2.gz GESVWGIGCZOZDZ-UHFFFAOYSA-N -1 0 186.192 0.439 50 0 ACAARM Cc1[nH]c(=O)ccc1C(=O)[O-] 26459952 168697807 /nfs/dbraw/zinc/69/78/07/168697807.db2.gz AHBQPFRWFDTJNE-UHFFFAOYSA-N -1 0 153.137 0.382 50 0 in-vitro ACAARM Cc1c(C(=O)[O-])cnc2ncnn12 12321119 168705538 /nfs/dbraw/zinc/70/55/38/168705538.db2.gz FWOKDIPFAIFLOF-UHFFFAOYSA-N -1 0 178.151 0.131 50 0 in-vitro ACAARM Cc1c(C)[n+]([O-])cn1CCC(=O)[O-] 95532067 168706720 /nfs/dbraw/zinc/70/67/20/168706720.db2.gz LSQSHWFVIYKYSB-UHFFFAOYSA-N -1 0 184.195 0.213 50 0 ACAARM Cc1c(C)[n+]([O-])cn1[C@@H](C)C(=O)[O-] 8992384 168706770 /nfs/dbraw/zinc/70/67/70/168706770.db2.gz TZGFUTUVAGFAQT-ZETCQYMHSA-N -1 0 184.195 0.384 50 0 ACAARM Cc1c(Cl)cnn1CC(=O)[O-] 2549476 168710031 /nfs/dbraw/zinc/71/00/31/168710031.db2.gz QQVQLBWLSRYPHC-UHFFFAOYSA-N -1 0 174.587 0.930 50 0 in-vitro ACAARM Cc1cc(=O)c(C(=O)[O-])c(C)[nH]1 1735239 168725602 /nfs/dbraw/zinc/72/56/02/168725602.db2.gz SXBRRFLLEOHXIO-UHFFFAOYSA-N -1 0 167.164 0.690 50 0 ACAARM Cc1cc(C)n([O-])c(=O)c1 1720 168747189 /nfs/dbraw/zinc/74/71/89/168747189.db2.gz QVWDCUMRWIBGJX-UHFFFAOYSA-N -1 0 139.154 0.702 50 0 in-man ACAARM Cc1cc(C)n(CCC(=O)[O-])n1 2568846 168747995 /nfs/dbraw/zinc/74/79/95/168747995.db2.gz PKTDVEIIOHCFMB-UHFFFAOYSA-N -1 0 168.196 0.975 50 0 in-vitro ACAARM Cc1cc(C)n2c(C(=O)[O-])nnc2n1 873833 168748379 /nfs/dbraw/zinc/74/83/79/168748379.db2.gz YFTGQBVYIOJXMV-UHFFFAOYSA-N -1 0 192.178 0.439 50 0 in-vitro ACAARM Cc1cc(C)nc([N-]c2nc[nH]n2)n1 18266495 168748440 /nfs/dbraw/zinc/74/84/40/168748440.db2.gz MMSIVQIXXGYBPC-UHFFFAOYSA-N -1 0 190.210 0.955 50 0 ACAARM Cc1cc(C)nc(N[C@@H](C)C(=O)[O-])n1 1907102 168748742 /nfs/dbraw/zinc/74/87/42/168748742.db2.gz FNZKPOPRRBXSAY-ZETCQYMHSA-N -1 0 195.222 0.978 50 0 ACAARM Cc1cc(C=O)[nH]c1C(=O)[O-] 34628565 168751735 /nfs/dbraw/zinc/75/17/35/168751735.db2.gz HAECHZMQFYEKKN-UHFFFAOYSA-N -1 0 153.137 0.834 50 0 ACAARM Cc1cc(CC(=O)[O-])no1 20270433 168752097 /nfs/dbraw/zinc/75/20/97/168752097.db2.gz UNFVEYMEZRVVOB-UHFFFAOYSA-N -1 0 141.126 0.610 50 0 in-vitro ACAARM Cc1cc(CC(=O)[O-])nn1C 41167204 168752107 /nfs/dbraw/zinc/75/21/07/168752107.db2.gz PBFGFKLGTACPNX-UHFFFAOYSA-N -1 0 154.169 0.356 50 0 in-vitro ACAARM Cc1cc(COCC(=O)[O-])no1 12398798 168758404 /nfs/dbraw/zinc/75/84/04/168758404.db2.gz RSQLCHFZSZYIEK-UHFFFAOYSA-N -1 0 171.152 0.584 50 0 in-vitro ACAARM Cc1cc(N)c(C(=O)[O-])cc1O 96028999 168764310 /nfs/dbraw/zinc/76/43/10/168764310.db2.gz YZUKNPZJZZSSEW-UHFFFAOYSA-N -1 0 167.164 0.981 50 0 in-vitro ACAARM Cc1cc(=O)c(C(=O)[O-])c[nH]1 2525186 168773748 /nfs/dbraw/zinc/77/37/48/168773748.db2.gz AOJLDZLRTUWFFY-UHFFFAOYSA-N -1 0 153.137 0.794 50 0 biogenic,in-vitro ACAARM Cc1cc(O)cc(=O)n1[C@@H](C)C(=O)[O-] 11770336 168774700 /nfs/dbraw/zinc/77/47/00/168774700.db2.gz FKYJREKCAWKWJX-LURJTMIESA-N -1 0 197.190 0.508 50 0 biogenic ACAARM Cc1cc(SCC(=O)[O-])ncn1 1286546 168777272 /nfs/dbraw/zinc/77/72/72/168777272.db2.gz CFSNFUIDTYQLSG-UHFFFAOYSA-N -1 0 184.220 0.962 50 0 ACAARM Cc1cc(=O)n2[n-]c(C)cc2n1 2558019 168784383 /nfs/dbraw/zinc/78/43/83/168784383.db2.gz UCUMKKHYHUXXSD-UHFFFAOYSA-N -1 0 163.180 0.639 50 0 ACAARM Cc1cc2c(C(=O)[O-])ncnc2[nH]1 97758526 168785844 /nfs/dbraw/zinc/78/58/44/168785844.db2.gz REYKGBWXYPDCBV-UHFFFAOYSA-N -1 0 177.163 0.965 50 0 ACAARM Cc1cc2cnc(C(=O)[O-])nc2[nH]1 238514733 168789510 /nfs/dbraw/zinc/78/95/10/168789510.db2.gz VCNUBWYXXWIHFK-UHFFFAOYSA-N -1 0 177.163 0.965 50 0 ACAARM Cc1cc2[nH]c(=O)c(C(=O)[O-])cn2n1 47843995 168790925 /nfs/dbraw/zinc/79/09/25/168790925.db2.gz RQKJPXDXWVKVSM-UHFFFAOYSA-N -1 0 193.162 0.442 50 0 ACAARM Cc1cc2nccc(C(=O)[O-])n2n1 82398497 168791565 /nfs/dbraw/zinc/79/15/65/168791565.db2.gz RPDNYRSXVUZMTB-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 ACAARM Cc1ccc(-c2n[nH]c(=O)[n-]2)cc1N 42040514 168794743 /nfs/dbraw/zinc/79/47/43/168794743.db2.gz LHDQGIBOUWGEEL-UHFFFAOYSA-N -1 0 190.206 0.656 50 0 in-vitro ACAARM Cc1ccc(C(=O)NCC(=O)[O-])o1 376450 168800129 /nfs/dbraw/zinc/80/01/29/168800129.db2.gz HNRBJZLVOGEZNK-UHFFFAOYSA-N -1 0 183.163 0.402 50 0 ACAARM Cc1ccc(C(=O)NCC(=O)[O-])s1 3276941 168800658 /nfs/dbraw/zinc/80/06/58/168800658.db2.gz ABACPIACDWJIOD-UHFFFAOYSA-N -1 0 199.231 0.871 50 0 in-vitro ACAARM Cc1ccc(C(=O)[O-])c(=O)n1C 8803703 168801266 /nfs/dbraw/zinc/80/12/66/168801266.db2.gz VNVVNIRZCHXSGD-UHFFFAOYSA-N -1 0 167.164 0.392 50 0 in-vitro ACAARM Cc1ccc(C(=O)[O-])[nH]c1=O 34235495 168801327 /nfs/dbraw/zinc/80/13/27/168801327.db2.gz NYYNYEHQYYKGFO-UHFFFAOYSA-N -1 0 153.137 0.382 50 0 in-vitro ACAARM Cc1ccc(C(=O)[O-])c(=O)[nH]1 8580768 168801472 /nfs/dbraw/zinc/80/14/72/168801472.db2.gz XRIHTJYXIHOBDQ-UHFFFAOYSA-N -1 0 153.137 0.794 50 0 in-vitro ACAARM Cc1ccc([O-])c[n+]1[O-] 395008 168830163 /nfs/dbraw/zinc/83/01/63/168830163.db2.gz RFESWJXQFMZDBQ-UHFFFAOYSA-N -1 0 125.127 0.334 50 0 in-vitro ACAARM Cc1ccc2c([O-])cc(=O)[nH]c2n1 5387324 168846556 /nfs/dbraw/zinc/84/65/56/168846556.db2.gz VMIYAOXAGCGBLN-UHFFFAOYSA-N -1 0 176.175 0.937 50 0 ACAARM Cc1ccc2nnc(C(=O)[O-])n2c1 84303076 168856949 /nfs/dbraw/zinc/85/69/49/168856949.db2.gz VZRUPXWFKLFYTP-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 ACAARM Cc1cccc(C(=O)NCC(=O)[O-])c1 83665 168861337 /nfs/dbraw/zinc/86/13/37/168861337.db2.gz YKAKNMHEIJUKEX-UHFFFAOYSA-N -1 0 193.202 0.809 50 0 endogenous,in-man ACAARM Cc1cccc(NC(=O)C(=O)[O-])n1 5589872 168867094 /nfs/dbraw/zinc/86/70/94/168867094.db2.gz JFRJFGDUOKKSSI-UHFFFAOYSA-N -1 0 180.163 0.413 50 0 ACAARM Cc1cccn(CC(=O)[O-])c1=O 31892624 168883827 /nfs/dbraw/zinc/88/38/27/168883827.db2.gz CIJDGSBMVPUFQD-UHFFFAOYSA-N -1 0 167.164 0.241 50 0 in-vitro ACAARM Cc1cccn2c(C(=O)[O-])nnc12 72417658 168883984 /nfs/dbraw/zinc/88/39/84/168883984.db2.gz AHXBMTJPLJBKHO-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 ACAARM Cc1cccnc1[C@@H](O)C(=O)[O-] 21985045 168886366 /nfs/dbraw/zinc/88/63/66/168886366.db2.gz ASUAHMTWEIFRSY-SSDOTTSWSA-N -1 0 167.164 0.508 50 0 in-vitro ACAARM Cc1cccnc1S(=O)(=O)[O-] 6088373 168886830 /nfs/dbraw/zinc/88/68/30/168886830.db2.gz PQDKQNSTGLBIAT-UHFFFAOYSA-N -1 0 173.193 0.637 50 0 in-vitro ACAARM Cc1ccn2ncc(C(=O)[O-])c2n1 57218563 168887548 /nfs/dbraw/zinc/88/75/48/168887548.db2.gz CADNVJNUYBVVFU-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 in-vitro ACAARM Cc1ccn([C@@H](C)C(=O)[O-])n1 2731889 168888053 /nfs/dbraw/zinc/88/80/53/168888053.db2.gz DITJIAJNAOGEPM-LURJTMIESA-N -1 0 154.169 0.837 50 0 in-vitro ACAARM Cc1ccn(CCC(=O)[O-])n1 266938 168888056 /nfs/dbraw/zinc/88/80/56/168888056.db2.gz FPLLCFQUZAEVIE-UHFFFAOYSA-N -1 0 154.169 0.666 50 0 in-vitro ACAARM Cc1ccn([C@H](C)C(=O)[O-])n1 2549496 168888212 /nfs/dbraw/zinc/88/82/12/168888212.db2.gz DITJIAJNAOGEPM-ZCFIWIBFSA-N -1 0 154.169 0.837 50 0 in-vitro ACAARM Cc1ccnn1C[C@@H](C)C(=O)[O-] 13997899 168892749 /nfs/dbraw/zinc/89/27/49/168892749.db2.gz NUSRGUFJUPNVPK-ZCFIWIBFSA-N -1 0 168.196 0.912 50 0 ACAARM Cc1ccnn1C[C@H](C)C(=O)[O-] 13997896 168893303 /nfs/dbraw/zinc/89/33/03/168893303.db2.gz NUSRGUFJUPNVPK-LURJTMIESA-N -1 0 168.196 0.912 50 0 ACAARM Cc1cn(C)nc1C(=O)[O-] 33836202 168896816 /nfs/dbraw/zinc/89/68/16/168896816.db2.gz WYCQFCGAORZRDX-UHFFFAOYSA-N -1 0 140.142 0.427 50 0 ACAARM Cc1cn([C@@H](C)C(=O)[O-])nc1N 69760294 168898566 /nfs/dbraw/zinc/89/85/66/168898566.db2.gz OYCHWDRLNJRKHH-YFKPBYRVSA-N -1 0 169.184 0.419 50 0 ACAARM Cc1cn2c(C(=O)[O-])nnc2cn1 255187234 168899493 /nfs/dbraw/zinc/89/94/93/168899493.db2.gz CDXWVIFZPUYAKG-UHFFFAOYSA-N -1 0 178.151 0.131 50 0 ACAARM Cc1cnc(C(=O)[O-])c(N)n1 1870404 168900993 /nfs/dbraw/zinc/90/09/93/168900993.db2.gz VUWIQUHYWDRRGC-UHFFFAOYSA-N -1 0 153.141 0.065 50 0 in-vitro ACAARM Cc1cnc2n1C[C@@H](C(=O)[O-])CC2 82396672 168911101 /nfs/dbraw/zinc/91/11/01/168911101.db2.gz NYVOMKQXQGBNRL-ZETCQYMHSA-N -1 0 180.207 0.839 50 0 ACAARM Cc1cnn(C)c1CC(=O)[O-] 82407136 168914451 /nfs/dbraw/zinc/91/44/51/168914451.db2.gz BOQRPUJVMKCTLT-UHFFFAOYSA-N -1 0 154.169 0.356 50 0 ACAARM Cc1cnn2cc(C(=O)[O-])cnc12 98213909 168915343 /nfs/dbraw/zinc/91/53/43/168915343.db2.gz XUYALRLUDMXOOG-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 ACAARM Cc1cnnc(C(=O)[O-])c1 82410716 168915942 /nfs/dbraw/zinc/91/59/42/168915942.db2.gz AZJKROFAZZLKRH-UHFFFAOYSA-N -1 0 138.126 0.483 50 0 in-vitro ACAARM Cc1[nH]nc(C(=O)[O-])c1C 32302997 168924053 /nfs/dbraw/zinc/92/40/53/168924053.db2.gz URZZLPLGTZFNST-UHFFFAOYSA-N -1 0 140.142 0.725 50 0 in-vitro ACAARM Cc1n[nH]c(=O)c(C(=O)[O-])c1C 20280880 168924268 /nfs/dbraw/zinc/92/42/68/168924268.db2.gz PEEUHPHVIGBEJW-UHFFFAOYSA-N -1 0 168.152 0.085 50 0 ACAARM Cc1[nH]nc2cc(C(=O)[O-])ncc12 82398503 168925353 /nfs/dbraw/zinc/92/53/53/168925353.db2.gz USZBZOWDWDEAQW-UHFFFAOYSA-N -1 0 177.163 0.965 50 0 ACAARM Cc1nc(SCCC(=O)[O-])n[nH]1 20396132 168925410 /nfs/dbraw/zinc/92/54/10/168925410.db2.gz FCSMOXUAVKGBDP-UHFFFAOYSA-N -1 0 187.224 0.680 50 0 ACAARM Cc1n[nH]c(C)c1S(=O)(=O)[O-] 2810141 168926322 /nfs/dbraw/zinc/92/63/22/168926322.db2.gz XWDFGELFGLFBNB-UHFFFAOYSA-N -1 0 176.197 0.273 50 0 in-vitro ACAARM Cc1nc(CC(=O)[O-])co1 14988220 168936544 /nfs/dbraw/zinc/93/65/44/168936544.db2.gz NIIQFRPJZYDYBT-UHFFFAOYSA-N -1 0 141.126 0.610 50 0 in-vitro ACAARM Cc1nc(Cl)nn1CC(=O)[O-] 217043861 168943408 /nfs/dbraw/zinc/94/34/08/168943408.db2.gz YGDJMQHJDWHOQE-UHFFFAOYSA-N -1 0 175.575 0.325 50 0 ACAARM Cc1nc(N)sc1C(=O)[O-] 356411 168946974 /nfs/dbraw/zinc/94/69/74/168946974.db2.gz QCVFVGONDMKXEE-UHFFFAOYSA-N -1 0 158.182 0.732 50 0 in-vitro ACAARM Cc1nc(N)sc1CC(=O)[O-] 20095044 168947715 /nfs/dbraw/zinc/94/77/15/168947715.db2.gz LLGKNBNMTYLSJD-UHFFFAOYSA-N -1 0 172.209 0.661 50 0 in-vitro ACAARM Cc1[nH]c(=S)ncc1C(=O)[O-] 6921730 168950035 /nfs/dbraw/zinc/95/00/35/168950035.db2.gz NLSOBDKKOMFARK-UHFFFAOYSA-N -1 0 170.193 0.772 50 0 ACAARM Cc1nc2c(C(=O)[O-])ccnc2[nH]1 89157423 168952704 /nfs/dbraw/zinc/95/27/04/168952704.db2.gz CDKPOCJEKAUMMH-UHFFFAOYSA-N -1 0 177.163 0.965 50 0 in-vitro ACAARM Cc1nc2ccc(C(=O)[O-])cn2n1 96844206 168957340 /nfs/dbraw/zinc/95/73/40/168957340.db2.gz GHPWVWLBSQNYIC-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 ACAARM Cc1nc2cccc(C(=O)[O-])n2n1 82749793 168957825 /nfs/dbraw/zinc/95/78/25/168957825.db2.gz DGFMYTLETPUYHD-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 ACAARM Cc1nc2nc(C(=O)[O-])cc(C)n2n1 96118853 168959654 /nfs/dbraw/zinc/95/96/54/168959654.db2.gz FMLUERGNXLNXCY-UHFFFAOYSA-N -1 0 192.178 0.439 50 0 ACAARM Cc1nc2n(n1)C[C@@H](C(=O)[O-])CC2 82751033 168960721 /nfs/dbraw/zinc/96/07/21/168960721.db2.gz WJFSKZXMOJIHHI-LURJTMIESA-N -1 0 181.195 0.234 50 0 ACAARM Cc1nc2ncnn2cc1C(=O)[O-] 72416331 168961063 /nfs/dbraw/zinc/96/10/63/168961063.db2.gz IDQTXPQXPMISMH-UHFFFAOYSA-N -1 0 178.151 0.131 50 0 ACAARM Cc1ncc(C(=O)[O-])cn1 14593173 168962171 /nfs/dbraw/zinc/96/21/71/168962171.db2.gz NMGIXZFBQPETOK-UHFFFAOYSA-N -1 0 138.126 0.483 50 0 in-vitro ACAARM Cc1ncc(/C=C/C(=O)[O-])cn1 26505423 168962348 /nfs/dbraw/zinc/96/23/48/168962348.db2.gz OZHUYBOQUUSRRA-NSCUHMNNSA-N -1 0 164.164 0.883 50 0 ACAARM Cc1ncc(C(=O)[O-])c(C)n1 4967340 168962382 /nfs/dbraw/zinc/96/23/82/168962382.db2.gz FEFGZJBHDQRFOS-UHFFFAOYSA-N -1 0 152.153 0.792 50 0 in-vitro ACAARM Cc1ncnc(C)c1C(=O)[O-] 16124083 168977780 /nfs/dbraw/zinc/97/77/80/168977780.db2.gz SBJRXHBKPCHGQY-UHFFFAOYSA-N -1 0 152.153 0.792 50 0 in-vitro ACAARM Cc1nn(C)c(C(=O)[O-])c1C 82842942 168981229 /nfs/dbraw/zinc/98/12/29/168981229.db2.gz WOPRYIVMIKGIGV-UHFFFAOYSA-N -1 0 154.169 0.735 50 0 in-vitro ACAARM Cc1nn(C)c(F)c1C(=O)[O-] 66452795 168984120 /nfs/dbraw/zinc/98/41/20/168984120.db2.gz HTMQNNFTTWLPIE-UHFFFAOYSA-N -1 0 158.132 0.566 50 0 ACAARM Cc1nn(CC(=O)[O-])c2ncccc12 20349071 168985567 /nfs/dbraw/zinc/98/55/67/168985567.db2.gz IOVXRMSVGNLWGP-UHFFFAOYSA-N -1 0 191.190 0.824 50 0 in-vitro ACAARM Cc1nn(CC(=O)[O-])cc1Cl 2549474 168986320 /nfs/dbraw/zinc/98/63/20/168986320.db2.gz GKOXLQBPFJJJGU-UHFFFAOYSA-N -1 0 174.587 0.930 50 0 in-vitro ACAARM Cc1nn(C)cc1[C@@H](C)C(=O)[O-] 82853466 168986325 /nfs/dbraw/zinc/98/63/25/168986325.db2.gz FDXHXPZBABPMQV-RXMQYKEDSA-N -1 0 168.196 0.917 50 0 ACAARM Cc1nn([C@@H]2CCOC2)cc1C(=O)[O-] 70706491 168987895 /nfs/dbraw/zinc/98/78/95/168987895.db2.gz IDIIPFGIBWQHHX-SSDOTTSWSA-N -1 0 196.206 0.851 50 0 ACAARM Cc1nn2cccnc2c1C(=O)[O-] 4384307 168987920 /nfs/dbraw/zinc/98/79/20/168987920.db2.gz IRJAFYDJCLVTRN-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 in-vitro ACAARM Cc1nnc(CCC(=O)[O-])o1 19780296 168988824 /nfs/dbraw/zinc/98/88/24/168988824.db2.gz CXFLYPMEODYQPJ-UHFFFAOYSA-N -1 0 156.141 0.395 50 0 in-vitro ACAARM Cc1nnc(C(=O)[O-])o1 2559696 168990396 /nfs/dbraw/zinc/99/03/96/168990396.db2.gz QPXQPPXGTQABCW-UHFFFAOYSA-N -1 0 128.087 0.076 50 0 in-vitro ACAARM Cc1nnc(COCC(=O)[O-])s1 199466479 168990830 /nfs/dbraw/zinc/99/08/30/168990830.db2.gz UOUHRXHPHKINQG-UHFFFAOYSA-N -1 0 188.208 0.448 50 0 ACAARM Cc1nnc(SCC(=O)[O-])o1 4559495 168993405 /nfs/dbraw/zinc/99/34/05/168993405.db2.gz OGZGEDAMVAUHEP-UHFFFAOYSA-N -1 0 174.181 0.555 50 0 in-vitro ACAARM Cc1nnc2c(C(=O)[O-])cccn12 14988023 168995234 /nfs/dbraw/zinc/99/52/34/168995234.db2.gz VNDVVNLWDIPHAN-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 ACAARM Cc1nnc2n1C[C@H](C(=O)[O-])CC2 39947094 168995767 /nfs/dbraw/zinc/99/57/67/168995767.db2.gz BSCMOTNOTCLFAK-ZCFIWIBFSA-N -1 0 181.195 0.234 50 0 ACAARM Cc1nnc2n1CCC[C@H]2C(=O)[O-] 74302702 168995843 /nfs/dbraw/zinc/99/58/43/168995843.db2.gz QNTKYIFTDGWSBF-ZCFIWIBFSA-N -1 0 181.195 0.549 50 0 ACAARM Cc1nnc2n1CC[C@@H]2C(=O)[O-] 107121103 168995933 /nfs/dbraw/zinc/99/59/33/168995933.db2.gz MKFGJRWRZDCEHR-YFKPBYRVSA-N -1 0 167.168 0.158 50 0 ACAARM Cc1noc(C(=O)[O-])c1C=O 39062724 168997136 /nfs/dbraw/zinc/99/71/36/168997136.db2.gz BFNONMTUKUIPNX-UHFFFAOYSA-N -1 0 155.109 0.494 50 0 ACAARM Cc1nnsc1C(=O)[O-] 1235059 168997596 /nfs/dbraw/zinc/99/75/96/168997596.db2.gz NHHQOYLPBUYHQU-UHFFFAOYSA-N -1 0 144.155 0.545 50 0 in-vitro ACAARM Cc1noc(C)c1[S@@](=O)[O-] 34319625 168998429 /nfs/dbraw/zinc/99/84/29/168998429.db2.gz SHNRIAXURNRMEM-UHFFFAOYSA-N -1 0 161.182 0.872 50 0 ACAARM Cc1noc(CSCC(=O)[O-])n1 20253563 169000728 /nfs/dbraw/zinc/00/07/28/169000728.db2.gz PMVBDCGUQYNZPY-UHFFFAOYSA-N -1 0 188.208 0.696 50 0 in-vitro ACAARM Cc1nc(=S)o[n-]1 57218479 169000762 /nfs/dbraw/zinc/00/07/62/169000762.db2.gz XCUUXCDIVKRONM-UHFFFAOYSA-N -1 0 116.145 0.667 50 0 ACAARM Cc1noc(N)c1C(=O)[O-] 1078141 169001082 /nfs/dbraw/zinc/00/10/82/169001082.db2.gz CNZBKZVKOBKIOR-UHFFFAOYSA-N -1 0 142.114 0.263 50 0 in-vitro ACAARM Cc1nc(=O)o[n-]1 33975147 169001307 /nfs/dbraw/zinc/00/13/07/169001307.db2.gz RKRLQDJTVWZXMM-UHFFFAOYSA-N -1 0 100.077 0.084 50 0 in-vitro ACAARM Cc1nocc1CC(=O)[O-] 82410125 169002920 /nfs/dbraw/zinc/00/29/20/169002920.db2.gz BQPPLPCARCAHEG-UHFFFAOYSA-N -1 0 141.126 0.610 50 0 ACAARM Cc1nocc1C(=O)[O-] 2244220 169003070 /nfs/dbraw/zinc/00/30/70/169003070.db2.gz YBLSBWHFPXDRHC-UHFFFAOYSA-N -1 0 127.099 0.681 50 0 in-vitro ACAARM Cc1nonc1CSCC(=O)[O-] 4384220 169004189 /nfs/dbraw/zinc/00/41/89/169004189.db2.gz PNNIHSFKFPYVMU-UHFFFAOYSA-N -1 0 188.208 0.696 50 0 ACAARM Cc1nsc(N)c1C(=O)[O-] 3349006 169004289 /nfs/dbraw/zinc/00/42/89/169004289.db2.gz AQBUEVXOULPURO-UHFFFAOYSA-N -1 0 158.182 0.732 50 0 ACAARM Cc1nonc1CC(=O)[O-] 801648 169005215 /nfs/dbraw/zinc/00/52/15/169005215.db2.gz KTQDLOCXIKPNTI-UHFFFAOYSA-N -1 0 142.114 0.005 50 0 in-vitro ACAARM Cc1nonc1C(=O)[O-] 1304634 169005328 /nfs/dbraw/zinc/00/53/28/169005328.db2.gz GAIAHHRZVGJYQW-UHFFFAOYSA-N -1 0 128.087 0.076 50 0 in-vitro ACAARM Cc1nsc(N)c1S(=O)(=O)[O-] 66308992 169005724 /nfs/dbraw/zinc/00/57/24/169005724.db2.gz QMTYNEHTQXCVQL-UHFFFAOYSA-N -1 0 194.237 0.280 50 0 ACAARM Cc1nsc(C(=O)[O-])c1N 8700303 169005832 /nfs/dbraw/zinc/00/58/32/169005832.db2.gz LBAJXFHZXYACIP-UHFFFAOYSA-N -1 0 158.182 0.732 50 0 ACAARM Cc1oc(C(=O)[O-])cc(=O)c1C 3120579 169007142 /nfs/dbraw/zinc/00/71/42/169007142.db2.gz FDBZURJIEXDCCQ-UHFFFAOYSA-N -1 0 168.148 0.955 50 0 ACAARM Cc1oc(=O)ccc1C(=O)[O-] 214457660 169007273 /nfs/dbraw/zinc/00/72/73/169007273.db2.gz SFORAEUKIGXMPR-UHFFFAOYSA-N -1 0 154.121 0.646 50 0 ACAARM Cc1oc(C(=O)[O-])cc1CO 34552589 169007349 /nfs/dbraw/zinc/00/73/49/169007349.db2.gz KCRPFOPFFMDNKH-UHFFFAOYSA-N -1 0 156.137 0.779 50 0 ACAARM Cc1nscc1S(=O)(=O)[O-] 91695988 169007378 /nfs/dbraw/zinc/00/73/78/169007378.db2.gz AQDSGGYHULLRNB-UHFFFAOYSA-N -1 0 179.222 0.698 50 0 ACAARM Cc1nsnc1C(=O)[O-] 38804045 169007812 /nfs/dbraw/zinc/00/78/12/169007812.db2.gz UCOVZUMWLKAMJT-UHFFFAOYSA-N -1 0 144.155 0.545 50 0 ACAARM Cc1oc(CO)cc1C(=O)[O-] 8037211 169009793 /nfs/dbraw/zinc/00/97/93/169009793.db2.gz CUGVJULTCGYVRR-UHFFFAOYSA-N -1 0 156.137 0.779 50 0 in-vitro ACAARM Cc1oc2nc[nH]c(=O)c2c1C(=O)[O-] 3888365 169009978 /nfs/dbraw/zinc/00/99/78/169009978.db2.gz FUUXILGTYMNJST-UHFFFAOYSA-N -1 0 194.146 0.523 50 0 ACAARM Cc1occc(=O)c1OCC(=O)[O-] 36274432 169010149 /nfs/dbraw/zinc/01/01/49/169010149.db2.gz ISXPTVSFDRDTPI-UHFFFAOYSA-N -1 0 184.147 0.412 50 0 ACAARM Cc1occc1C(=O)NCC(=O)[O-] 22145529 169011458 /nfs/dbraw/zinc/01/14/58/169011458.db2.gz PLBRTLVOUUQEQA-UHFFFAOYSA-N -1 0 183.163 0.402 50 0 in-vitro ACAARM Cc1oncc1CC(=O)[O-] 82410135 169012408 /nfs/dbraw/zinc/01/24/08/169012408.db2.gz UBECZHKPAWUAEH-UHFFFAOYSA-N -1 0 141.126 0.610 50 0 ACAARM Cc1oncc1C(=O)[O-] 1318759 169012537 /nfs/dbraw/zinc/01/25/37/169012537.db2.gz VQBXUKGMJCPBMF-UHFFFAOYSA-N -1 0 127.099 0.681 50 0 in-vitro ACAARM Cc1o[n-]c(=O)c1C 16974812 169012558 /nfs/dbraw/zinc/01/25/58/169012558.db2.gz KIJKSVJGPLKILI-UHFFFAOYSA-N -1 0 113.116 0.997 50 0 in-vitro ACAARM Cc1oncc1C(=O)N[C@@H](C)C(=O)[O-] 21954906 169012757 /nfs/dbraw/zinc/01/27/57/169012757.db2.gz YSYLFZOZFKUSCO-BYPYZUCNSA-N -1 0 198.178 0.186 50 0 in-vitro ACAARM Cc1onc(C(=O)[O-])c1C 2552488 169012879 /nfs/dbraw/zinc/01/28/79/169012879.db2.gz KLPASEZGNSBTBD-UHFFFAOYSA-N -1 0 141.126 0.990 50 0 in-vitro ACAARM Cc1ocnc1C(=O)[O-] 4960920 169013165 /nfs/dbraw/zinc/01/31/65/169013165.db2.gz QIACATCUODRSLS-UHFFFAOYSA-N -1 0 127.099 0.681 50 0 in-vitro ACAARM Cc1o[n-]c(=O)c1C(=O)O 14980361 169013690 /nfs/dbraw/zinc/01/36/90/169013690.db2.gz HLHAFGCOLXNPNR-UHFFFAOYSA-N -1 0 143.098 0.387 50 0 ACAARM Cc1oncc1C(=O)N[C@H](C)C(=O)[O-] 21954902 169013791 /nfs/dbraw/zinc/01/37/91/169013791.db2.gz YSYLFZOZFKUSCO-SCSAIBSYSA-N -1 0 198.178 0.186 50 0 in-vitro ACAARM Cc1onc(C(=O)[O-])c1CO 34925277 169013943 /nfs/dbraw/zinc/01/39/43/169013943.db2.gz GQAVZNPQIZLWLC-UHFFFAOYSA-N -1 0 157.125 0.174 50 0 in-vitro ACAARM Cc1sc(=O)n(CC(=O)[O-])c1C 21950106 169014849 /nfs/dbraw/zinc/01/48/49/169014849.db2.gz VFVAZHGVEQMWAY-UHFFFAOYSA-N -1 0 187.220 0.611 50 0 in-vitro ACAARM Cc1onnc1C(=O)[O-] 16124623 169015276 /nfs/dbraw/zinc/01/52/76/169015276.db2.gz PFUSBSVMWUIMFR-UHFFFAOYSA-N -1 0 128.087 0.076 50 0 ACAARM Cc1sc(N)nc1C(=O)[O-] 1433399 169015567 /nfs/dbraw/zinc/01/55/67/169015567.db2.gz BAANOAVDEBKXEY-UHFFFAOYSA-N -1 0 158.182 0.732 50 0 in-vitro ACAARM CC1SC(C(=O)[O-])=NC1=O 13822637 169015633 /nfs/dbraw/zinc/01/56/33/169015633.db2.gz XWZZGBAAPWOSNW-UHFFFAOYSA-N -1 0 159.166 0.855 50 0 ACAARM Cc1snnc1C(=O)[O-] 1416854 169016784 /nfs/dbraw/zinc/01/67/84/169016784.db2.gz ZLJIFINJKVSIRN-UHFFFAOYSA-N -1 0 144.155 0.545 50 0 in-vitro ACAARM Cn1[n-]c(C2CC2)cc1=O 20780205 169027545 /nfs/dbraw/zinc/02/75/45/169027545.db2.gz DFMGFFMFDKIPBF-UHFFFAOYSA-N -1 0 138.170 0.591 50 0 ACAARM Cn1[n-]c(=O)nc1-c1cccnc1 238856601 169028299 /nfs/dbraw/zinc/02/82/99/169028299.db2.gz WKPIKTVCDKISPQ-UHFFFAOYSA-N -1 0 176.179 0.170 50 0 ACAARM Cn1c(=O)[nH]c2cc(C(=O)[O-])ccc21 19843470 169028728 /nfs/dbraw/zinc/02/87/28/169028728.db2.gz NXLLJAFDWSUDJZ-UHFFFAOYSA-N -1 0 192.174 0.565 50 0 in-vitro ACAARM Cn1[n-]cc2c(=O)nc(Cl)nc1-2 100367670 169028951 /nfs/dbraw/zinc/02/89/51/169028951.db2.gz GKPQKFYIPCBZGJ-UHFFFAOYSA-N -1 0 184.586 0.262 50 0 ACAARM Cn1c(=O)[nH]c2cccc(C(=O)[O-])c21 75946250 169029740 /nfs/dbraw/zinc/02/97/40/169029740.db2.gz MNYCZJWCVWYGEI-UHFFFAOYSA-N -1 0 192.174 0.565 50 0 in-vitro ACAARM Cn1c(=O)[nH]c2ccc(C(=O)[O-])cc21 82164485 169029751 /nfs/dbraw/zinc/02/97/51/169029751.db2.gz QNGRDARNLFTZBH-UHFFFAOYSA-N -1 0 192.174 0.565 50 0 in-vitro ACAARM Cn1c(=O)oc2c(C(=O)[O-])cccc21 84311242 169029837 /nfs/dbraw/zinc/02/98/37/169029837.db2.gz KZUACDDPWCQMEY-UHFFFAOYSA-N -1 0 193.158 0.830 50 0 in-vitro ACAARM Cn1c(=O)oc2ccc(C(=O)[O-])cc21 13536100 169029855 /nfs/dbraw/zinc/02/98/55/169029855.db2.gz LCLAZLIVBFONSJ-UHFFFAOYSA-N -1 0 193.158 0.830 50 0 ACAARM Cn1c(C(=O)[O-])cc2cnc(N)nc21 238529573 169030646 /nfs/dbraw/zinc/03/06/46/169030646.db2.gz XMTJZHAYRDWQEX-UHFFFAOYSA-N -1 0 192.178 0.249 50 0 ACAARM Cn1c(C(=O)[O-])c2n(c1=O)CCCC2 238854010 169030912 /nfs/dbraw/zinc/03/09/12/169030912.db2.gz MBBSCHJVFUXVCV-UHFFFAOYSA-N -1 0 196.206 0.221 50 0 ACAARM Cn1c(CC(=O)[O-])c[nH]c1=S 19974275 169031018 /nfs/dbraw/zinc/03/10/18/169031018.db2.gz PXBAXKGUMCQOSV-UHFFFAOYSA-N -1 0 172.209 0.336 50 0 ACAARM Cn1c(C(=O)[O-])cc2cncnc21 75524601 169031153 /nfs/dbraw/zinc/03/11/53/169031153.db2.gz GXCQEXDWMSJOIJ-UHFFFAOYSA-N -1 0 177.163 0.667 50 0 ACAARM Cn1c(C(=O)[O-])c[nH]c1=S 33650423 169031392 /nfs/dbraw/zinc/03/13/92/169031392.db2.gz LFWHYTJUOBEPMU-UHFFFAOYSA-N -1 0 158.182 0.781 50 0 in-vitro ACAARM Cn1c(C=O)ccc1C(=O)[O-] 39057627 169031440 /nfs/dbraw/zinc/03/14/40/169031440.db2.gz IRZBYIDEBJVXLK-UHFFFAOYSA-N -1 0 153.137 0.536 50 0 in-vitro ACAARM Cn1c(C(=O)[O-])cc2c(=O)[nH]ccc21 45796073 169031522 /nfs/dbraw/zinc/03/15/22/169031522.db2.gz ONTLOFDFPINYTE-UHFFFAOYSA-N -1 0 192.174 0.565 50 0 ACAARM Cn1c(C(=O)[O-])cnc1Cl 76593842 169031627 /nfs/dbraw/zinc/03/16/27/169031627.db2.gz XSMYIPIZQODQQW-UHFFFAOYSA-N -1 0 160.560 0.772 50 0 ACAARM Cn1c(C(=O)[O-])cccc1=O 22199975 169031713 /nfs/dbraw/zinc/03/17/13/169031713.db2.gz NQIGVOXZWAROOG-UHFFFAOYSA-N -1 0 153.137 0.084 50 0 in-vitro ACAARM Cn1c(C(=O)[O-])nc2cccnc21 20417395 169031848 /nfs/dbraw/zinc/03/18/48/169031848.db2.gz PLWWGMBPJFJONZ-UHFFFAOYSA-N -1 0 177.163 0.667 50 0 ACAARM Cn1cc(-c2cc(C(=O)[O-])on2)cn1 2538059 169034464 /nfs/dbraw/zinc/03/44/64/169034464.db2.gz DDSMWOCNQXPFLN-UHFFFAOYSA-N -1 0 193.162 0.773 50 0 ACAARM Cn1cc(-c2cc(C(=O)[O-])n[nH]2)cn1 6445039 169034965 /nfs/dbraw/zinc/03/49/65/169034965.db2.gz SQTWDTBKAUXKHZ-UHFFFAOYSA-N -1 0 192.178 0.508 50 0 ACAARM Cn1cc(-c2cc(C(=O)[O-])no2)cn1 2538049 169034989 /nfs/dbraw/zinc/03/49/89/169034989.db2.gz UPYDIDCKWXFZJZ-UHFFFAOYSA-N -1 0 193.162 0.773 50 0 ACAARM Cn1cc(-c2cc[nH]n2)c(C(=O)[O-])n1 95098461 169035142 /nfs/dbraw/zinc/03/51/42/169035142.db2.gz LCWWXNMPMDOYBS-UHFFFAOYSA-N -1 0 192.178 0.508 50 0 ACAARM Cn1cc(Br)c(=O)[n-]1 144669598 169035914 /nfs/dbraw/zinc/03/59/14/169035914.db2.gz IZRIOAFAIYAMCF-UHFFFAOYSA-N -1 0 177.001 0.888 50 0 ACAARM Cn1cc(/C=C/C(=O)[O-])cn1 1456653 169035943 /nfs/dbraw/zinc/03/59/43/169035943.db2.gz PTIQETSIDLDEMZ-NSCUHMNNSA-N -1 0 152.153 0.518 50 0 ACAARM Cn1cc(C(=O)[O-])c([C@H]2CCOC2)n1 98210289 169036004 /nfs/dbraw/zinc/03/60/04/169036004.db2.gz VQYPIWNLJDWUTN-LURJTMIESA-N -1 0 196.206 0.622 50 0 in-vitro ACAARM Cn1cc(C(=O)[O-])ccc1=O 402427 169036041 /nfs/dbraw/zinc/03/60/41/169036041.db2.gz RGZCKPXTNJAWMR-UHFFFAOYSA-N -1 0 153.137 0.084 50 0 biogenic,in-vitro ACAARM Cn1cc(C(=O)[O-])c(Cl)n1 82405229 169036073 /nfs/dbraw/zinc/03/60/73/169036073.db2.gz OBOOPWDQTYAVEJ-UHFFFAOYSA-N -1 0 160.560 0.772 50 0 in-vitro ACAARM Cn1cc(-c2nc(C(=O)[O-])co2)cn1 51075394 169036400 /nfs/dbraw/zinc/03/64/00/169036400.db2.gz HDFSJWWNNSUMMQ-UHFFFAOYSA-N -1 0 193.162 0.773 50 0 in-vitro ACAARM Cn1cc(-c2ccno2)c(C(=O)[O-])n1 2552520 169036449 /nfs/dbraw/zinc/03/64/49/169036449.db2.gz NPLQXISDTNDUQP-UHFFFAOYSA-N -1 0 193.162 0.773 50 0 in-vitro ACAARM Cn1cc(C(=O)[O-])cn1 1088698 169036463 /nfs/dbraw/zinc/03/64/63/169036463.db2.gz UPPPWUOZCSMDTR-UHFFFAOYSA-N -1 0 126.115 0.118 50 0 in-vitro ACAARM Cn1cc(C(=O)[O-])c2nccnc21 83272620 169036637 /nfs/dbraw/zinc/03/66/37/169036637.db2.gz LNTXTPZUGLUCLS-UHFFFAOYSA-N -1 0 177.163 0.667 50 0 in-vitro ACAARM Cn1cc(-c2oncc2C(=O)[O-])cn1 74268095 169036685 /nfs/dbraw/zinc/03/66/85/169036685.db2.gz UAHFHYVGNBCYCG-UHFFFAOYSA-N -1 0 193.162 0.773 50 0 in-vitro ACAARM Cn1cc(C(=O)[O-])c(C2CC2)n1 2538708 169036709 /nfs/dbraw/zinc/03/67/09/169036709.db2.gz XZXPFRVWRDVHKT-UHFFFAOYSA-N -1 0 166.180 0.996 50 0 in-vitro ACAARM Cn1cc(C(=O)[O-])c(Cl)cc1=O 38212670 169036771 /nfs/dbraw/zinc/03/67/71/169036771.db2.gz FDQXWTFEDBWPHE-UHFFFAOYSA-N -1 0 187.582 0.737 50 0 ACAARM Cn1cc(C(=O)[O-])cc1C=O 39062365 169036990 /nfs/dbraw/zinc/03/69/90/169036990.db2.gz DBEZNHMVSOQGFL-UHFFFAOYSA-N -1 0 153.137 0.536 50 0 ACAARM Cn1cc(-c2n[nH]cc2C(=O)[O-])cn1 44496181 169037014 /nfs/dbraw/zinc/03/70/14/169037014.db2.gz QLMIIGOWNFQXTD-UHFFFAOYSA-N -1 0 192.178 0.508 50 0 in-vitro ACAARM Cn1cc(C(=O)[O-])c2cncnc21 83272626 169037044 /nfs/dbraw/zinc/03/70/44/169037044.db2.gz FIWMPOOBKALXOP-UHFFFAOYSA-N -1 0 177.163 0.667 50 0 ACAARM Cn1cc(C(=O)[O-])c([C@@H]2CCOC2)n1 98210288 169037065 /nfs/dbraw/zinc/03/70/65/169037065.db2.gz VQYPIWNLJDWUTN-ZCFIWIBFSA-N -1 0 196.206 0.622 50 0 in-vitro ACAARM Cn1cc(-c2ocnc2C(=O)[O-])cn1 43304645 169037134 /nfs/dbraw/zinc/03/71/34/169037134.db2.gz RMHQDIJEJPSDQQ-UHFFFAOYSA-N -1 0 193.162 0.773 50 0 in-vitro ACAARM Cn1cc(C(F)(F)C(=O)[O-])cn1 52232684 169037341 /nfs/dbraw/zinc/03/73/41/169037341.db2.gz STZXHNOPMDVSKA-UHFFFAOYSA-N -1 0 176.122 0.597 50 0 ACAARM Cn1cc(C(=O)CCC(=O)[O-])cn1 34957609 169037368 /nfs/dbraw/zinc/03/73/68/169037368.db2.gz KPVKSNIFDPDNHO-UHFFFAOYSA-N -1 0 182.179 0.468 50 0 in-vitro ACAARM Cn1cc(C=O)c(C(=O)[O-])c1 39062369 169037795 /nfs/dbraw/zinc/03/77/95/169037795.db2.gz JWZNXVCWTPCKGF-UHFFFAOYSA-N -1 0 153.137 0.536 50 0 ACAARM Cn1cc(C=O)cc1C(=O)[O-] 39057652 169038094 /nfs/dbraw/zinc/03/80/94/169038094.db2.gz UNENKAJBDVFWSE-UHFFFAOYSA-N -1 0 153.137 0.536 50 0 in-vitro ACAARM Cn1cc(CCC(=O)[O-])cn1 2537712 169038336 /nfs/dbraw/zinc/03/83/36/169038336.db2.gz ZTSFRVGFCBTSDZ-UHFFFAOYSA-N -1 0 154.169 0.437 50 0 in-vitro ACAARM Cn1cc(CC(=O)[O-])cn1 20442159 169038683 /nfs/dbraw/zinc/03/86/83/169038683.db2.gz CVVXBWFAPQPDCQ-UHFFFAOYSA-N -1 0 140.142 0.047 50 0 in-vitro ACAARM Cn1cc(F)cc1C(=O)[O-] 96032014 169039564 /nfs/dbraw/zinc/03/95/64/169039564.db2.gz SGUPYQLZPKLQAW-UHFFFAOYSA-N -1 0 143.117 0.862 50 0 in-vitro ACAARM Cn1cc(N)cc1C(=O)[O-] 33430670 169040025 /nfs/dbraw/zinc/04/00/25/169040025.db2.gz MUEOQEUSJMFYHV-UHFFFAOYSA-N -1 0 140.142 0.306 50 0 in-vitro ACAARM Cn1cc(N)c(SCC(=O)[O-])n1 95836794 169040110 /nfs/dbraw/zinc/04/01/10/169040110.db2.gz HWDDHCPQLMKQSB-UHFFFAOYSA-N -1 0 187.224 0.179 50 0 ACAARM Cn1cc(Cl)c(CC(=O)[O-])n1 72209638 169040225 /nfs/dbraw/zinc/04/02/25/169040225.db2.gz ILQSSGJYVMTKRK-UHFFFAOYSA-N -1 0 174.587 0.701 50 0 ACAARM Cn1cc(Cl)c(C(=O)[O-])n1 4253096 169040431 /nfs/dbraw/zinc/04/04/31/169040431.db2.gz BZFXEYAWDBWTSY-UHFFFAOYSA-N -1 0 160.560 0.772 50 0 ACAARM Cn1cc(NC(=O)CCC(=O)[O-])cn1 2537135 169040523 /nfs/dbraw/zinc/04/05/23/169040523.db2.gz NFNRLQULWIMBHD-UHFFFAOYSA-N -1 0 197.194 0.223 50 0 in-vitro ACAARM Cn1cc([C@@H]2C[C@H]2C(=O)[O-])cn1 37381148 169041370 /nfs/dbraw/zinc/04/13/70/169041370.db2.gz BLAROOKLCXZXMV-NKWVEPMBSA-N -1 0 166.180 0.608 50 0 in-vitro ACAARM Cn1cc([C@@H]2C[C@@H]2C(=O)[O-])cn1 37381142 169042099 /nfs/dbraw/zinc/04/20/99/169042099.db2.gz BLAROOKLCXZXMV-BQBZGAKWSA-N -1 0 166.180 0.608 50 0 ACAARM Cn1cc2c(n1)CCC[C@@H]2C(=O)[O-] 107412215 169042688 /nfs/dbraw/zinc/04/26/88/169042688.db2.gz YAWPIGWXURCZPH-LURJTMIESA-N -1 0 180.207 0.925 50 0 in-vitro ACAARM Cn1ccc(-c2cc(C(=O)[O-])no2)n1 2582872 169042769 /nfs/dbraw/zinc/04/27/69/169042769.db2.gz AGTZWXOONIEZNL-UHFFFAOYSA-N -1 0 193.162 0.773 50 0 ACAARM Cn1cc([C@H]2C[C@@H]2C(=O)[O-])cn1 37381145 169043045 /nfs/dbraw/zinc/04/30/45/169043045.db2.gz BLAROOKLCXZXMV-RQJHMYQMSA-N -1 0 166.180 0.608 50 0 ACAARM Cn1cc([C@H]2C[C@H]2C(=O)[O-])cn1 37381150 169043194 /nfs/dbraw/zinc/04/31/94/169043194.db2.gz BLAROOKLCXZXMV-RNFRBKRXSA-N -1 0 166.180 0.608 50 0 ACAARM Cn1cc([S@@](=O)[O-])cn1 162530402 169043594 /nfs/dbraw/zinc/04/35/94/169043594.db2.gz RFISORAXUJCRFW-UHFFFAOYSA-N -1 0 146.171 0.001 50 0 in-vitro ACAARM Cn1cc2cc(C(=O)[O-])cnc2n1 84302889 169043624 /nfs/dbraw/zinc/04/36/24/169043624.db2.gz JYDFDGVRVUJSOP-UHFFFAOYSA-N -1 0 177.163 0.667 50 0 ACAARM Cn1cc([C@H]2OCC[C@@H]2C(=O)[O-])cn1 86245321 169043628 /nfs/dbraw/zinc/04/36/28/169043628.db2.gz ZBQXBLGGLWCRNR-JGVFFNPUSA-N -1 0 196.206 0.582 50 0 ACAARM Cn1cc2c(n1)CCC[C@H]2C(=O)[O-] 107412219 169043746 /nfs/dbraw/zinc/04/37/46/169043746.db2.gz YAWPIGWXURCZPH-ZCFIWIBFSA-N -1 0 180.207 0.925 50 0 in-vitro ACAARM Cn1ccc(/C=C/C(=O)[O-])n1 12395984 169044390 /nfs/dbraw/zinc/04/43/90/169044390.db2.gz LQSVPSXJTSIOPT-NSCUHMNNSA-N -1 0 152.153 0.518 50 0 ACAARM Cn1ccc(C(=O)[O-])c1 34327586 169044516 /nfs/dbraw/zinc/04/45/16/169044516.db2.gz OONDRKVHFCQDCG-UHFFFAOYSA-N -1 0 125.127 0.723 50 0 in-vitro ACAARM Cn1ccc(=O)cc1C(=O)[O-] 75539891 169045093 /nfs/dbraw/zinc/04/50/93/169045093.db2.gz GGDXELDBKMSJSV-UHFFFAOYSA-N -1 0 153.137 0.084 50 0 ACAARM Cn1ccc(C(=O)[O-])n1 1088696 169045249 /nfs/dbraw/zinc/04/52/49/169045249.db2.gz YBFIKNNFQIBIQZ-UHFFFAOYSA-N -1 0 126.115 0.118 50 0 in-vitro ACAARM Cn1ccc(CCC(=O)[O-])n1 12351589 169045383 /nfs/dbraw/zinc/04/53/83/169045383.db2.gz PPFKNQWVFHTYMV-UHFFFAOYSA-N -1 0 154.169 0.437 50 0 in-vitro ACAARM Cn1ccc(=O)c(C(=O)[O-])c1 70453995 169045561 /nfs/dbraw/zinc/04/55/61/169045561.db2.gz NYPMLQVMDQQNIL-UHFFFAOYSA-N -1 0 153.137 0.084 50 0 ACAARM Cn1ccc(C(=O)[O-])cc1=O 335970 169045567 /nfs/dbraw/zinc/04/55/67/169045567.db2.gz XUKWOJNDLIOXSC-UHFFFAOYSA-N -1 0 153.137 0.084 50 0 in-vitro ACAARM Cn1ccc(CC(=O)[O-])n1 34927098 169045726 /nfs/dbraw/zinc/04/57/26/169045726.db2.gz ZRHVPSJSUOYNOY-UHFFFAOYSA-N -1 0 140.142 0.047 50 0 in-vitro ACAARM Cn1ccc2c(C(=O)[O-])ncnc21 95629966 169046559 /nfs/dbraw/zinc/04/65/59/169046559.db2.gz GPSHWIOCNLBMHY-UHFFFAOYSA-N -1 0 177.163 0.667 50 0 in-vitro ACAARM Cn1cccc1C(=O)[O-] 158566 169047851 /nfs/dbraw/zinc/04/78/51/169047851.db2.gz ILAOVOOZLVGAJF-UHFFFAOYSA-N -1 0 125.127 0.723 50 0 in-vitro ACAARM Cn1ccc2cnc(C(=O)[O-])nc21 75525019 169047869 /nfs/dbraw/zinc/04/78/69/169047869.db2.gz OLOLNOQHRRHRGT-UHFFFAOYSA-N -1 0 177.163 0.667 50 0 ACAARM Cn1cccc1C(=O)C(=O)[O-] 33414631 169047905 /nfs/dbraw/zinc/04/79/05/169047905.db2.gz QFNZDWKDZWPYCB-UHFFFAOYSA-N -1 0 153.137 0.292 50 0 in-vitro ACAARM Cn1cccc(C(=O)[O-])c1=O 967500 169048005 /nfs/dbraw/zinc/04/80/05/169048005.db2.gz DFAQSHLYVFQOJM-UHFFFAOYSA-N -1 0 153.137 0.084 50 0 in-vitro ACAARM Cn1cccc1/C=C1\NC(=O)[N-]C1=O 16957813 169048139 /nfs/dbraw/zinc/04/81/39/169048139.db2.gz KNIXQKXQGOELMB-ALCCZGGFSA-N -1 0 191.190 0.205 50 0 ACAARM Cn1cccc1/C=C1/NC(=O)[N-]C1=O 32561689 169048338 /nfs/dbraw/zinc/04/83/38/169048338.db2.gz KNIXQKXQGOELMB-FNORWQNLSA-N -1 0 191.190 0.205 50 0 ACAARM Cn1ccn2ncc(C(=O)[O-])c12 42383875 169049481 /nfs/dbraw/zinc/04/94/81/169049481.db2.gz GMJYHHCMCASXOR-UHFFFAOYSA-N -1 0 165.152 0.371 50 0 in-vitro ACAARM Cn1cccc1CC(=O)[O-] 5783630 169049792 /nfs/dbraw/zinc/04/97/92/169049792.db2.gz SYYOUHJJSOLSJD-UHFFFAOYSA-N -1 0 139.154 0.652 50 0 in-vitro ACAARM Cn1ccnc1CC(=O)[O-] 16677952 169051082 /nfs/dbraw/zinc/05/10/82/169051082.db2.gz MGIKMFCKRKDEIK-UHFFFAOYSA-N -1 0 140.142 0.047 50 0 in-vitro ACAARM Cn1ccnc1C(=O)[O-] 19735770 169051103 /nfs/dbraw/zinc/05/11/03/169051103.db2.gz WLDPWZQYAVZTTP-UHFFFAOYSA-N -1 0 126.115 0.118 50 0 in-vitro ACAARM Cn1ccnc1CCC(=O)[O-] 20445535 169051147 /nfs/dbraw/zinc/05/11/47/169051147.db2.gz CGLYLGHRBZZCJA-UHFFFAOYSA-N -1 0 154.169 0.437 50 0 in-vitro ACAARM Cn1ccnc1N1CC[C@H](C(=O)[O-])C1 62132921 169051474 /nfs/dbraw/zinc/05/14/74/169051474.db2.gz RFYXIKNCQWHSQD-ZETCQYMHSA-N -1 0 195.222 0.331 50 0 ACAARM Cn1ccnc1COCC(=O)[O-] 88189307 169051705 /nfs/dbraw/zinc/05/17/05/169051705.db2.gz XMFBUONCRPWWSU-UHFFFAOYSA-N -1 0 170.168 0.021 50 0 in-vitro ACAARM Cn1ccnc1N1CC[C@@H](C(=O)[O-])C1 62132922 169051852 /nfs/dbraw/zinc/05/18/52/169051852.db2.gz RFYXIKNCQWHSQD-SSDOTTSWSA-N -1 0 195.222 0.331 50 0 ACAARM Cn1ccnc1SCCC(=O)[O-] 7344345 169053082 /nfs/dbraw/zinc/05/30/82/169053082.db2.gz JKKIPPPFLUDUCK-UHFFFAOYSA-N -1 0 186.236 0.987 50 0 in-vitro ACAARM Cn1cnc(/C=C/C(=O)[O-])c1 38220270 169053850 /nfs/dbraw/zinc/05/38/50/169053850.db2.gz WBKTZOKHVUJKIP-NSCUHMNNSA-N -1 0 152.153 0.518 50 0 ACAARM Cn1cnc(C(=O)[O-])c1 19850645 169053995 /nfs/dbraw/zinc/05/39/95/169053995.db2.gz WZTRQGJMMHMFGH-UHFFFAOYSA-N -1 0 126.115 0.118 50 0 in-vitro ACAARM Cn1ccnc1SCC(=O)[O-] 336271 169054289 /nfs/dbraw/zinc/05/42/89/169054289.db2.gz AGPAPZHHJYBAGE-UHFFFAOYSA-N -1 0 172.209 0.597 50 0 in-vitro ACAARM Cn1cnc2c1CC[C@H](C(=O)[O-])C2 34449453 169054963 /nfs/dbraw/zinc/05/49/63/169054963.db2.gz JUDQSGUUCROTSW-LURJTMIESA-N -1 0 180.207 0.610 50 0 ACAARM Cn1cnc2[nH]c(C(=O)[O-])cc21 82404117 169054977 /nfs/dbraw/zinc/05/49/77/169054977.db2.gz RUYLNKANJZFGNS-UHFFFAOYSA-N -1 0 165.152 0.600 50 0 ACAARM Cn1cnc(CCC(=O)[O-])c1 71493998 169055112 /nfs/dbraw/zinc/05/51/12/169055112.db2.gz VLTORHZJVJLPOF-UHFFFAOYSA-N -1 0 154.169 0.437 50 0 ACAARM Cn1cnc2c1CCC[C@@H]2C(=O)[O-] 82396704 169055178 /nfs/dbraw/zinc/05/51/78/169055178.db2.gz CYOAEOJIKUAISK-LURJTMIESA-N -1 0 180.207 0.925 50 0 ACAARM Cn1cnc2c1CCC[C@H]2C(=O)[O-] 82396705 169056461 /nfs/dbraw/zinc/05/64/61/169056461.db2.gz CYOAEOJIKUAISK-ZCFIWIBFSA-N -1 0 180.207 0.925 50 0 ACAARM Cn1cnc2c1CC[C@@H](C(=O)[O-])C2 34449455 169056609 /nfs/dbraw/zinc/05/66/09/169056609.db2.gz JUDQSGUUCROTSW-ZCFIWIBFSA-N -1 0 180.207 0.610 50 0 ACAARM Cn1cnc(CC(=O)[O-])c1 25722461 169056667 /nfs/dbraw/zinc/05/66/67/169056667.db2.gz ZHCKPJGJQOPTLB-UHFFFAOYSA-N -1 0 140.142 0.047 50 0 endogenous,in-man ACAARM Cn1cnc2cc(C(=O)[O-])cnc21 35270608 169056749 /nfs/dbraw/zinc/05/67/49/169056749.db2.gz GPELOYZLVAHJOP-UHFFFAOYSA-N -1 0 177.163 0.667 50 0 in-vitro ACAARM Cn1cncc1CCC(=O)[O-] 57349087 169057108 /nfs/dbraw/zinc/05/71/08/169057108.db2.gz JIEZRPMOTVXGNE-UHFFFAOYSA-N -1 0 154.169 0.437 50 0 in-vitro ACAARM Cn1cncc1CC(=O)[O-] 12496497 169057848 /nfs/dbraw/zinc/05/78/48/169057848.db2.gz UJCGYTCAMOHYCG-UHFFFAOYSA-N -1 0 140.142 0.047 50 0 endogenous,in-man ACAARM Cn1cncc1/C=C/C(=O)[O-] 100269280 169058051 /nfs/dbraw/zinc/05/80/51/169058051.db2.gz NMRLUTUNCWBWCC-NSCUHMNNSA-N -1 0 152.153 0.518 50 0 ACAARM Cn1cncc1[C@@H]1C[C@H]1C(=O)[O-] 85171938 169058306 /nfs/dbraw/zinc/05/83/06/169058306.db2.gz YAZXXLJQKINZHX-PHDIDXHHSA-N -1 0 166.180 0.608 50 0 ACAARM Cn1cncc1C(=O)[O-] 19850648 169058614 /nfs/dbraw/zinc/05/86/14/169058614.db2.gz PBEDVTDUVXFSMW-UHFFFAOYSA-N -1 0 126.115 0.118 50 0 in-vitro ACAARM Cn1nc(C(=O)[O-])c2c1CCCC2 11802124 169059316 /nfs/dbraw/zinc/05/93/16/169059316.db2.gz GRVDRWFCDKSVJP-UHFFFAOYSA-N -1 0 180.207 0.997 50 0 in-vitro ACAARM Cn1nc(C(=O)[O-])c2c1CCC2 11802314 169059421 /nfs/dbraw/zinc/05/94/21/169059421.db2.gz VJHXHXGIWYIILZ-UHFFFAOYSA-N -1 0 166.180 0.607 50 0 in-vitro ACAARM Cn1cnnc1CCCC(=O)[O-] 54497621 169059580 /nfs/dbraw/zinc/05/95/80/169059580.db2.gz RYAIYMXCQWJRFW-UHFFFAOYSA-N -1 0 169.184 0.222 50 0 ACAARM Cn1nc(C(=O)[O-])c2c1CCOC2 82874644 169060155 /nfs/dbraw/zinc/06/01/55/169060155.db2.gz YYVSBSPRSDGNTI-UHFFFAOYSA-N -1 0 182.179 0.191 50 0 ACAARM Cn1cnnc1SCCC(=O)[O-] 382755 169060189 /nfs/dbraw/zinc/06/01/89/169060189.db2.gz KLNNPUJNIZGPRQ-UHFFFAOYSA-N -1 0 187.224 0.382 50 0 ACAARM Cn1nc(C(=O)[O-])c2c1CCC(=O)C2 42384234 169060407 /nfs/dbraw/zinc/06/04/07/169060407.db2.gz BMCJAUHTKKJQCP-UHFFFAOYSA-N -1 0 194.190 0.176 50 0 in-vitro ACAARM Cn1nc(Cl)cc1C(=O)[O-] 90505174 169060692 /nfs/dbraw/zinc/06/06/92/169060692.db2.gz CSKGTUGORXMNNS-UHFFFAOYSA-N -1 0 160.560 0.772 50 0 in-vitro ACAARM Cn1nc(C(=O)[O-])c2cccnc21 26340377 169060902 /nfs/dbraw/zinc/06/09/02/169060902.db2.gz WEZYUZRHWLFJDN-UHFFFAOYSA-N -1 0 177.163 0.667 50 0 in-vitro ACAARM Cn1nc(C2CC2)cc1CC(=O)[O-] 72209557 169061120 /nfs/dbraw/zinc/06/11/20/169061120.db2.gz UYPLEXRAASOZFR-UHFFFAOYSA-N -1 0 180.207 0.925 50 0 ACAARM Cn1nc(C(=O)[O-])cc1Cl 15022094 169061199 /nfs/dbraw/zinc/06/11/99/169061199.db2.gz KXFLDFBYTWSMPV-UHFFFAOYSA-N -1 0 160.560 0.772 50 0 in-vitro ACAARM Cn1nc(CC(=O)[O-])cc1C1CC1 41201184 169061285 /nfs/dbraw/zinc/06/12/85/169061285.db2.gz COMLIOGGPLKYLQ-UHFFFAOYSA-N -1 0 180.207 0.925 50 0 ACAARM Cn1nc(C(=O)[O-])cc1OC(F)F 45929915 169061312 /nfs/dbraw/zinc/06/13/12/169061312.db2.gz LPRQZRAJIVPWFO-UHFFFAOYSA-N -1 0 192.121 0.720 50 0 in-vitro ACAARM Cn1nc(C(=O)[O-])cc1C1CC1 11920538 169061322 /nfs/dbraw/zinc/06/13/22/169061322.db2.gz FVKZQLNLKVIBIB-UHFFFAOYSA-N -1 0 166.180 0.996 50 0 in-vitro ACAARM Cn1nc(C(=O)[O-])nc1Cl 84302364 169061335 /nfs/dbraw/zinc/06/13/35/169061335.db2.gz MSTBNEXATWPHRK-UHFFFAOYSA-N -1 0 161.548 0.167 50 0 ACAARM Cn1nc(Cl)nc1C(=O)[O-] 212124118 169061525 /nfs/dbraw/zinc/06/15/25/169061525.db2.gz JMUYZQVFWRPREC-UHFFFAOYSA-N -1 0 161.548 0.167 50 0 ACAARM Cn1nc(N)c(Cl)c1C(=O)[O-] 20314000 169061540 /nfs/dbraw/zinc/06/15/40/169061540.db2.gz FKLBITCNEZKXJD-UHFFFAOYSA-N -1 0 175.575 0.354 50 0 ACAARM Cn1nc(C(=O)[O-])c2cc(N)ccc21 169805347 169061747 /nfs/dbraw/zinc/06/17/47/169061747.db2.gz PLESLOSCZHFSOU-UHFFFAOYSA-N -1 0 191.190 0.854 50 0 ACAARM Cn1nc(C(F)(F)F)[n-]c1=O 98213439 169062017 /nfs/dbraw/zinc/06/20/17/169062017.db2.gz SENNXJYRSAWMFX-UHFFFAOYSA-N -1 0 167.090 0.540 50 0 ACAARM Cn1nc(C2CC2)cc1C(=O)[O-] 4384349 169062057 /nfs/dbraw/zinc/06/20/57/169062057.db2.gz WAVQQDWWBUEGMB-UHFFFAOYSA-N -1 0 166.180 0.996 50 0 in-vitro ACAARM Cn1[n-]c(C(F)(F)F)c(C=O)c1=O 44831829 169062170 /nfs/dbraw/zinc/06/21/70/169062170.db2.gz ZFSFTPGKYALXTJ-UHFFFAOYSA-N -1 0 194.112 0.957 50 0 in-vitro ACAARM Cn1ncc(C(=O)[O-])c1Cl 2576637 169062618 /nfs/dbraw/zinc/06/26/18/169062618.db2.gz SDYOVMHXYNKROV-UHFFFAOYSA-N -1 0 160.560 0.772 50 0 in-vitro ACAARM Cn1ncc(-c2ccno2)c1C(=O)[O-] 2538881 169062883 /nfs/dbraw/zinc/06/28/83/169062883.db2.gz IPKLNHHOWOKQKK-UHFFFAOYSA-N -1 0 193.162 0.773 50 0 in-vitro ACAARM Cn1ncc(C(=O)[O-])c1-n1cccc1 11850957 169062913 /nfs/dbraw/zinc/06/29/13/169062913.db2.gz HVOLMMKQGYDNND-UHFFFAOYSA-N -1 0 191.190 0.909 50 0 ACAARM Cn1nc2c(c1C(=O)[O-])CCC2 39058530 169063035 /nfs/dbraw/zinc/06/30/35/169063035.db2.gz YOZQPUMFUSTCFY-UHFFFAOYSA-N -1 0 166.180 0.607 50 0 in-vitro ACAARM Cn1[nH]c(=O)c2cc(C(=O)[O-])ccc21 76191148 169063389 /nfs/dbraw/zinc/06/33/89/169063389.db2.gz JYTUNGOGVXLROV-UHFFFAOYSA-N -1 0 192.174 0.977 50 0 ACAARM Cn1nc2c(c1C(=O)[O-])CCCC2 385079 169063582 /nfs/dbraw/zinc/06/35/82/169063582.db2.gz JPFHYMMFZMXFMY-UHFFFAOYSA-N -1 0 180.207 0.997 50 0 in-vitro ACAARM Cn1ncc(C(=O)[O-])c1C1CC1 20561537 169064158 /nfs/dbraw/zinc/06/41/58/169064158.db2.gz ZVXUKCIXTVRSFO-UHFFFAOYSA-N -1 0 166.180 0.996 50 0 in-vitro ACAARM Cn1ncc(Cl)c1CC(=O)[O-] 72209642 169064678 /nfs/dbraw/zinc/06/46/78/169064678.db2.gz KEKJAYNFSZXSDC-UHFFFAOYSA-N -1 0 174.587 0.701 50 0 ACAARM Cn1ncc2c(N)c(C(=O)[O-])cnc21 98210264 169064792 /nfs/dbraw/zinc/06/47/92/169064792.db2.gz ROSIGSWGXSQRNV-UHFFFAOYSA-N -1 0 192.178 0.249 50 0 in-vitro ACAARM Cn1ncc2c(C(=O)[O-])ncnc21 95742647 169064836 /nfs/dbraw/zinc/06/48/36/169064836.db2.gz PZXHTCLSLSBBIU-UHFFFAOYSA-N -1 0 178.151 0.062 50 0 in-vitro ACAARM Cn1ncc(Cl)c1C(=O)[O-] 31786 169064851 /nfs/dbraw/zinc/06/48/51/169064851.db2.gz SOCMTMNWGCJGLA-UHFFFAOYSA-N -1 0 160.560 0.772 50 0 in-vitro ACAARM Cn1ncc2cc(C(=O)[O-])cc(O)c21 98209697 169064872 /nfs/dbraw/zinc/06/48/72/169064872.db2.gz AQVHQJVCIKOSGM-UHFFFAOYSA-N -1 0 192.174 0.977 50 0 in-vitro ACAARM Cn1ncc2c1C[C@@H](C(=O)[O-])CC2 82396684 169064877 /nfs/dbraw/zinc/06/48/77/169064877.db2.gz QJYIDHFECIZGMM-LURJTMIESA-N -1 0 180.207 0.610 50 0 in-vitro ACAARM Cn1ncc2c1C[C@H](C(=O)[O-])CC2 82396685 169065062 /nfs/dbraw/zinc/06/50/62/169065062.db2.gz QJYIDHFECIZGMM-ZCFIWIBFSA-N -1 0 180.207 0.610 50 0 in-vitro ACAARM Cn1ncc2cc(C(=O)[O-])cnc21 40543733 169065227 /nfs/dbraw/zinc/06/52/27/169065227.db2.gz GZBXJRACVPGWTE-UHFFFAOYSA-N -1 0 177.163 0.667 50 0 in-vitro ACAARM Cn1ncc2c1CC[C@H](C(=O)[O-])C2 75945115 169065525 /nfs/dbraw/zinc/06/55/25/169065525.db2.gz CBGZZBRUKAOSII-LURJTMIESA-N -1 0 180.207 0.610 50 0 ACAARM Cn1[nH]cc2c(=O)cc(C(=O)[O-])cc1-2 98209868 169066220 /nfs/dbraw/zinc/06/62/20/169066220.db2.gz BJFLDJZPVCRZIL-UHFFFAOYSA-N -1 0 192.174 0.977 50 0 ACAARM Cn1ncc2c1CC[C@@H](C(=O)[O-])C2 75945114 169066283 /nfs/dbraw/zinc/06/62/83/169066283.db2.gz CBGZZBRUKAOSII-ZCFIWIBFSA-N -1 0 180.207 0.610 50 0 ACAARM Cn1nccc1/C=C/C(=O)[O-] 12395557 169066562 /nfs/dbraw/zinc/06/65/62/169066562.db2.gz FLMCGVRZSZMFDQ-NSCUHMNNSA-N -1 0 152.153 0.518 50 0 in-vitro ACAARM Cn1nccc1-c1cc(C(=O)[O-])n[nH]1 4243874 169066582 /nfs/dbraw/zinc/06/65/82/169066582.db2.gz LARWTKDBGWFTOB-UHFFFAOYSA-N -1 0 192.178 0.508 50 0 in-vitro ACAARM Cn1nccc1[C@H]1C[C@@H]1C(=O)[O-] 164758357 169067569 /nfs/dbraw/zinc/06/75/69/169067569.db2.gz BVLKCLWYBASUPG-WDSKDSINSA-N -1 0 166.180 0.608 50 0 in-vitro ACAARM Cn1nccc1[C@@H]1C[C@H]1C(=O)[O-] 164758487 169067581 /nfs/dbraw/zinc/06/75/81/169067581.db2.gz BVLKCLWYBASUPG-PHDIDXHHSA-N -1 0 166.180 0.608 50 0 in-vitro ACAARM Cn1nnc(C(=O)[O-])c1C(F)(F)F 62298067 169067610 /nfs/dbraw/zinc/06/76/10/169067610.db2.gz QLDVKXHHCZEGAU-UHFFFAOYSA-N -1 0 195.100 0.532 50 0 in-vitro ACAARM Cn1nccc1[C@H]1C[C@H]1C(=O)[O-] 164758603 169067699 /nfs/dbraw/zinc/06/76/99/169067699.db2.gz BVLKCLWYBASUPG-NTSWFWBYSA-N -1 0 166.180 0.608 50 0 in-vitro ACAARM Cn1nccc1[C@@H]1C[C@@H]1C(=O)[O-] 164758246 169068709 /nfs/dbraw/zinc/06/87/09/169068709.db2.gz BVLKCLWYBASUPG-RITPCOANSA-N -1 0 166.180 0.608 50 0 in-vitro ACAARM Cn1nnc2cc(C(=O)[O-])ccc21 158983 169069219 /nfs/dbraw/zinc/06/92/19/169069219.db2.gz SGHWYTLJLHVIBQ-UHFFFAOYSA-N -1 0 177.163 0.667 50 0 in-vitro ACAARM Cn1nnc2c1C[C@H](C(=O)[O-])CC2 82396044 169069255 /nfs/dbraw/zinc/06/92/55/169069255.db2.gz KSSGMJJRJZLREA-RXMQYKEDSA-N -1 0 181.195 0.005 50 0 in-vitro ACAARM Cn1nnc2c(C(=O)[O-])ccnc21 170619270 169069441 /nfs/dbraw/zinc/06/94/41/169069441.db2.gz XTLRYFHHIKNBFR-UHFFFAOYSA-N -1 0 178.151 0.062 50 0 ACAARM Cn1nnc2cc(C(=O)[O-])cnc21 54956936 169069524 /nfs/dbraw/zinc/06/95/24/169069524.db2.gz QDFVDLJZCYHXHE-UHFFFAOYSA-N -1 0 178.151 0.062 50 0 in-vitro ACAARM Cn1nnc2c1C[C@@H](C(=O)[O-])CC2 82396043 169070180 /nfs/dbraw/zinc/07/01/80/169070180.db2.gz KSSGMJJRJZLREA-YFKPBYRVSA-N -1 0 181.195 0.005 50 0 in-vitro ACAARM Cn1nnc2ccc(C(=O)[O-])cc21 82869353 169070183 /nfs/dbraw/zinc/07/01/83/169070183.db2.gz IRPJOTVJWOFFBR-UHFFFAOYSA-N -1 0 177.163 0.667 50 0 in-vitro ACAARM Cn1nnc2cccc(C(=O)[O-])c21 84326004 169070382 /nfs/dbraw/zinc/07/03/82/169070382.db2.gz WTSDEEIKBRDWIN-UHFFFAOYSA-N -1 0 177.163 0.667 50 0 in-vitro ACAARM FC(F)(F)Cn1nn[n-]c1=S 20587717 169071233 /nfs/dbraw/zinc/07/12/33/169071233.db2.gz AMPTXMDDXPPILG-UHFFFAOYSA-N -1 0 184.146 0.524 50 0 in-vitro ACAARM Cc1nc(=O)[nH]c(C)c1CCC(=O)[O-] 19091576 168930406 /nfs/dbraw/zinc/93/04/06/168930406.db2.gz ONPLCUHLIAMYCI-UHFFFAOYSA-N -1 0 196.206 0.404 50 0 in-vitro ACAARM Cc1nc(C(=O)[O-])c(C)o1 49934280 168931653 /nfs/dbraw/zinc/93/16/53/168931653.db2.gz LHGRUGVXZLHYKE-UHFFFAOYSA-N -1 0 141.126 0.990 50 0 in-vitro ACAARM NC(=[NH2+])c1c([O-])cccc1F 83119895 169140038 /nfs/dbraw/zinc/14/00/38/169140038.db2.gz BVEZKUUQSMLOKA-UHFFFAOYSA-N -1 0 154.144 0.815 50 0 ACAARM N=c1sccn1CC(=O)[O-] 6162602 169143988 /nfs/dbraw/zinc/14/39/88/169143988.db2.gz UGZFQKKKGOPZMG-UHFFFAOYSA-N -1 0 158.182 0.114 50 0 in-vitro ACAARM N=c1ccccn1CC(=O)[O-] 100141257 169144300 /nfs/dbraw/zinc/14/43/00/169144300.db2.gz YYIQIZYEPWPVKD-UHFFFAOYSA-N -1 0 152.153 0.052 50 0 in-vitro ACAARM N=C1[N-]C(=O)C(=O)[C@@H](C2CC2)S1 170622295 169144790 /nfs/dbraw/zinc/14/47/90/169144790.db2.gz HLIWXWUVMACYRB-RXMQYKEDSA-N -1 0 184.220 0.132 50 0 ACAARM N=C1[N-]C(=O)C(=O)[C@H](C2CC2)S1 170622298 169145132 /nfs/dbraw/zinc/14/51/32/169145132.db2.gz HLIWXWUVMACYRB-YFKPBYRVSA-N -1 0 184.220 0.132 50 0 ACAARM NC(=O)C1(C(=O)[O-])CCCC1 45795797 169146036 /nfs/dbraw/zinc/14/60/36/169146036.db2.gz LYNLJRWPCQRLBT-UHFFFAOYSA-N -1 0 157.169 0.117 50 0 ACAARM NC(=O)C1(C(=O)[O-])CCCCC1 60118748 169146497 /nfs/dbraw/zinc/14/64/97/169146497.db2.gz JBZXNOYXRHIMNB-UHFFFAOYSA-N -1 0 171.196 0.507 50 0 ACAARM NC(=O)CCCCC(=O)[O-] 13538895 169147455 /nfs/dbraw/zinc/14/74/55/169147455.db2.gz NOIZJQMZRULFFO-UHFFFAOYSA-N -1 0 145.158 0.117 50 0 in-vitro ACAARM NC(=O)C1=C(C(=O)[O-])CCCC1 87492916 169147722 /nfs/dbraw/zinc/14/77/22/169147722.db2.gz VWFXHFHEOSNVQR-UHFFFAOYSA-N -1 0 169.180 0.427 50 0 ACAARM NC(=O)C=C([O-])c1ccccc1 139498 169148286 /nfs/dbraw/zinc/14/82/86/169148286.db2.gz RTLKJCSGNBYCKJ-UHFFFAOYSA-N -1 0 163.176 0.745 50 0 ACAARM NC(=O)C1CCC(C(=O)[O-])CC1 12481397 169148369 /nfs/dbraw/zinc/14/83/69/169148369.db2.gz ZATPPBWCNUNFLZ-UHFFFAOYSA-N -1 0 171.196 0.363 50 0 in-vitro ACAARM NC(=O)CCc1ccc(C(=O)[O-])cc1 20216513 169148829 /nfs/dbraw/zinc/14/88/29/169148829.db2.gz HOJJHPIMYDUOKD-UHFFFAOYSA-N -1 0 193.202 0.803 50 0 in-vitro ACAARM NC(=O)COc1cccc(C(=O)[O-])c1 571352 169152798 /nfs/dbraw/zinc/15/27/98/169152798.db2.gz IEVCYNDPZXZQBM-UHFFFAOYSA-N -1 0 195.174 0.249 50 0 in-vitro ACAARM NC(=O)CNc1ccc(C(=O)[O-])cc1 1602254 169152988 /nfs/dbraw/zinc/15/29/88/169152988.db2.gz XOMZHUGJFNYGBK-UHFFFAOYSA-N -1 0 194.190 0.282 50 0 in-vitro ACAARM NC(=O)COc1ccccc1C(=O)[O-] 582079 169153329 /nfs/dbraw/zinc/15/33/29/169153329.db2.gz UKHQVRKUAZGYQM-UHFFFAOYSA-N -1 0 195.174 0.249 50 0 in-vitro ACAARM NC(=O)COc1ccc(C(=O)[O-])cc1 575366 169153479 /nfs/dbraw/zinc/15/34/79/169153479.db2.gz AWIPPDRFNWTGTR-UHFFFAOYSA-N -1 0 195.174 0.249 50 0 in-vitro ACAARM NC(=O)C[C@@]1(C(=O)[O-])CCCCC1=O 97053448 169154004 /nfs/dbraw/zinc/15/40/04/169154004.db2.gz IQFURPBHZMYPJS-VIFPVBQESA-N -1 0 199.206 0.076 50 0 in-vitro ACAARM NC(=O)Cc1n[nH]c2cc(O)ccc12 86033116 169154441 /nfs/dbraw/zinc/15/44/41/169154441.db2.gz HGIKPQRTDLIXQD-UHFFFAOYSA-N -1 0 191.190 0.296 50 0 ACAARM NC(=O)Cc1ccccc1C(=O)[O-] 118692341 169155248 /nfs/dbraw/zinc/15/52/48/169155248.db2.gz BDBHJSHCZKNLJL-UHFFFAOYSA-N -1 0 179.175 0.413 50 0 ACAARM NC(=O)C[C@]1(C(=O)[O-])CCCCC1=O 97053454 169155269 /nfs/dbraw/zinc/15/52/69/169155269.db2.gz IQFURPBHZMYPJS-SECBINFHSA-N -1 0 199.206 0.076 50 0 in-vitro ACAARM NC(=O)Cc1ccc(C(=O)[O-])cc1 88189754 169155495 /nfs/dbraw/zinc/15/54/95/169155495.db2.gz YMKXCDDRWMQOBA-UHFFFAOYSA-N -1 0 179.175 0.413 50 0 ACAARM NC(=O)Cc1occc1C(=O)[O-] 225604829 169155505 /nfs/dbraw/zinc/15/55/05/169155505.db2.gz GTZGJWKQSSXDKW-UHFFFAOYSA-N -1 0 169.136 0.006 50 0 in-vitro ACAARM NC(=O)N1CCCC[C@@H]1C(=O)[O-] 21963809 169156910 /nfs/dbraw/zinc/15/69/10/169156910.db2.gz KCJLRFHHXHXALS-RXMQYKEDSA-N -1 0 172.184 0.004 50 0 in-vitro ACAARM NC(=O)N1CCCC[C@H]1C(=O)[O-] 21963815 169157024 /nfs/dbraw/zinc/15/70/24/169157024.db2.gz KCJLRFHHXHXALS-YFKPBYRVSA-N -1 0 172.184 0.004 50 0 in-vitro ACAARM NC(=O)N[C@@H](C(=O)[O-])c1ccccc1 3111988 169157445 /nfs/dbraw/zinc/15/74/45/169157445.db2.gz GIOUOHDKHHZWIQ-SSDOTTSWSA-N -1 0 194.190 0.481 50 0 in-vitro ACAARM NC(=O)NCc1ccc(C(=O)[O-])cc1 4207136 169157748 /nfs/dbraw/zinc/15/77/48/169157748.db2.gz UZGDNWPABVDRGA-UHFFFAOYSA-N -1 0 194.190 0.553 50 0 in-vitro ACAARM NC(=O)NCCCCCC(=O)[O-] 4206348 169158118 /nfs/dbraw/zinc/15/81/18/169158118.db2.gz BQNWWHFSEXYHKU-UHFFFAOYSA-N -1 0 174.200 0.300 50 0 in-vitro ACAARM NC(=O)NC1(C(=O)[O-])CCCCC1 19482452 169158158 /nfs/dbraw/zinc/15/81/58/169158158.db2.gz ARGQBLGGEAPHLW-UHFFFAOYSA-N -1 0 186.211 0.442 50 0 in-vitro ACAARM NC(=O)NC1CCC(C(=O)[O-])CC1 37472028 169158248 /nfs/dbraw/zinc/15/82/48/169158248.db2.gz DRGYUAHMQCQWQJ-UHFFFAOYSA-N -1 0 186.211 0.298 50 0 in-vitro ACAARM NC(=O)N[C@H](C(=O)[O-])c1ccccc1 3111987 169158379 /nfs/dbraw/zinc/15/83/79/169158379.db2.gz GIOUOHDKHHZWIQ-ZETCQYMHSA-N -1 0 194.190 0.481 50 0 in-vitro ACAARM NC(=O)Nc1ccc(CC(=O)[O-])cc1 6092832 169159276 /nfs/dbraw/zinc/15/92/76/169159276.db2.gz JNIAIQHNSULCDL-UHFFFAOYSA-N -1 0 194.190 0.804 50 0 in-vitro ACAARM NC(=O)Nc1cccc(C(=O)[O-])c1 1648998 169159309 /nfs/dbraw/zinc/15/93/09/169159309.db2.gz RWDCBLOFRYIIOL-UHFFFAOYSA-N -1 0 180.163 0.875 50 0 in-vitro ACAARM NC(=O)Nc1ccccc1C(=O)[O-] 21968056 169159407 /nfs/dbraw/zinc/15/94/07/169159407.db2.gz WIVRIZOJCNHCPS-UHFFFAOYSA-N -1 0 180.163 0.875 50 0 in-vitro ACAARM NC(=O)[C@@H](Cc1ccccc1)C(=O)[O-] 39236893 169160076 /nfs/dbraw/zinc/16/00/76/169160076.db2.gz IVDCWEPTMADYRJ-MRVPVSSYSA-N -1 0 193.202 0.415 50 0 ACAARM NC(=O)[C@@H]1CCC[C@@H](C(=O)[O-])C1 60280124 169160682 /nfs/dbraw/zinc/16/06/82/169160682.db2.gz CYVYYDYCZRVNSF-PHDIDXHHSA-N -1 0 171.196 0.363 50 0 in-vitro ACAARM NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-] 136550 169160913 /nfs/dbraw/zinc/16/09/13/169160913.db2.gz LNNRRNLGMOUZCT-RITPCOANSA-N -1 0 171.196 0.363 50 0 ACAARM NC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-] 136547 169161169 /nfs/dbraw/zinc/16/11/69/169161169.db2.gz LNNRRNLGMOUZCT-PHDIDXHHSA-N -1 0 171.196 0.363 50 0 in-vitro ACAARM NC(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1 60280127 169161553 /nfs/dbraw/zinc/16/15/53/169161553.db2.gz CYVYYDYCZRVNSF-RITPCOANSA-N -1 0 171.196 0.363 50 0 in-vitro ACAARM NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-] 136544 169162056 /nfs/dbraw/zinc/16/20/56/169162056.db2.gz LNNRRNLGMOUZCT-NTSWFWBYSA-N -1 0 171.196 0.363 50 0 ACAARM NC(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1 60280122 169162323 /nfs/dbraw/zinc/16/23/23/169162323.db2.gz CYVYYDYCZRVNSF-NTSWFWBYSA-N -1 0 171.196 0.363 50 0 in-vitro ACAARM NC(=O)[C@H](Cc1ccccc1)C(=O)[O-] 39236892 169162484 /nfs/dbraw/zinc/16/24/84/169162484.db2.gz IVDCWEPTMADYRJ-QMMMGPOBSA-N -1 0 193.202 0.415 50 0 ACAARM NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] 4321957 169163131 /nfs/dbraw/zinc/16/31/31/169163131.db2.gz LNNRRNLGMOUZCT-WDSKDSINSA-N -1 0 171.196 0.363 50 0 in-vitro ACAARM NC(=O)[C@H]1CCC[C@H](C(=O)[O-])C1 60280125 169163204 /nfs/dbraw/zinc/16/32/04/169163204.db2.gz CYVYYDYCZRVNSF-WDSKDSINSA-N -1 0 171.196 0.363 50 0 in-vitro ACAARM NC(=O)c1cc(C(=O)[O-])co1 95348406 169163508 /nfs/dbraw/zinc/16/35/08/169163508.db2.gz DKKSYOPQJASJHW-UHFFFAOYSA-N -1 0 155.109 0.077 50 0 in-vitro ACAARM NC(=O)c1cc(C(=O)[O-])ccc1F 75847350 169163979 /nfs/dbraw/zinc/16/39/79/169163979.db2.gz ZEPPHDDBCINTSE-UHFFFAOYSA-N -1 0 183.138 0.623 50 0 ACAARM NC(=O)c1cc(C(=O)[O-])ccc1O 14443339 169164313 /nfs/dbraw/zinc/16/43/13/169164313.db2.gz BRGDIYYHLQNVLQ-UHFFFAOYSA-N -1 0 181.147 0.189 50 0 ACAARM NC(=O)c1ccc(C(=O)[O-])o1 75542021 169164910 /nfs/dbraw/zinc/16/49/10/169164910.db2.gz CYEQGGCLPCDSFY-UHFFFAOYSA-N -1 0 155.109 0.077 50 0 in-vitro ACAARM NC(=O)c1cccc(C(=O)[O-])c1 2529286 169165194 /nfs/dbraw/zinc/16/51/94/169165194.db2.gz FVUKYCZRWSQGAS-UHFFFAOYSA-N -1 0 165.148 0.484 50 0 in-vitro ACAARM NC(=S)[S-] 59072119 169166018 /nfs/dbraw/zinc/16/60/18/169166018.db2.gz DKVNPHBNOWQYFE-UHFFFAOYSA-N -1 0 93.176 0.160 50 0 in-vitro,metabolite ACAARM NC(=S)SCCC(=O)[O-] 5410890 169166354 /nfs/dbraw/zinc/16/63/54/169166354.db2.gz WIJJWWIBCIACQL-UHFFFAOYSA-N -1 0 165.239 0.438 50 0 in-vitro ACAARM NCC(=O)c1ccc(O)cc1 33821320 169176361 /nfs/dbraw/zinc/17/63/61/169176361.db2.gz MLKZSLFDXAYSHO-UHFFFAOYSA-N -1 0 151.165 0.534 50 0 in-vitro ACAARM [NH3+]CCC[P@@](=O)([O-])CCC(=O)[O-] 2129388 169185366 /nfs/dbraw/zinc/18/53/66/169185366.db2.gz KLYFSWRDIBOHEE-UHFFFAOYSA-N -1 0 195.155 0.080 50 0 biogenic ACAARM NN(CC(=O)[O-])c1ccccc1 1706608 169232091 /nfs/dbraw/zinc/23/20/91/169232091.db2.gz AWPUZQSFPGSJPM-UHFFFAOYSA-N -1 0 166.180 0.451 50 0 ACAARM NN(CCC(=O)[O-])c1ccccc1 67350961 169232419 /nfs/dbraw/zinc/23/24/19/169232419.db2.gz MFBWBWWNOOPEFD-UHFFFAOYSA-N -1 0 180.207 0.841 50 0 ACAARM NNc1ccc(C(=O)[O-])nc1 39057679 169237364 /nfs/dbraw/zinc/23/73/64/169237364.db2.gz PWPODTNJDOITDE-UHFFFAOYSA-N -1 0 153.141 0.065 50 0 ACAARM NNc1ccc(C(=O)[O-])cc1 157417 169237382 /nfs/dbraw/zinc/23/73/82/169237382.db2.gz PCNFLKVWBDNNOW-UHFFFAOYSA-N -1 0 152.153 0.670 50 0 in-vitro ACAARM NNc1ccc(C(=O)[O-])cc1F 238580801 169237421 /nfs/dbraw/zinc/23/74/21/169237421.db2.gz HDICCNZUAPGNQM-UHFFFAOYSA-N -1 0 170.143 0.810 50 0 ACAARM NNc1ccc(CCC(=O)[O-])cc1 34595370 169237445 /nfs/dbraw/zinc/23/74/45/169237445.db2.gz AMMPQWOKQYHCHO-UHFFFAOYSA-N -1 0 180.207 0.989 50 0 in-vitro ACAARM NNc1ccc(C(=O)[O-])c(F)c1 238580705 169237625 /nfs/dbraw/zinc/23/76/25/169237625.db2.gz RFTKLXVGIDRDKH-UHFFFAOYSA-N -1 0 170.143 0.810 50 0 ACAARM NNc1ccc(F)c(C(=O)[O-])c1 218355113 169237729 /nfs/dbraw/zinc/23/77/29/169237729.db2.gz MSQLEHUHOPAZPJ-UHFFFAOYSA-N -1 0 170.143 0.810 50 0 ACAARM NNc1cc(C(=O)[O-])c(Cl)cn1 52507740 169237974 /nfs/dbraw/zinc/23/79/74/169237974.db2.gz RYSNTEMSDVIEKJ-UHFFFAOYSA-N -1 0 187.586 0.719 50 0 ACAARM NNc1ccc(CC(=O)[O-])cc1 1703336 169238111 /nfs/dbraw/zinc/23/81/11/169238111.db2.gz OLNQXLSMGCYOIM-UHFFFAOYSA-N -1 0 166.180 0.599 50 0 in-vitro ACAARM NNc1cccc(S(=O)(=O)[O-])c1 1847712 169238382 /nfs/dbraw/zinc/23/83/82/169238382.db2.gz ZDGHHRPKFCVOJL-UHFFFAOYSA-N -1 0 188.208 0.219 50 0 ACAARM NNc1nc(C(=O)[O-])cs1 5275069 169238631 /nfs/dbraw/zinc/23/86/31/169238631.db2.gz FZISXJSIHYXYEM-UHFFFAOYSA-N -1 0 159.170 0.127 50 0 ACAARM NNc1ccccc1C(=O)[O-] 389495 169238830 /nfs/dbraw/zinc/23/88/30/169238830.db2.gz KFGVDCBVGNMCJC-UHFFFAOYSA-N -1 0 152.153 0.670 50 0 in-vitro ACAARM NN=c1[n-]c(-c2cccnc2)no1 47844215 169238882 /nfs/dbraw/zinc/23/88/82/169238882.db2.gz OGEXCNFKRLCBJO-UHFFFAOYSA-N -1 0 177.167 0.417 50 0 in-vitro ACAARM NNc1cccc(C(=O)[O-])c1 1506736 169238974 /nfs/dbraw/zinc/23/89/74/169238974.db2.gz VBYDSMBICNUTKN-UHFFFAOYSA-N -1 0 152.153 0.670 50 0 in-vitro ACAARM NNc1cccc(C(=O)[O-])c1F 238581909 169238997 /nfs/dbraw/zinc/23/89/97/169238997.db2.gz NOXZITYQRAJJEW-UHFFFAOYSA-N -1 0 170.143 0.810 50 0 ACAARM NN=c1[n-]c(-c2ccncc2)no1 47844213 169239013 /nfs/dbraw/zinc/23/90/13/169239013.db2.gz YZEYTFZSJSNLAV-UHFFFAOYSA-N -1 0 177.167 0.417 50 0 in-vitro ACAARM NN=c1[nH]nc(Cl)cc1C(=O)[O-] 95802930 169239739 /nfs/dbraw/zinc/23/97/39/169239739.db2.gz XYSNHNLTNNUZLI-UHFFFAOYSA-N -1 0 188.574 0.114 50 0 in-vitro ACAARM NN=c1[n-]nc(C(F)(F)F)s1 12336338 169239757 /nfs/dbraw/zinc/23/97/57/169239757.db2.gz SKFBUURCTZKJRA-UHFFFAOYSA-N -1 0 184.146 0.843 50 0 in-vitro ACAARM NN=c1nc(-c2ccccc2)cn[n-]1 5086707 169239836 /nfs/dbraw/zinc/23/98/36/169239836.db2.gz XNMHGSWBLYFSHI-UHFFFAOYSA-N -1 0 187.206 0.824 50 0 in-vitro ACAARM NN=c1[n-]nc(C2CC2)s1 31977354 169239952 /nfs/dbraw/zinc/23/99/52/169239952.db2.gz VESRRWGBJZGSBP-UHFFFAOYSA-N -1 0 156.214 0.701 50 0 in-vitro ACAARM NOCc1ccc(C(=O)[O-])cc1 5569683 169239970 /nfs/dbraw/zinc/23/99/70/169239970.db2.gz OMRHFPOJOQVYRB-UHFFFAOYSA-N -1 0 167.164 0.775 50 0 ACAARM NN=c1[n-]nc(-c2ccccn2)s1 28002197 169240133 /nfs/dbraw/zinc/24/01/33/169240133.db2.gz RSVONYCWIHNESA-UHFFFAOYSA-N -1 0 193.235 0.886 50 0 in-vitro ACAARM NS(=O)(=O)c1ccc([O-])c(F)c1 83137892 169240780 /nfs/dbraw/zinc/24/07/80/169240780.db2.gz PLRUFMILEHPVPP-UHFFFAOYSA-N -1 0 191.183 0.179 50 0 in-vitro ACAARM NO[C@H](Cc1ccccc1)C(=O)[O-] 2379106 169240896 /nfs/dbraw/zinc/24/08/96/169240896.db2.gz BRKLOAHUJZWUQQ-MRVPVSSYSA-N -1 0 181.191 0.573 50 0 in-vitro ACAARM NO[C@@H](Cc1ccccc1)C(=O)[O-] 2562295 169241038 /nfs/dbraw/zinc/24/10/38/169241038.db2.gz BRKLOAHUJZWUQQ-QMMMGPOBSA-N -1 0 181.191 0.573 50 0 in-vitro ACAARM NS(=O)(=O)c1cc(F)ccc1[O-] 39054076 169241064 /nfs/dbraw/zinc/24/10/64/169241064.db2.gz BDKFWYFSEGBWHJ-UHFFFAOYSA-N -1 0 191.183 0.179 50 0 ACAARM N[C@@H](C(=O)[O-])c1ccco1 5063824 169241514 /nfs/dbraw/zinc/24/15/14/169241514.db2.gz DYFYPSCJKBYYNK-RXMQYKEDSA-N -1 0 141.126 0.364 50 0 ACAARM [NH3+][C@@H](C(=O)[O-])c1cccc(C(=O)[O-])c1 13347210 169241797 /nfs/dbraw/zinc/24/17/97/169241797.db2.gz REEQCKHBOMHDKN-SSDOTTSWSA-N -1 0 195.174 0.469 50 0 biogenic,in-vitro ACAARM NS(=O)(=O)c1ccccc1[O-] 32296849 169242344 /nfs/dbraw/zinc/24/23/44/169242344.db2.gz MOXDGMSQFFMNHA-UHFFFAOYSA-N -1 0 173.193 0.040 50 0 in-vitro ACAARM NS(=O)(=O)c1nc2ccccc2[n-]1 6490906 169242490 /nfs/dbraw/zinc/24/24/90/169242490.db2.gz XRGHQBXKSHAQRB-UHFFFAOYSA-N -1 0 197.219 0.210 50 0 in-vitro ACAARM N[C@@H](CCC(=O)[O-])C(F)(F)F 21981520 169243154 /nfs/dbraw/zinc/24/31/54/169243154.db2.gz FMHFLFRQGOQLBU-VKHMYHEASA-N -1 0 171.118 0.741 50 0 ACAARM N[C@@H](CC(=O)[O-])C(F)(F)F 1591295 169243632 /nfs/dbraw/zinc/24/36/32/169243632.db2.gz XRXQOEWWPPJVII-REOHCLBHSA-N -1 0 157.091 0.351 50 0 in-vitro ACAARM [NH3+][C@@H](CCCCC(=O)[O-])C(=O)[O-] 1594926 169244483 /nfs/dbraw/zinc/24/44/83/169244483.db2.gz JUQLUIFNNFIIKC-YFKPBYRVSA-N -1 0 175.184 0.043 50 0 endogenous,in-man ACAARM [NH3+][C@@H](CCCCCC(=O)[O-])C(=O)[O-] 2384796 169244667 /nfs/dbraw/zinc/24/46/67/169244667.db2.gz YOFPFYYTUIARDI-LURJTMIESA-N -1 0 189.211 0.433 50 0 in-vitro ACAARM N[C@@H](c1ccccc1)S(=O)(=O)[O-] 6575724 169249239 /nfs/dbraw/zinc/24/92/39/169249239.db2.gz SFQYPJWMDCFIGD-SSDOTTSWSA-N -1 0 187.220 0.532 50 0 ACAARM [NH3+][C@@H](c1ccccc1)P(=O)([O-])[O-] 1643275 169249262 /nfs/dbraw/zinc/24/92/62/169249262.db2.gz ZKFNOUUKULVDOB-SSDOTTSWSA-N -1 0 187.135 0.822 50 0 biogenic,in-vitro ACAARM [NH3+][C@H](C(=O)[O-])c1cccc(C(=O)[O-])c1 13347206 169262865 /nfs/dbraw/zinc/26/28/65/169262865.db2.gz REEQCKHBOMHDKN-ZETCQYMHSA-N -1 0 195.174 0.469 50 0 biogenic,in-vitro ACAARM N[C@H](C(=O)[O-])c1ccco1 6059074 169263601 /nfs/dbraw/zinc/26/36/01/169263601.db2.gz DYFYPSCJKBYYNK-YFKPBYRVSA-N -1 0 141.126 0.364 50 0 ACAARM N[C@H](CC(=O)[O-])C(F)(F)F 2168540 169264196 /nfs/dbraw/zinc/26/41/96/169264196.db2.gz XRXQOEWWPPJVII-UWTATZPHSA-N -1 0 157.091 0.351 50 0 in-vitro ACAARM [NH3+][C@H](CCCCCC(=O)[O-])C(=O)[O-] 2567644 169264637 /nfs/dbraw/zinc/26/46/37/169264637.db2.gz YOFPFYYTUIARDI-ZCFIWIBFSA-N -1 0 189.211 0.433 50 0 in-vitro ACAARM N[C@H](CCC(=O)[O-])C(F)(F)F 21981522 169264952 /nfs/dbraw/zinc/26/49/52/169264952.db2.gz FMHFLFRQGOQLBU-GSVOUGTGSA-N -1 0 171.118 0.741 50 0 ACAARM [NH3+][C@H](CCCCC(=O)[O-])C(=O)[O-] 2169351 169265631 /nfs/dbraw/zinc/26/56/31/169265631.db2.gz JUQLUIFNNFIIKC-RXMQYKEDSA-N -1 0 175.184 0.043 50 0 endogenous,in-man ACAARM [NH3+][C@H](c1ccccc1)P(=O)([O-])[O-] 1720908 169269606 /nfs/dbraw/zinc/26/96/06/169269606.db2.gz ZKFNOUUKULVDOB-ZETCQYMHSA-N -1 0 187.135 0.822 50 0 biogenic,in-vitro ACAARM N[C@H](c1ccccc1)S(=O)(=O)[O-] 1562658 169269723 /nfs/dbraw/zinc/26/97/23/169269723.db2.gz SFQYPJWMDCFIGD-ZETCQYMHSA-N -1 0 187.220 0.532 50 0 ACAARM Nc1cc(=O)[n-]n1-c1ccccn1 5940839 169284041 /nfs/dbraw/zinc/28/40/41/169284041.db2.gz RKYMKZBWOFGDLO-UHFFFAOYSA-N -1 0 176.179 0.143 50 0 ACAARM Nc1cc(=O)[n-]n1-c1ccc(F)cc1 40907097 169284180 /nfs/dbraw/zinc/28/41/80/169284180.db2.gz KRSFBYCHYMVLQN-UHFFFAOYSA-N -1 0 193.181 0.887 50 0 ACAARM Nc1cc(=O)[n-]n1-c1ccccc1F 40907095 169284279 /nfs/dbraw/zinc/28/42/79/169284279.db2.gz TYYKIZIVKRVVOC-UHFFFAOYSA-N -1 0 193.181 0.887 50 0 ACAARM Nc1cc(=O)[n-]c(C(F)(F)F)n1 11919798 169284380 /nfs/dbraw/zinc/28/43/80/169284380.db2.gz RCAWEPKTQGJPBV-UHFFFAOYSA-N -1 0 179.101 0.371 50 0 in-vitro ACAARM Nc1cc(C2CC2)nn1CC(=O)[O-] 20085894 169284666 /nfs/dbraw/zinc/28/46/66/169284666.db2.gz IBMDYHOPKOCXIN-UHFFFAOYSA-N -1 0 181.195 0.427 50 0 ACAARM Nc1cc(C(=O)[O-])c2[nH]ncc2c1 45028239 169284974 /nfs/dbraw/zinc/28/49/74/169284974.db2.gz PMABGGGOKOFJCK-UHFFFAOYSA-N -1 0 177.163 0.843 50 0 in-vitro ACAARM Nc1cc(C(=O)[O-])n(CC(F)F)n1 72209687 169285004 /nfs/dbraw/zinc/28/50/04/169285004.db2.gz BDTNVPMNJDCHST-UHFFFAOYSA-N -1 0 191.137 0.429 50 0 ACAARM Nc1cc(CC(=O)[O-])ccc1O 4051765 169285014 /nfs/dbraw/zinc/28/50/14/169285014.db2.gz AOZKIUFHHMUPGU-UHFFFAOYSA-N -1 0 167.164 0.602 50 0 in-vitro ACAARM Nc1cc(C(=O)[O-])[nH]c(=S)n1 8617786 169285016 /nfs/dbraw/zinc/28/50/16/169285016.db2.gz CVGSFWTYSNYOKF-UHFFFAOYSA-N -1 0 171.181 0.046 50 0 ACAARM Nc1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1 66327981 169285240 /nfs/dbraw/zinc/28/52/40/169285240.db2.gz IHEBMGYEECNNJH-UHFFFAOYSA-N -1 0 182.135 0.060 50 0 ACAARM Nc1cc(CCC(=O)[O-])ccc1O 152602 169285417 /nfs/dbraw/zinc/28/54/17/169285417.db2.gz NAFCORCYCNQCQN-UHFFFAOYSA-N -1 0 181.191 0.992 50 0 ACAARM Nc1cc(C(=O)[O-])c(O)cc1O 82049789 169285570 /nfs/dbraw/zinc/28/55/70/169285570.db2.gz WCDMNZRFRZYKDG-UHFFFAOYSA-N -1 0 169.136 0.378 50 0 ACAARM Nc1cc(CC(=O)[O-])ccn1 21985032 169285610 /nfs/dbraw/zinc/28/56/10/169285610.db2.gz MAPLKZRJKHIYAZ-UHFFFAOYSA-N -1 0 152.153 0.291 50 0 in-vitro ACAARM Nc1cc(CCC(=O)[O-])ccn1 144698309 169285614 /nfs/dbraw/zinc/28/56/14/169285614.db2.gz PQBXXLGUCNCWQI-UHFFFAOYSA-N -1 0 166.180 0.681 50 0 ACAARM Nc1cc(C(=O)[O-])ccc1O 157172 169285664 /nfs/dbraw/zinc/28/56/64/169285664.db2.gz MRBKRZAPGUCWOS-UHFFFAOYSA-N -1 0 153.137 0.673 50 0 endogenous,in-vitro ACAARM Nc1cc(Cl)nnc1C(=O)[O-] 95935524 169285736 /nfs/dbraw/zinc/28/57/36/169285736.db2.gz KTJCYRAYCFMZKL-UHFFFAOYSA-N -1 0 173.559 0.410 50 0 ACAARM Nc1cc(F)c(O)cc1C(=O)[O-] 50035180 169285964 /nfs/dbraw/zinc/28/59/64/169285964.db2.gz IKMAMBNXGFEOHS-UHFFFAOYSA-N -1 0 171.127 0.812 50 0 in-vitro ACAARM Nc1cc(F)ccc1-c1n[nH]c(=O)[n-]1 42040472 169286551 /nfs/dbraw/zinc/28/65/51/169286551.db2.gz VRGYMOGDXSIYIC-UHFFFAOYSA-N -1 0 194.169 0.486 50 0 ACAARM Nc1cc(F)c(C(=O)[O-])cc1N 125083529 169286572 /nfs/dbraw/zinc/28/65/72/169286572.db2.gz VMZYHYPZUMUAPN-UHFFFAOYSA-N -1 0 170.143 0.688 50 0 ACAARM Nc1cc(F)cc(C(=O)[O-])c1N 36378527 169286608 /nfs/dbraw/zinc/28/66/08/169286608.db2.gz QOAHUTZAPQUPND-UHFFFAOYSA-N -1 0 170.143 0.688 50 0 in-vitro ACAARM Nc1cc(S(=O)(=O)[O-])ccc1O 1576860 169286762 /nfs/dbraw/zinc/28/67/62/169286762.db2.gz ULUIMLJNTCECJU-UHFFFAOYSA-N -1 0 189.192 0.221 50 0 in-vitro ACAARM Nc1cc(F)ncc1C(=O)[O-] 95707580 169286914 /nfs/dbraw/zinc/28/69/14/169286914.db2.gz WNWPRDIDJSDJDG-UHFFFAOYSA-N -1 0 156.116 0.501 50 0 in-vitro ACAARM Nc1cc(O)cc(C(=O)[O-])c1 968065 169286921 /nfs/dbraw/zinc/28/69/21/169286921.db2.gz QPEJHSFTZVMSJH-UHFFFAOYSA-N -1 0 153.137 0.673 50 0 in-vitro ACAARM Nc1cc(N)cc(C(=O)[O-])c1 388096 169286995 /nfs/dbraw/zinc/28/69/95/169286995.db2.gz UENRXLSRMCSUSN-UHFFFAOYSA-N -1 0 152.153 0.549 50 0 in-vitro ACAARM Nc1cc(=O)[n-]c(Cl)n1 39053153 169287143 /nfs/dbraw/zinc/28/71/43/169287143.db2.gz CZOBFXHVXPTWPT-UHFFFAOYSA-N -1 0 145.549 0.418 50 0 in-vitro ACAARM Nc1cc(O)ccc1C(=O)[O-] 13352602 169287296 /nfs/dbraw/zinc/28/72/96/169287296.db2.gz DPELYVFAULJYNX-UHFFFAOYSA-N -1 0 153.137 0.673 50 0 in-vitro ACAARM Nc1cc(F)cnc1C(=O)[O-] 71790064 169287371 /nfs/dbraw/zinc/28/73/71/169287371.db2.gz FKAPYWMIMWHEGR-UHFFFAOYSA-N -1 0 156.116 0.501 50 0 ACAARM Nc1cc(S(=O)(=O)[O-])ccc1F 36533762 169287561 /nfs/dbraw/zinc/28/75/61/169287561.db2.gz NLCRWSSYHCTAOQ-UHFFFAOYSA-N -1 0 191.183 0.655 50 0 in-vitro ACAARM Nc1cc(N)c(O)c(C(=O)[O-])c1 34744044 169287673 /nfs/dbraw/zinc/28/76/73/169287673.db2.gz HQURVGSRQBOZEX-UHFFFAOYSA-N -1 0 168.152 0.255 50 0 in-vitro ACAARM Nc1cc(C(=O)[O-])[nH]c(=O)c1 95766030 169287900 /nfs/dbraw/zinc/28/79/00/169287900.db2.gz PLYVADJYRTXTBV-UHFFFAOYSA-N -1 0 154.125 0.068 50 0 ACAARM Nc1cc2[nH]c(=O)[nH]c2cc1C(=O)[O-] 81977988 169288665 /nfs/dbraw/zinc/28/86/65/169288665.db2.gz SRJPIRMGEWZPFI-UHFFFAOYSA-N -1 0 193.162 0.137 50 0 ACAARM Nc1cc2c(c(C(=O)[O-])c1)OCCO2 62350568 169288689 /nfs/dbraw/zinc/28/86/89/169288689.db2.gz FSRYNXDRMYDGKD-UHFFFAOYSA-N -1 0 195.174 0.738 50 0 in-vitro ACAARM Nc1cc2c(cc1C(=O)[O-])OCCO2 3888730 169289302 /nfs/dbraw/zinc/28/93/02/169289302.db2.gz HYJPNUZJSIEYGD-UHFFFAOYSA-N -1 0 195.174 0.738 50 0 in-vitro ACAARM Nc1cc2[nH]cnc2cc1C(=O)[O-] 45820972 169289349 /nfs/dbraw/zinc/28/93/49/169289349.db2.gz ARUKNYKTXCZOHF-UHFFFAOYSA-N -1 0 177.163 0.843 50 0 ACAARM Nc1cc2c(cc1C(=O)[O-])OCO2 3888941 169289427 /nfs/dbraw/zinc/28/94/27/169289427.db2.gz OJTOAMSTANUUMJ-UHFFFAOYSA-N -1 0 181.147 0.696 50 0 in-vitro ACAARM Nc1ccc(-c2n[n-]c(=O)o2)cc1 1717609 169289609 /nfs/dbraw/zinc/28/96/09/169289609.db2.gz XYEUOVMKEQAHOS-UHFFFAOYSA-N -1 0 177.163 0.612 50 0 in-vitro ACAARM Nc1ccc(-c2nc(=O)o[n-]2)cc1 35881944 169290004 /nfs/dbraw/zinc/29/00/04/169290004.db2.gz DCTSCCYMGLMYKY-UHFFFAOYSA-N -1 0 177.163 0.612 50 0 in-vitro ACAARM Nc1ccc(/C=C/C(=O)[O-])cn1 38949230 169290210 /nfs/dbraw/zinc/29/02/10/169290210.db2.gz RKTFOZFRTWRSLT-DUXPYHPUSA-N -1 0 164.164 0.762 50 0 in-vitro ACAARM Nc1ccc(-c2n[nH]c(=O)[n-]2)cc1 41637811 169290529 /nfs/dbraw/zinc/29/05/29/169290529.db2.gz PTRGALQIJCOLDX-UHFFFAOYSA-N -1 0 176.179 0.347 50 0 in-vitro ACAARM Nc1ccc(CC(=O)[O-])cn1 26895496 169291043 /nfs/dbraw/zinc/29/10/43/169291043.db2.gz CKUZZJJDLFBRDE-UHFFFAOYSA-N -1 0 152.153 0.291 50 0 in-vitro ACAARM Nc1ccc(C(=O)[O-])nc1 2584046 169291079 /nfs/dbraw/zinc/29/10/79/169291079.db2.gz WDJARUKOMOGTHA-UHFFFAOYSA-N -1 0 138.126 0.362 50 0 in-vitro ACAARM Nc1ccc(C(=O)[O-])cc1 920 169291115 /nfs/dbraw/zinc/29/11/15/169291115.db2.gz ALYNCZNDIQEVRV-UHFFFAOYSA-N -1 0 137.138 0.967 50 0 endogenous,world ACAARM Nc1ccc(C(=O)[O-])cc1O 156556 169291274 /nfs/dbraw/zinc/29/12/74/169291274.db2.gz NFPYJDZQOKCYIE-UHFFFAOYSA-N -1 0 153.137 0.673 50 0 in-vitro ACAARM Nc1ccc(C(=O)[O-])c(O)c1 922 169291302 /nfs/dbraw/zinc/29/13/02/169291302.db2.gz WUBBRNOQWQTFEX-UHFFFAOYSA-N -1 0 153.137 0.673 50 0 fda ACAARM Nc1ccc(C(=O)[O-])cc1OCCO 37289584 169291306 /nfs/dbraw/zinc/29/13/06/169291306.db2.gz AOEKTLZVHAMNGW-UHFFFAOYSA-N -1 0 197.190 0.338 50 0 ACAARM Nc1ccc(C(=O)[O-])c(F)n1 80784463 169291332 /nfs/dbraw/zinc/29/13/32/169291332.db2.gz BUKWNZIHQRGLST-UHFFFAOYSA-N -1 0 156.116 0.501 50 0 ACAARM Nc1ccc(C(=O)NCC(=O)[O-])cc1 119344 169291342 /nfs/dbraw/zinc/29/13/42/169291342.db2.gz HSMNQINEKMPTIC-UHFFFAOYSA-N -1 0 194.190 0.083 50 0 endogenous,fda ACAARM Nc1ccc(C(=O)[O-])cc1CO 140957050 169291356 /nfs/dbraw/zinc/29/13/56/169291356.db2.gz CBUKLMQFSKEQKL-UHFFFAOYSA-N -1 0 167.164 0.459 50 0 ACAARM Nc1ccc(CCC(=O)[O-])nc1 34423219 169291430 /nfs/dbraw/zinc/29/14/30/169291430.db2.gz VAPYBVXYAVISNI-UHFFFAOYSA-N -1 0 166.180 0.681 50 0 in-vitro ACAARM Nc1ccc(CC(=O)[O-])cc1N 5932962 169291635 /nfs/dbraw/zinc/29/16/35/169291635.db2.gz LIOBPVZSSVYQSS-UHFFFAOYSA-N -1 0 166.180 0.478 50 0 ACAARM Nc1ccc(C(=O)[O-])cn1 334127 169291639 /nfs/dbraw/zinc/29/16/39/169291639.db2.gz ZCIFWRHIEBXBOY-UHFFFAOYSA-N -1 0 138.126 0.362 50 0 in-vitro ACAARM Nc1ccc(C(=O)[O-])c(N)c1 1721748 169291662 /nfs/dbraw/zinc/29/16/62/169291662.db2.gz LDQMZKBIBRAZEA-UHFFFAOYSA-N -1 0 152.153 0.549 50 0 in-vitro ACAARM Nc1ccc(C(=O)[O-])cc1N 136437 169291701 /nfs/dbraw/zinc/29/17/01/169291701.db2.gz HEMGYNNCNNODNX-UHFFFAOYSA-N -1 0 152.153 0.549 50 0 biogenic,in-vitro ACAARM Nc1ccc(CCC(=O)[O-])cn1 77028192 169291912 /nfs/dbraw/zinc/29/19/12/169291912.db2.gz DNYMWQXLIYJTIO-UHFFFAOYSA-N -1 0 166.180 0.681 50 0 in-vitro ACAARM Nc1ccc(N)c(S(=O)(=O)[O-])c1 1848606 169292149 /nfs/dbraw/zinc/29/21/49/169292149.db2.gz HEAHMJLHQCESBZ-UHFFFAOYSA-N -1 0 188.208 0.098 50 0 in-vitro ACAARM Nc1ccc(S(=O)(=O)[O-])c(N)c1 1688384 169292474 /nfs/dbraw/zinc/29/24/74/169292474.db2.gz JVMSQRAXNZPDHF-UHFFFAOYSA-N -1 0 188.208 0.098 50 0 in-vitro ACAARM Nc1ccc(O)cc1C(=O)[O-] 2166823 169293141 /nfs/dbraw/zinc/29/31/41/169293141.db2.gz HYNQTSZBTIOFKH-UHFFFAOYSA-N -1 0 153.137 0.673 50 0 in-vitro ACAARM Nc1ccc(O)c(S(=O)(=O)[O-])c1 1574311 169293313 /nfs/dbraw/zinc/29/33/13/169293313.db2.gz SILINKWDNDDXTL-UHFFFAOYSA-N -1 0 189.192 0.221 50 0 ACAARM Nc1ccc(O)c(C(=O)[O-])c1 1688 169293321 /nfs/dbraw/zinc/29/33/21/169293321.db2.gz KBOPZPXVLCULAV-UHFFFAOYSA-N -1 0 153.137 0.673 50 0 fda ACAARM Nc1ccc([S@](=O)[O-])cc1 12410420 169293567 /nfs/dbraw/zinc/29/35/67/169293567.db2.gz YSEBWPQBEDKBBV-UHFFFAOYSA-N -1 0 157.194 0.849 50 0 ACAARM Nc1ccc([C@@H](O)C(=O)[O-])cc1 76163305 169293607 /nfs/dbraw/zinc/29/36/07/169293607.db2.gz YJGSMLNQLMZMJD-SSDOTTSWSA-N -1 0 167.164 0.387 50 0 ACAARM Nc1ccc([C@H](O)C(=O)[O-])cc1 76163304 169293608 /nfs/dbraw/zinc/29/36/08/169293608.db2.gz YJGSMLNQLMZMJD-ZETCQYMHSA-N -1 0 167.164 0.387 50 0 ACAARM Nc1ccc(S(=O)(=O)[O-])cc1N 1593824 169294027 /nfs/dbraw/zinc/29/40/27/169294027.db2.gz FKSRSWQTEJTBMI-UHFFFAOYSA-N -1 0 188.208 0.098 50 0 ACAARM Nc1ccc(S(=O)(=O)[O-])cc1 1530397 169294173 /nfs/dbraw/zinc/29/41/73/169294173.db2.gz HVBSAKJJOYLTQU-UHFFFAOYSA-N -1 0 173.193 0.516 50 0 biogenic,in-man ACAARM Nc1ccc2c(c1)nnn2[O-] 3096055 169294996 /nfs/dbraw/zinc/29/49/96/169294996.db2.gz GZOKHDUCLASGDC-UHFFFAOYSA-N -1 0 150.141 0.251 50 0 ACAARM Nc1cccc(-c2n[nH]c(=O)[n-]2)c1 34604332 169295266 /nfs/dbraw/zinc/29/52/66/169295266.db2.gz DMZMJLYKSZJTIV-UHFFFAOYSA-N -1 0 176.179 0.347 50 0 in-vitro ACAARM Nc1ccc2cn[nH]c2c1C(=O)[O-] 112588 169295368 /nfs/dbraw/zinc/29/53/68/169295368.db2.gz WTUZXIHJWWGAMI-UHFFFAOYSA-N -1 0 177.163 0.843 50 0 in-vitro ACAARM Nc1cccc(C(=O)[O-])c1 388179 169295652 /nfs/dbraw/zinc/29/56/52/169295652.db2.gz XFDUHJPVQKIXHO-UHFFFAOYSA-N -1 0 137.138 0.967 50 0 biogenic,investigational ACAARM Nc1cccc(C(=O)[O-])c1N 1420532 169295762 /nfs/dbraw/zinc/29/57/62/169295762.db2.gz KKTUQAYCCLMNOA-UHFFFAOYSA-N -1 0 152.153 0.549 50 0 in-vitro ACAARM Nc1cccc(C(=O)NCC(=O)[O-])c1 25985875 169295820 /nfs/dbraw/zinc/29/58/20/169295820.db2.gz BPHIOAMLFZIGML-UHFFFAOYSA-N -1 0 194.190 0.083 50 0 ACAARM Nc1ccc2nc(C(=O)[O-])cn2c1 91692487 169295851 /nfs/dbraw/zinc/29/58/51/169295851.db2.gz DOZRRDMNSHDPHW-UHFFFAOYSA-N -1 0 177.163 0.615 50 0 ACAARM Nc1ccc2cnn(CC(=O)[O-])c2c1 11757215 169295941 /nfs/dbraw/zinc/29/59/41/169295941.db2.gz KLJDJJVTCUIKDT-UHFFFAOYSA-N -1 0 191.190 0.703 50 0 ACAARM Nc1cccc(OCC(=O)[O-])c1 1669686 169296309 /nfs/dbraw/zinc/29/63/09/169296309.db2.gz OIWJQYPZFXSJRU-UHFFFAOYSA-N -1 0 167.164 0.732 50 0 in-vitro ACAARM Nc1cccc(S(=O)(=O)[O-])c1 1530396 169296315 /nfs/dbraw/zinc/29/63/15/169296315.db2.gz ZAJAQTYSTDTMCU-UHFFFAOYSA-N -1 0 173.193 0.516 50 0 in-vitro ACAARM Nc1cccc(CC(=O)[O-])c1N 115002781 169296331 /nfs/dbraw/zinc/29/63/31/169296331.db2.gz FIYNNIMRGIRYEO-UHFFFAOYSA-N -1 0 166.180 0.478 50 0 in-vitro ACAARM Nc1cccc(CC(=O)[O-])c1 154768 169296389 /nfs/dbraw/zinc/29/63/89/169296389.db2.gz XUSKZLBLGHBCLD-UHFFFAOYSA-N -1 0 151.165 0.896 50 0 in-vitro ACAARM Nc1cccc(O)c1S(=O)(=O)[O-] 2170561 169296514 /nfs/dbraw/zinc/29/65/14/169296514.db2.gz RSWBDNVBJPQFAN-UHFFFAOYSA-N -1 0 189.192 0.221 50 0 ACAARM Nc1cccc([C@@H](O)C(=O)[O-])c1 34128462 169296541 /nfs/dbraw/zinc/29/65/41/169296541.db2.gz CSCYUKHWQGONIX-SSDOTTSWSA-N -1 0 167.164 0.387 50 0 ACAARM Nc1cccc(C(=O)[O-])c1O 88619 169296924 /nfs/dbraw/zinc/29/69/24/169296924.db2.gz IQGMRVWUTCYCST-UHFFFAOYSA-N -1 0 153.137 0.673 50 0 world ACAARM Nc1cccc(O)c1C(=O)[O-] 13513047 169297053 /nfs/dbraw/zinc/29/70/53/169297053.db2.gz UZSDRHVOBLQYCX-UHFFFAOYSA-N -1 0 153.137 0.673 50 0 in-vitro ACAARM Nc1cccc(C(=O)[O-])n1 336886 169297137 /nfs/dbraw/zinc/29/71/37/169297137.db2.gz NMCKJFCJIHCHIS-UHFFFAOYSA-N -1 0 138.126 0.362 50 0 in-vitro ACAARM Nc1cccc2c1OC[C@@H](C(=O)[O-])C2 20380807 169297568 /nfs/dbraw/zinc/29/75/68/169297568.db2.gz FGBDSDAJFOENPU-ZETCQYMHSA-N -1 0 193.202 0.905 50 0 ACAARM Nc1cccc2c1OC[C@H](C(=O)[O-])C2 20380802 169297776 /nfs/dbraw/zinc/29/77/76/169297776.db2.gz FGBDSDAJFOENPU-SSDOTTSWSA-N -1 0 193.202 0.905 50 0 ACAARM Nc1cccc([C@H](O)C(=O)[O-])c1 34128460 169297942 /nfs/dbraw/zinc/29/79/42/169297942.db2.gz CSCYUKHWQGONIX-ZETCQYMHSA-N -1 0 167.164 0.387 50 0 ACAARM Nc1ccccc1[C@@H](O)C(=O)[O-] 34185364 169298215 /nfs/dbraw/zinc/29/82/15/169298215.db2.gz PELZSIOHTVZCEY-SSDOTTSWSA-N -1 0 167.164 0.387 50 0 ACAARM Nc1ccccc1C(=O)[O-] 47985 169298229 /nfs/dbraw/zinc/29/82/29/169298229.db2.gz RWZYAGGXGHYGMB-UHFFFAOYSA-N -1 0 137.138 0.967 50 0 in-man,metabolite ACAARM Nc1ccccc1C(=O)C(=O)[O-] 2026646 169298260 /nfs/dbraw/zinc/29/82/60/169298260.db2.gz MQMWPBBDMIYYMI-UHFFFAOYSA-N -1 0 165.148 0.536 50 0 in-vitro ACAARM Nc1ccccc1S(=O)(=O)[O-] 1530395 169298330 /nfs/dbraw/zinc/29/83/30/169298330.db2.gz ZMCHBSMFKQYNKA-UHFFFAOYSA-N -1 0 173.193 0.516 50 0 endogenous,in-vitro ACAARM Nc1ccccc1P(=O)([O-])[O-] 1594775 169298362 /nfs/dbraw/zinc/29/83/62/169298362.db2.gz BMYBKYQDGKGCSU-UHFFFAOYSA-N -1 0 173.108 0.072 50 0 ACAARM Nc1ccccc1C(=O)NCC(=O)[O-] 2560820 169298511 /nfs/dbraw/zinc/29/85/11/169298511.db2.gz DEFPNMKDESPGBA-UHFFFAOYSA-N -1 0 194.190 0.083 50 0 in-vitro ACAARM Nc1ccccc1N1CC(C(=O)[O-])C1 95494853 169298520 /nfs/dbraw/zinc/29/85/20/169298520.db2.gz QUSIGIRDLRJTSL-UHFFFAOYSA-N -1 0 192.218 0.790 50 0 in-vitro ACAARM Nc1ccccc1[C@H](O)C(=O)[O-] 34185362 169298529 /nfs/dbraw/zinc/29/85/29/169298529.db2.gz PELZSIOHTVZCEY-ZETCQYMHSA-N -1 0 167.164 0.387 50 0 ACAARM Nc1ccccc1CC(=O)[O-] 2509868 169299000 /nfs/dbraw/zinc/29/90/00/169299000.db2.gz KHMNCHDUSFCTGK-UHFFFAOYSA-N -1 0 151.165 0.896 50 0 ACAARM Nc1cccn2cc(C(=O)[O-])nc12 40447988 169299351 /nfs/dbraw/zinc/29/93/51/169299351.db2.gz OAJBBKUXYOZAPH-UHFFFAOYSA-N -1 0 177.163 0.615 50 0 ACAARM Nc1cccnc1CC(=O)[O-] 65731476 169299420 /nfs/dbraw/zinc/29/94/20/169299420.db2.gz MWRPQJISCIAKFV-UHFFFAOYSA-N -1 0 152.153 0.291 50 0 ACAARM Nc1ccnc(C(=O)[O-])c1 2456180 169299554 /nfs/dbraw/zinc/29/95/54/169299554.db2.gz JRZBTJVSAANBEV-UHFFFAOYSA-N -1 0 138.126 0.362 50 0 in-vitro ACAARM Nc1cccnc1C(=O)[O-] 330903 169300010 /nfs/dbraw/zinc/30/00/10/169300010.db2.gz BOOMHTFCWOJWFO-UHFFFAOYSA-N -1 0 138.126 0.362 50 0 in-vitro ACAARM Nc1cn(CC(F)F)nc1C(=O)[O-] 223249372 169301232 /nfs/dbraw/zinc/30/12/32/169301232.db2.gz HAWPABMOIQFEAA-UHFFFAOYSA-N -1 0 191.137 0.429 50 0 ACAARM Nc1c[nH]c2nc(C(=O)[O-])cc-2c1 84233090 169301456 /nfs/dbraw/zinc/30/14/56/169301456.db2.gz VWHLUZNJRYXVRE-UHFFFAOYSA-N -1 0 177.163 0.843 50 0 ACAARM Nc1cnc(C(=O)[O-])s1 1752172 169301731 /nfs/dbraw/zinc/30/17/31/169301731.db2.gz FKKICIWSHIXJSI-UHFFFAOYSA-N -1 0 144.155 0.424 50 0 ACAARM Nc1cnc(F)cc1C(=O)[O-] 2525015 169301932 /nfs/dbraw/zinc/30/19/32/169301932.db2.gz DKYUCRYPZALEMP-UHFFFAOYSA-N -1 0 156.116 0.501 50 0 in-vitro ACAARM Nc1cnn(CC(F)F)c1C(=O)[O-] 223249297 169302588 /nfs/dbraw/zinc/30/25/88/169302588.db2.gz OAEVSGLXUDMENS-UHFFFAOYSA-N -1 0 191.137 0.429 50 0 ACAARM Nc1cnccc1C(=O)[O-] 165882 169302653 /nfs/dbraw/zinc/30/26/53/169302653.db2.gz FYEQKMAVRYRMBL-UHFFFAOYSA-N -1 0 138.126 0.362 50 0 in-vitro ACAARM Nc1cnccc1CC(=O)[O-] 81991146 169302790 /nfs/dbraw/zinc/30/27/90/169302790.db2.gz ZJNSNLGAFDATPK-UHFFFAOYSA-N -1 0 152.153 0.291 50 0 ACAARM Nc1cncc(C(=O)[O-])c1 967308 169302805 /nfs/dbraw/zinc/30/28/05/169302805.db2.gz BYIORJAACCWFPU-UHFFFAOYSA-N -1 0 138.126 0.362 50 0 in-vitro ACAARM Nc1cnn(CCF)c1C(=O)[O-] 95098604 169302896 /nfs/dbraw/zinc/30/28/96/169302896.db2.gz YVGKAOQQOAZKCY-UHFFFAOYSA-N -1 0 173.147 0.133 50 0 ACAARM Nc1n[nH]c2cccc(C(=O)[O-])c12 98180471 169303242 /nfs/dbraw/zinc/30/32/42/169303242.db2.gz YYTKSZWPLVNZPP-UHFFFAOYSA-N -1 0 177.163 0.843 50 0 in-vitro ACAARM Nc1n[nH]c(C(=O)[O-])c1Cl 5387413 169303467 /nfs/dbraw/zinc/30/34/67/169303467.db2.gz MWZRQELJATZCTO-UHFFFAOYSA-N -1 0 161.548 0.344 50 0 in-vitro ACAARM Nc1csnc1C(=O)[O-] 1224079 169303569 /nfs/dbraw/zinc/30/35/69/169303569.db2.gz KRPHJQAXNPHVRE-UHFFFAOYSA-N -1 0 144.155 0.424 50 0 in-vitro ACAARM Nc1[nH]nc2ncc(C(=O)[O-])cc12 96029605 169304089 /nfs/dbraw/zinc/30/40/89/169304089.db2.gz VXJHBBSBNCHTOF-UHFFFAOYSA-N -1 0 178.151 0.238 50 0 ACAARM Nc1nc(CCC(=O)[O-])cs1 1769323 169304287 /nfs/dbraw/zinc/30/42/87/169304287.db2.gz VJYCHPGHOKIDDH-UHFFFAOYSA-N -1 0 172.209 0.743 50 0 in-vitro ACAARM Nc1nc(CC(=O)[O-])cs1 155667 169304298 /nfs/dbraw/zinc/30/42/98/169304298.db2.gz DYCLHZPOADTVKK-UHFFFAOYSA-N -1 0 158.182 0.352 50 0 in-vitro ACAARM Nc1nc(C(=O)[O-])cs1 4202305 169304557 /nfs/dbraw/zinc/30/45/57/169304557.db2.gz FCLDUALXSYSMFB-UHFFFAOYSA-N -1 0 144.155 0.424 50 0 in-vitro ACAARM Nc1nc(C(=O)[O-])c2ccccc2n1 91301510 169304581 /nfs/dbraw/zinc/30/45/81/169304581.db2.gz JRGBSVQGSBEEEU-UHFFFAOYSA-N -1 0 189.174 0.910 50 0 ACAARM Nc1nc(C(=O)[O-])ccc1O 39206618 169305018 /nfs/dbraw/zinc/30/50/18/169305018.db2.gz RQGZPPDRBLARLZ-UHFFFAOYSA-N -1 0 154.125 0.068 50 0 in-vitro ACAARM Nc1nc(C2CC2)ncc1C(=O)[O-] 96301137 169305028 /nfs/dbraw/zinc/30/50/28/169305028.db2.gz UIBWDPBARXUJRG-UHFFFAOYSA-N -1 0 179.179 0.634 50 0 in-vitro ACAARM Nc1nc(N)c(C(=O)[O-])cc1Cl 98213471 169305478 /nfs/dbraw/zinc/30/54/78/169305478.db2.gz PLQMKIQPPSHFPD-UHFFFAOYSA-N -1 0 187.586 0.598 50 0 ACAARM Nc1nc(Cl)ncc1C(=O)[O-] 40435021 169305542 /nfs/dbraw/zinc/30/55/42/169305542.db2.gz WANKDJMLEJFSMC-UHFFFAOYSA-N -1 0 173.559 0.410 50 0 ACAARM Nc1nc(Cl)cnc1C(=O)[O-] 71257223 169305588 /nfs/dbraw/zinc/30/55/88/169305588.db2.gz QSLXZTVOEMVHSL-UHFFFAOYSA-N -1 0 173.559 0.410 50 0 ACAARM Nc1nc(O)c(CC(=O)[O-])s1 1239570 169305942 /nfs/dbraw/zinc/30/59/42/169305942.db2.gz YMUQFCODCOKKEL-UHFFFAOYSA-N -1 0 174.181 0.058 50 0 ACAARM Nc1nc2c(s1)CC[C@@H]2C(=O)[O-] 26423630 169306591 /nfs/dbraw/zinc/30/65/91/169306591.db2.gz KFYXOFMSRBYDBP-VKHMYHEASA-N -1 0 184.220 0.840 50 0 ACAARM Nc1nc2c(c(C(=O)[O-])n1)CCCC2 5134053 169306743 /nfs/dbraw/zinc/30/67/43/169306743.db2.gz VRWCLZQPQNNJAU-UHFFFAOYSA-N -1 0 193.206 0.636 50 0 in-vitro ACAARM Nc1nc2c(C(=O)[O-])cccn2n1 82729093 169306886 /nfs/dbraw/zinc/30/68/86/169306886.db2.gz WNQGKHDKAYETDU-UHFFFAOYSA-N -1 0 178.151 0.010 50 0 ACAARM Nc1nc2c(s1)CC[C@H]2C(=O)[O-] 26423633 169307368 /nfs/dbraw/zinc/30/73/68/169307368.db2.gz KFYXOFMSRBYDBP-GSVOUGTGSA-N -1 0 184.220 0.840 50 0 ACAARM Nc1ncc(C(=O)[O-])c2cc[nH]c12 89212976 169307511 /nfs/dbraw/zinc/30/75/11/169307511.db2.gz CXNLUOLXWHNQHM-UHFFFAOYSA-N -1 0 177.163 0.843 50 0 ACAARM Nc1ncc(C(=O)[O-])s1 1762884 169307520 /nfs/dbraw/zinc/30/75/20/169307520.db2.gz ZFMRDDYYJJCBKC-UHFFFAOYSA-N -1 0 144.155 0.424 50 0 in-vitro ACAARM Nc1ncc(Cl)c(=O)[n-]1 39052796 169307551 /nfs/dbraw/zinc/30/75/51/169307551.db2.gz GOCAKGMHAFDMNQ-UHFFFAOYSA-N -1 0 145.549 0.006 50 0 in-vitro ACAARM Nc1nc2ccccc2nc1C(=O)[O-] 1459907 169307674 /nfs/dbraw/zinc/30/76/74/169307674.db2.gz WINJFUJIPMQGNL-UHFFFAOYSA-N -1 0 189.174 0.910 50 0 in-vitro ACAARM Nc1ncc(/C=C/C(=O)[O-])cn1 14608604 169307827 /nfs/dbraw/zinc/30/78/27/169307827.db2.gz ZSTSKJFUYGWSPO-OWOJBTEDSA-N -1 0 165.152 0.157 50 0 in-vitro ACAARM Nc1nc[n-]c(=O)c1Br 18153660 169307938 /nfs/dbraw/zinc/30/79/38/169307938.db2.gz HZDFWPAVCWGZPV-UHFFFAOYSA-N -1 0 190.000 0.115 50 0 ACAARM Nc1ncc(Cl)nc1C(=O)[O-] 38540610 169307966 /nfs/dbraw/zinc/30/79/66/169307966.db2.gz TZEPSUWOCPVNMM-UHFFFAOYSA-N -1 0 173.559 0.410 50 0 in-vitro ACAARM Nc1ncc(C(=O)[O-])cc1O 40165650 169308018 /nfs/dbraw/zinc/30/80/18/169308018.db2.gz IMRUQBOWLPRJGN-UHFFFAOYSA-N -1 0 154.125 0.068 50 0 ACAARM Nc1ncc(Cl)c(C(=O)[O-])n1 1711125 169308027 /nfs/dbraw/zinc/30/80/27/169308027.db2.gz PDLZOTZLGNZOFS-UHFFFAOYSA-N -1 0 173.559 0.410 50 0 in-vitro ACAARM Nc1ncc(C(=O)[O-])cc1C=O 95773398 169308032 /nfs/dbraw/zinc/30/80/32/169308032.db2.gz XYUHIGCGECKWBV-UHFFFAOYSA-N -1 0 166.136 0.175 50 0 ACAARM Nc1ncc(CCC(=O)[O-])s1 60276697 169308066 /nfs/dbraw/zinc/30/80/66/169308066.db2.gz KWNMATRLTBXYKR-UHFFFAOYSA-N -1 0 172.209 0.743 50 0 in-vitro ACAARM Nc1ncc(C(=O)[O-])c(C2CC2)n1 43558527 169308080 /nfs/dbraw/zinc/30/80/80/169308080.db2.gz USRNLDWAUMPKHW-UHFFFAOYSA-N -1 0 179.179 0.634 50 0 ACAARM Nc1ncc(Br)c(=O)[n-]1 16698778 169308104 /nfs/dbraw/zinc/30/81/04/169308104.db2.gz PDLZQTZTKDRRAP-UHFFFAOYSA-N -1 0 190.000 0.115 50 0 in-vitro ACAARM Nc1nc[n-]c(=O)c1Cl 39052274 169308191 /nfs/dbraw/zinc/30/81/91/169308191.db2.gz YZNLBMDWBPRCAL-UHFFFAOYSA-N -1 0 145.549 0.006 50 0 in-vitro ACAARM Nc1ncc(CC(=O)[O-])s1 5161639 169308234 /nfs/dbraw/zinc/30/82/34/169308234.db2.gz APIMXAGCLCGUGB-UHFFFAOYSA-N -1 0 158.182 0.352 50 0 in-vitro ACAARM Nc1nc2ncccc2cc1C(=O)[O-] 4352649 169308376 /nfs/dbraw/zinc/30/83/76/169308376.db2.gz OWIABIJQOSFTKB-UHFFFAOYSA-N -1 0 189.174 0.910 50 0 in-vitro ACAARM Nc1ncccc1/C=C/C(=O)[O-] 12359541 169308471 /nfs/dbraw/zinc/30/84/71/169308471.db2.gz HKUVFKTUMTYXQT-ONEGZZNKSA-N -1 0 164.164 0.762 50 0 in-vitro ACAARM Nc1ncc2c(C(=O)[O-])c[nH]c2n1 107336686 169308893 /nfs/dbraw/zinc/30/88/93/169308893.db2.gz PTSQKPOLBAWMKD-UHFFFAOYSA-N -1 0 178.151 0.238 50 0 ACAARM Nc1ncc(F)cc1C(=O)[O-] 66054239 169308977 /nfs/dbraw/zinc/30/89/77/169308977.db2.gz LLLGMKGDTWQLRK-UHFFFAOYSA-N -1 0 156.116 0.501 50 0 ACAARM Nc1ncccc1C(=O)[O-] 331646 169309127 /nfs/dbraw/zinc/30/91/27/169309127.db2.gz KPIVDNYJNOPGBE-UHFFFAOYSA-N -1 0 138.126 0.362 50 0 in-vitro ACAARM Nc1ncccc1CC(=O)[O-] 34354165 169309338 /nfs/dbraw/zinc/30/93/38/169309338.db2.gz XIOPEJHJRPVVDJ-UHFFFAOYSA-N -1 0 152.153 0.291 50 0 in-vitro ACAARM Nc1ncnc(C(=O)[O-])c1Cl 72482132 169309642 /nfs/dbraw/zinc/30/96/42/169309642.db2.gz XIEDAMQXYCHOHG-UHFFFAOYSA-N -1 0 173.559 0.410 50 0 ACAARM Nc1ncnc2[nH]cc(C(=O)[O-])c12 35269952 169310008 /nfs/dbraw/zinc/31/00/08/169310008.db2.gz RZJHZSFLBFVOKR-UHFFFAOYSA-N -1 0 178.151 0.238 50 0 ACAARM Nc1ncnc2c(C(=O)[O-])csc12 95742669 169310131 /nfs/dbraw/zinc/31/01/31/169310131.db2.gz XHAMZTOKACCSNT-UHFFFAOYSA-N -1 0 195.203 0.972 50 0 ACAARM Nc1ncnc2cc(C(=O)[O-])ccc12 1293137 169310207 /nfs/dbraw/zinc/31/02/07/169310207.db2.gz LLWPSTZOWBGKFK-UHFFFAOYSA-N -1 0 189.174 0.910 50 0 in-vitro ACAARM Nc1nn(CC(=O)[O-])cc1Cl 2537411 169310594 /nfs/dbraw/zinc/31/05/94/169310594.db2.gz XGAMEXYJSYDWLB-UHFFFAOYSA-N -1 0 175.575 0.203 50 0 ACAARM Nc1nn(CC(F)F)cc1C(=O)[O-] 95836871 169310691 /nfs/dbraw/zinc/31/06/91/169310691.db2.gz CMSNHUYCWBEMBE-UHFFFAOYSA-N -1 0 191.137 0.429 50 0 ACAARM Nc1nn(CCC(=O)[O-])cc1Cl 2537415 169310777 /nfs/dbraw/zinc/31/07/77/169310777.db2.gz QWBCQBAMCWCPMP-UHFFFAOYSA-N -1 0 189.602 0.593 50 0 ACAARM Nc1nnc2ccc(C(=O)[O-])cn12 66324318 169310825 /nfs/dbraw/zinc/31/08/25/169310825.db2.gz PYFBZFHVWCARRH-UHFFFAOYSA-N -1 0 178.151 0.010 50 0 ACAARM Nc1nnc(SCC(=O)[O-])s1 3223816 169310891 /nfs/dbraw/zinc/31/08/91/169310891.db2.gz VCSGMDCNEWVILV-UHFFFAOYSA-N -1 0 191.237 0.297 50 0 in-vitro ACAARM Nc1ncnn2ccc(C(=O)[O-])c12 95707224 169311075 /nfs/dbraw/zinc/31/10/75/169311075.db2.gz LDGURUYQUUPXPF-UHFFFAOYSA-N -1 0 178.151 0.010 50 0 in-vitro ACAARM Nc1nnc(CCC(=O)[O-])s1 4384392 169311100 /nfs/dbraw/zinc/31/11/00/169311100.db2.gz RTWZBJXCDVCSSL-UHFFFAOYSA-N -1 0 173.197 0.138 50 0 ACAARM Nc1nn2cccnc2c1C(=O)[O-] 91692837 169311287 /nfs/dbraw/zinc/31/12/87/169311287.db2.gz RGVPAUFBNKASEL-UHFFFAOYSA-N -1 0 178.151 0.010 50 0 in-vitro ACAARM Nc1nscc1C(=O)[O-] 22861807 169312346 /nfs/dbraw/zinc/31/23/46/169312346.db2.gz UOLLMKJGLPMRAD-UHFFFAOYSA-N -1 0 144.155 0.424 50 0 in-vitro ACAARM Nn1c(=S)[n-]c2ccccc2c1=O 18244317 169312693 /nfs/dbraw/zinc/31/26/93/169312693.db2.gz FRPVOZIFQMSLTJ-UHFFFAOYSA-N -1 0 193.231 0.773 50 0 ACAARM Nn1c(C(F)(F)F)n[n-]c1=S 5124989 169312791 /nfs/dbraw/zinc/31/27/91/169312791.db2.gz CTUZXHZTENNONS-UHFFFAOYSA-N -1 0 184.146 0.299 50 0 in-vitro ACAARM Nn1c(=S)[n-]c2sccc2c1=O 38951084 169312887 /nfs/dbraw/zinc/31/28/87/169312887.db2.gz FCSOFUMBAJHQPS-UHFFFAOYSA-N -1 0 199.260 0.834 50 0 ACAARM Nn1c(=S)[n-]c2ccsc2c1=O 384266 169312983 /nfs/dbraw/zinc/31/29/83/169312983.db2.gz HLOBUTVTVXKFNC-UHFFFAOYSA-N -1 0 199.260 0.834 50 0 ACAARM O=C([N-]C1CC1)C(F)(F)F 5382452 169326329 /nfs/dbraw/zinc/32/63/29/169326329.db2.gz JTJCUEJOVGHRAU-UHFFFAOYSA-N -1 0 153.103 0.827 50 0 in-vitro ACAARM O=C([N-]CCCO)C(F)(F)F 2379684 169328351 /nfs/dbraw/zinc/32/83/51/169328351.db2.gz LOTWHTFZRDJSCL-UHFFFAOYSA-N -1 0 171.118 0.047 50 0 ACAARM O=C([O-])C=Cc1c[nH]cn1 34633903 169334019 /nfs/dbraw/zinc/33/40/19/169334019.db2.gz LOIYMIARKYCTBW-OWOJBTEDSA-N -1 0 138.126 0.508 50 0 endogenous,investigational ACAARM O=C([O-])/C=C/NC1CC1 102266266 169334025 /nfs/dbraw/zinc/33/40/25/169334025.db2.gz RMBZGFRPRFOSCD-ONEGZZNKSA-N -1 0 127.143 0.337 50 0 ACAARM O=C([O-])/C=C/c1cncnc1 2511471 169334068 /nfs/dbraw/zinc/33/40/68/169334068.db2.gz XZAOEYWVIVLYAL-OWOJBTEDSA-N -1 0 150.137 0.574 50 0 ACAARM O=C([O-])/C=C/c1cncc(O)c1 88611565 169334238 /nfs/dbraw/zinc/33/42/38/169334238.db2.gz IENCUXURMYOKEK-OWOJBTEDSA-N -1 0 165.148 0.885 50 0 in-vitro ACAARM O=C([O-])/C=C/C(=O)NC1CCCC1 12416900 169334255 /nfs/dbraw/zinc/33/42/55/169334255.db2.gz RBCOSUJOALVRNY-AATRIKPKSA-N -1 0 183.207 0.686 50 0 ACAARM O=C([O-])/C=C/c1cn[nH]c1 40543380 169334289 /nfs/dbraw/zinc/33/42/89/169334289.db2.gz WDHPQYQBAOMCNI-OWOJBTEDSA-N -1 0 138.126 0.508 50 0 in-vitro ACAARM O=C([O-])/C=C/c1cnccn1 1737062 169334372 /nfs/dbraw/zinc/33/43/72/169334372.db2.gz FQBJLSSHYOOFSG-OWOJBTEDSA-N -1 0 150.137 0.574 50 0 in-vitro ACAARM O=C([O-])/C=C/CF 1998589 169334373 /nfs/dbraw/zinc/33/43/73/169334373.db2.gz VLPAEVHYNQOJRT-OWOJBTEDSA-N -1 0 104.080 0.597 50 0 in-vitro ACAARM O=C([O-])/C=C/Cl 12358771 169334415 /nfs/dbraw/zinc/33/44/15/169334415.db2.gz MHMUCYJKZUZMNJ-OWOJBTEDSA-N -1 0 106.508 0.824 50 0 in-man ACAARM O=C([O-])/C=C/C(=O)Nc1nccs1 13152292 169334517 /nfs/dbraw/zinc/33/45/17/169334517.db2.gz UUHHOCIQPDUBSP-OWOJBTEDSA-N -1 0 198.203 0.722 50 0 ACAARM O=C([O-])/C=C/Br 1730113 169334528 /nfs/dbraw/zinc/33/45/28/169334528.db2.gz POAWTYXNXPEWCO-OWOJBTEDSA-N -1 0 150.959 0.980 50 0 in-vitro ACAARM O=C([O-])/C=C/c1ccncn1 1721243 169334558 /nfs/dbraw/zinc/33/45/58/169334558.db2.gz PPMHSAQFDNOZAL-OWOJBTEDSA-N -1 0 150.137 0.574 50 0 in-vitro ACAARM O=C([O-])/C=C/[C@@H]1CCOC1 44201257 169334715 /nfs/dbraw/zinc/33/47/15/169334715.db2.gz KMUGSVLWKSIBEG-UGQQDIOTSA-N -1 0 142.154 0.664 50 0 ACAARM O=C([O-])/C=C/[C@H]1CCOC1 44201258 169334798 /nfs/dbraw/zinc/33/47/98/169334798.db2.gz KMUGSVLWKSIBEG-IPWVHJGXSA-N -1 0 142.154 0.664 50 0 ACAARM O=C([O-])/C=C/C(=O)NCc1ccco1 212641 169334841 /nfs/dbraw/zinc/33/48/41/169334841.db2.gz SKBMOBUYXGBBMZ-ONEGZZNKSA-N -1 0 195.174 0.537 50 0 ACAARM 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169336641 /nfs/dbraw/zinc/33/66/41/169336641.db2.gz QOIMDRICSWPLLE-UHFFFAOYSA-N -1 0 178.191 0.602 50 0 ACAARM O=C([O-])C1CCC1 1673440 169336644 /nfs/dbraw/zinc/33/66/44/169336644.db2.gz TXWOGHSRPAYOML-UHFFFAOYSA-N -1 0 100.117 0.871 50 0 ACAARM O=C([O-])C1SCCS1 1684251 169336648 /nfs/dbraw/zinc/33/66/48/169336648.db2.gz DSOVOUOPKYLGID-UHFFFAOYSA-N -1 0 150.224 0.877 50 0 in-vitro ACAARM O=C([O-])c1cc(-c2ccncc2)[nH]n1 6732079 169336677 /nfs/dbraw/zinc/33/66/77/169336677.db2.gz LEQZHHIFSZKANV-UHFFFAOYSA-N -1 0 189.174 0.715 50 0 ACAARM O=C([O-])C1=NO[C@H]2CCC[C@H]12 4290074 169336695 /nfs/dbraw/zinc/33/66/95/169336695.db2.gz KQTVLXDCOVTAKY-WHFBIAKZSA-N -1 0 155.153 0.626 50 0 ACAARM O=C([O-])C1=C[C@H](C(F)(F)F)NN1 217738732 169336697 /nfs/dbraw/zinc/33/66/97/169336697.db2.gz PGUBVFPMCYLZSA-GSVOUGTGSA-N -1 0 182.101 0.351 50 0 ACAARM O=C([O-])C1Cc2nccnc2C1 82404387 169336744 /nfs/dbraw/zinc/33/67/44/169336744.db2.gz DOAFBKVQCVWJOW-UHFFFAOYSA-N -1 0 164.164 0.276 50 0 ACAARM 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/nfs/dbraw/zinc/33/73/87/169337387.db2.gz KOMIIPGAUWVSJY-SSDOTTSWSA-N -1 0 185.223 0.910 50 0 ACAARM O=C([O-])CCCc1cn[nH]c1 19088207 169337389 /nfs/dbraw/zinc/33/73/89/169337389.db2.gz JERYBZWKMTUGOW-UHFFFAOYSA-N -1 0 154.169 0.817 50 0 in-vitro ACAARM O=C([O-])CCC1=NNC(=O)CC1 180523 169337400 /nfs/dbraw/zinc/33/74/00/169337400.db2.gz BDGYTUXXYSPFCF-UHFFFAOYSA-N -1 0 170.168 0.117 50 0 in-vitro ACAARM O=C([O-])CCCNC(=O)C1CC1 11891826 169337422 /nfs/dbraw/zinc/33/74/22/169337422.db2.gz FBQKZCUKSMUAID-UHFFFAOYSA-N -1 0 171.196 0.377 50 0 in-vitro ACAARM O=C([O-])CCCC(=O)NC1CC1 5896730 169337483 /nfs/dbraw/zinc/33/74/83/169337483.db2.gz JMPYPPGFJJUXLA-UHFFFAOYSA-N -1 0 171.196 0.520 50 0 ACAARM O=C([O-])CCCNC(=O)c1ccco1 2495684 169337492 /nfs/dbraw/zinc/33/74/92/169337492.db2.gz HDSNAIVHZRIVLI-UHFFFAOYSA-N -1 0 197.190 0.874 50 0 ACAARM O=C([O-])CCCNC(=O)C(F)(F)F 1732852 169337503 /nfs/dbraw/zinc/33/75/03/169337503.db2.gz KTYYDHOWWCVUQJ-UHFFFAOYSA-N -1 0 199.128 0.530 50 0 ACAARM O=C([O-])CCCCO 1529525 169337505 /nfs/dbraw/zinc/33/75/05/169337505.db2.gz PHOJOSOUIAQEDH-UHFFFAOYSA-N -1 0 118.132 0.234 50 0 in-vivo ACAARM O=C([O-])CCCN1CCCCC1=O 19089989 169337512 /nfs/dbraw/zinc/33/75/12/169337512.db2.gz ZFABTULRPMUZDB-UHFFFAOYSA-N -1 0 185.223 0.864 50 0 in-vitro ACAARM O=C([O-])CCCCc1cn[nH]n1 95469479 169337522 /nfs/dbraw/zinc/33/75/22/169337522.db2.gz NLAOMPHIYUFTPV-UHFFFAOYSA-N -1 0 169.184 0.602 50 0 in-vitro ACAARM O=C([O-])CCC1OCCO1 15809771 169337528 /nfs/dbraw/zinc/33/75/28/169337528.db2.gz OMRKVBGGCFPFQR-UHFFFAOYSA-N -1 0 146.142 0.224 50 0 in-vitro ACAARM O=C([O-])CCCCN1C(=O)CCC1=O 6293084 169337547 /nfs/dbraw/zinc/33/75/47/169337547.db2.gz YSVHVEDBGWJYSI-UHFFFAOYSA-N -1 0 199.206 0.390 50 0 ACAARM O=C([O-])CCCC(=O)Nc1cc[nH]n1 16957858 169337548 /nfs/dbraw/zinc/33/75/48/169337548.db2.gz JNQGMNPUIMGCPI-UHFFFAOYSA-N -1 0 197.194 0.603 50 0 ACAARM O=C([O-])CCCC(=O)N1CCCC1 204079 169337599 /nfs/dbraw/zinc/33/75/99/169337599.db2.gz WFRISUAVYJAVNH-UHFFFAOYSA-N -1 0 185.223 0.864 50 0 ACAARM O=C([O-])CCCN1C(=O)CCC1=O 1732841 169337631 /nfs/dbraw/zinc/33/76/31/169337631.db2.gz SIILHQSLHMQZQO-UHFFFAOYSA-N -1 0 185.179 0.000 50 0 ACAARM O=C([O-])CCCN1CCCC1=O 4298375 169337689 /nfs/dbraw/zinc/33/76/89/169337689.db2.gz WRDMYTORSDPYMO-UHFFFAOYSA-N -1 0 171.196 0.474 50 0 in-vitro ACAARM O=C([O-])CCC1(O)CCC1 85492072 169337711 /nfs/dbraw/zinc/33/77/11/169337711.db2.gz MRJLFSVCKOUTFW-UHFFFAOYSA-N -1 0 144.170 0.766 50 0 ACAARM O=C([O-])CCCNc1ncccn1 13536177 169337761 /nfs/dbraw/zinc/33/77/61/169337761.db2.gz RVGJESXWPZEPBG-UHFFFAOYSA-N -1 0 181.195 0.753 50 0 in-vitro ACAARM O=C([O-])CCCCN1C(=O)C=CC1=O 2527723 169337788 /nfs/dbraw/zinc/33/77/88/169337788.db2.gz ACVAAFHNDGTZLL-UHFFFAOYSA-N -1 0 197.190 0.166 50 0 ACAARM O=C([O-])CCCN1CCOC1=O 19841231 169337790 /nfs/dbraw/zinc/33/77/90/169337790.db2.gz AKFCIHCFICKKDL-UHFFFAOYSA-N -1 0 173.168 0.303 50 0 in-vitro ACAARM O=C([O-])CCCc1cn[nH]n1 9460565 169337923 /nfs/dbraw/zinc/33/79/23/169337923.db2.gz JJYUJRZNPOGWAM-UHFFFAOYSA-N -1 0 155.157 0.212 50 0 in-vitro ACAARM O=C([O-])CCNCC(F)(F)F 20303450 169337956 /nfs/dbraw/zinc/33/79/56/169337956.db2.gz GKWWKFCPOUXFID-UHFFFAOYSA-N -1 0 171.118 0.613 50 0 in-vitro ACAARM O=C([O-])CCNC(=O)c1ccncc1 3164525 169337957 /nfs/dbraw/zinc/33/79/57/169337957.db2.gz HRIJBJWLTOYHHE-UHFFFAOYSA-N -1 0 194.190 0.286 50 0 in-vitro ACAARM O=C([O-])CCOC1CCOCC1 44375346 169337961 /nfs/dbraw/zinc/33/79/61/169337961.db2.gz MCBYIKGPZJZPBF-UHFFFAOYSA-N -1 0 174.196 0.657 50 0 in-vitro ACAARM O=C([O-])CCCn1ncccc1=O 61401933 169337976 /nfs/dbraw/zinc/33/79/76/169337976.db2.gz GDXLKXUCMYFUBR-UHFFFAOYSA-N -1 0 182.179 0.108 50 0 ACAARM O=C([O-])CCCn1cncn1 4503339 169338037 /nfs/dbraw/zinc/33/80/37/169338037.db2.gz CHXJINAQOAKBSQ-UHFFFAOYSA-N -1 0 155.157 0.143 50 0 in-vitro ACAARM O=C([O-])CCN1C(=O)CCCC1=O 13382323 169338077 /nfs/dbraw/zinc/33/80/77/169338077.db2.gz LRSYPIMZSNLPLN-UHFFFAOYSA-N -1 0 185.179 0.000 50 0 in-vitro ACAARM O=C([O-])CCOCC1CC1 19870468 169338085 /nfs/dbraw/zinc/33/80/85/169338085.db2.gz DBHJVWKLRYOYFI-UHFFFAOYSA-N -1 0 144.170 0.888 50 0 in-vitro ACAARM O=C([O-])CCOC[C@H]1CCCO1 19504679 169338110 /nfs/dbraw/zinc/33/81/10/169338110.db2.gz DTSDORJAPMCDSD-SSDOTTSWSA-N -1 0 174.196 0.657 50 0 in-vitro ACAARM O=C([O-])CCNC(=O)c1cccnc1 206824 169338113 /nfs/dbraw/zinc/33/81/13/169338113.db2.gz YDXHLWILLGRTEB-UHFFFAOYSA-N -1 0 194.190 0.286 50 0 ACAARM O=C([O-])CCN1CCCCCC1=O 12343471 169338117 /nfs/dbraw/zinc/33/81/17/169338117.db2.gz LVIWUACEPGXDSG-UHFFFAOYSA-N -1 0 185.223 0.864 50 0 biogenic,in-vitro ACAARM O=C([O-])CCN1CCCO1 19089885 169338152 /nfs/dbraw/zinc/33/81/52/169338152.db2.gz XCUWGBCLMIVMOV-UHFFFAOYSA-N -1 0 145.158 0.098 50 0 in-vitro ACAARM O=C([O-])CCNC(=O)c1ccc[nH]1 20214475 169338165 /nfs/dbraw/zinc/33/81/65/169338165.db2.gz WRPNGIQRAJOIRC-UHFFFAOYSA-N -1 0 182.179 0.219 50 0 ACAARM O=C([O-])CCCn1cccn1 19399972 169338176 /nfs/dbraw/zinc/33/81/76/169338176.db2.gz PQTCGHYOOHMITR-UHFFFAOYSA-N -1 0 154.169 0.748 50 0 in-vitro ACAARM O=C([O-])CCNc1ccccn1 2571278 169338182 /nfs/dbraw/zinc/33/81/82/169338182.db2.gz IDWUSJOEYZAKSW-UHFFFAOYSA-N -1 0 166.180 0.968 50 0 in-vitro ACAARM O=C([O-])CCSCCO 19966576 169338185 /nfs/dbraw/zinc/33/81/85/169338185.db2.gz KJCAMAVGYPSPSW-UHFFFAOYSA-N -1 0 150.199 0.187 50 0 ACAARM O=C([O-])CCSc1nc[nH]n1 20103632 169338233 /nfs/dbraw/zinc/33/82/33/169338233.db2.gz MLLUTRLFHZNKDK-UHFFFAOYSA-N -1 0 173.197 0.372 50 0 ACAARM O=C([O-])CCCn1ncnc1Cl 108372104 169338303 /nfs/dbraw/zinc/33/83/03/169338303.db2.gz ZBVYZIWXYJCQPV-UHFFFAOYSA-N -1 0 189.602 0.796 50 0 ACAARM O=C([O-])CCNC(=O)c1ccccc1 12614 169338431 /nfs/dbraw/zinc/33/84/31/169338431.db2.gz CWXYHOHYCJXYFQ-UHFFFAOYSA-N -1 0 193.202 0.891 50 0 endogenous,world ACAARM O=C([O-])CCN1CCCCC1=O 19088081 169338435 /nfs/dbraw/zinc/33/84/35/169338435.db2.gz CZDCTKRGYQLASW-UHFFFAOYSA-N -1 0 171.196 0.474 50 0 in-vitro ACAARM O=C([O-])CCCn1ccnc1 35604894 169338447 /nfs/dbraw/zinc/33/84/47/169338447.db2.gz ZCWMZLARYIDEEZ-UHFFFAOYSA-N -1 0 154.169 0.748 50 0 in-vitro ACAARM O=C([O-])CCCn1cnc(Cl)n1 223250717 169338463 /nfs/dbraw/zinc/33/84/63/169338463.db2.gz NUUYPDXHWAHCLA-UHFFFAOYSA-N -1 0 189.602 0.796 50 0 ACAARM O=C([O-])CCN1CCC(=O)CC1 11864058 169338499 /nfs/dbraw/zinc/33/84/99/169338499.db2.gz KSZMKXRXTHUYJA-UHFFFAOYSA-N -1 0 171.196 0.126 50 0 ACAARM O=C([O-])CCOCC(F)F 97227499 169338547 /nfs/dbraw/zinc/33/85/47/169338547.db2.gz PFFXQCPSPCUEAN-UHFFFAOYSA-N -1 0 154.112 0.743 50 0 in-vitro ACAARM O=C([O-])CCNC(=O)c1cccs1 258304 169338553 /nfs/dbraw/zinc/33/85/53/169338553.db2.gz XMEQOGPKBWCSFU-UHFFFAOYSA-N -1 0 199.231 0.953 50 0 in-vitro ACAARM O=C([O-])CCN1CCSC1=O 4218778 169338587 /nfs/dbraw/zinc/33/85/87/169338587.db2.gz XJXGOBWSTJVANH-UHFFFAOYSA-N -1 0 175.209 0.630 50 0 in-vitro ACAARM O=C([O-])CCF 2040576 169338623 /nfs/dbraw/zinc/33/86/23/169338623.db2.gz RPFXMKLCYJSYDE-UHFFFAOYSA-N -1 0 92.069 0.431 50 0 ACAARM O=C([O-])CCNC(=O)C1CCCC1 20284970 169338654 /nfs/dbraw/zinc/33/86/54/169338654.db2.gz CQVCSQWKPXBBHM-UHFFFAOYSA-N -1 0 185.223 0.768 50 0 ACAARM O=C([O-])CCNC(=O)/C=C/Cl 32627102 169338676 /nfs/dbraw/zinc/33/86/76/169338676.db2.gz XJLJKBITZVQGPT-HNQUOIGGSA-N -1 0 177.587 0.330 50 0 in-vitro ACAARM O=C([O-])CCN1CCCC1=O 4298376 169338678 /nfs/dbraw/zinc/33/86/78/169338678.db2.gz XOMYTIUVNSWEAI-UHFFFAOYSA-N -1 0 157.169 0.084 50 0 in-vitro ACAARM O=C([O-])CCCn1ccccc1=O 19270279 169338679 /nfs/dbraw/zinc/33/86/79/169338679.db2.gz RHVYHTBCDXXALJ-UHFFFAOYSA-N -1 0 181.191 0.713 50 0 ACAARM O=C([O-])CCN1C(=O)CSC1=O 2323452 169338693 /nfs/dbraw/zinc/33/86/93/169338693.db2.gz FRPAVHFNOFSNDR-UHFFFAOYSA-N -1 0 189.192 0.157 50 0 in-vitro ACAARM O=C([O-])CC[C@@H](O)C(F)(F)F 39147796 169338748 /nfs/dbraw/zinc/33/87/48/169338748.db2.gz ZRKUGOYMESVCEI-GSVOUGTGSA-N -1 0 172.102 0.774 50 0 ACAARM O=C([O-])CCN1CCCCO1 19089881 169338750 /nfs/dbraw/zinc/33/87/50/169338750.db2.gz TXVQHYMHVRBHGX-UHFFFAOYSA-N -1 0 159.185 0.489 50 0 in-vitro ACAARM O=C([O-])CCNC(=O)c1ccco1 235423 169338755 /nfs/dbraw/zinc/33/87/55/169338755.db2.gz JYDIWQQDSQKTOK-UHFFFAOYSA-N -1 0 183.163 0.484 50 0 in-vitro ACAARM O=C([O-])CCNc1ncccn1 21951166 169338785 /nfs/dbraw/zinc/33/87/85/169338785.db2.gz RLUIOCBJPMRKTQ-UHFFFAOYSA-N -1 0 167.168 0.363 50 0 ACAARM O=C([O-])CCNC(=O)c1ccsc1 12504848 169338795 /nfs/dbraw/zinc/33/87/95/169338795.db2.gz JVQPEIWAULPLAF-UHFFFAOYSA-N -1 0 199.231 0.953 50 0 in-vitro ACAARM O=C([O-])CCNC(=O)c1ccoc1 21953558 169338809 /nfs/dbraw/zinc/33/88/09/169338809.db2.gz TXWJPFJEAUWQDV-UHFFFAOYSA-N -1 0 183.163 0.484 50 0 ACAARM O=C([O-])CCOC[C@@H]1CCCO1 19504678 169338830 /nfs/dbraw/zinc/33/88/30/169338830.db2.gz DTSDORJAPMCDSD-ZETCQYMHSA-N -1 0 174.196 0.657 50 0 in-vitro ACAARM O=C([O-])CCNC(=O)C1CCC1 22150931 169338859 /nfs/dbraw/zinc/33/88/59/169338859.db2.gz SSDGGGYRYVACOP-UHFFFAOYSA-N -1 0 171.196 0.377 50 0 in-vitro ACAARM O=C([O-])CCOc1cccnc1 7450539 169338867 /nfs/dbraw/zinc/33/88/67/169338867.db2.gz BOJXNJWVAMSISR-UHFFFAOYSA-N -1 0 167.164 0.935 50 0 in-vitro ACAARM O=C([O-])CC[C@@H]1CCO1 76572754 169338896 /nfs/dbraw/zinc/33/88/96/169338896.db2.gz KRDFWGCVKLXKPE-RXMQYKEDSA-N -1 0 130.143 0.640 50 0 ACAARM O=C([O-])CCc1ccc(=O)[nH]c1 98095593 169338919 /nfs/dbraw/zinc/33/89/19/169338919.db2.gz ZBVXNDOICMOVIP-UHFFFAOYSA-N -1 0 167.164 0.392 50 0 in-vitro ACAARM O=C([O-])CC[C@H]1CCOC1 5426068 169339057 /nfs/dbraw/zinc/33/90/57/169339057.db2.gz BDSWHYOGIBXFJX-LURJTMIESA-N -1 0 144.170 0.888 50 0 in-vitro ACAARM O=C([O-])CC[C@@H]1COCCO1 486307 169339070 /nfs/dbraw/zinc/33/90/70/169339070.db2.gz BDPCAKPXEIRIJA-ZCFIWIBFSA-N -1 0 160.169 0.267 50 0 biogenic ACAARM O=C([O-])CCc1ccncn1 26461167 169339080 /nfs/dbraw/zinc/33/90/80/169339080.db2.gz VWNJMRNPQZKKAU-UHFFFAOYSA-N -1 0 152.153 0.494 50 0 in-vitro ACAARM O=C([O-])CC[C@@H]1CCS(=O)(=O)C1 20269145 169339141 /nfs/dbraw/zinc/33/91/41/169339141.db2.gz GHYZWIFDBHNFSU-ZCFIWIBFSA-N -1 0 192.236 0.286 50 0 ACAARM O=C([O-])CC[C@H]1CCOC1=O 5134262 169339163 /nfs/dbraw/zinc/33/91/63/169339163.db2.gz YUFJCZZAZUVXGI-YFKPBYRVSA-N -1 0 158.153 0.414 50 0 in-vitro ACAARM O=C([O-])CC[C@@H]1CCC(=O)NC1 32914984 169339235 /nfs/dbraw/zinc/33/92/35/169339235.db2.gz XHJGXWZMEWCGKP-LURJTMIESA-N -1 0 171.196 0.377 50 0 ACAARM O=C([O-])CC[C@H]1CCS(=O)(=O)C1 20269146 169339295 /nfs/dbraw/zinc/33/92/95/169339295.db2.gz GHYZWIFDBHNFSU-LURJTMIESA-N -1 0 192.236 0.286 50 0 ACAARM O=C([O-])CC[C@@H]1CCC(=O)N1 4046417 169339308 /nfs/dbraw/zinc/33/93/08/169339308.db2.gz CSBJIXVKDCZBPF-YFKPBYRVSA-N -1 0 157.169 0.130 50 0 biogenic ACAARM O=C([O-])CC[C@@H]1CCCC(=O)N1 27557899 169339331 /nfs/dbraw/zinc/33/93/31/169339331.db2.gz YHPLMTKMOITUNX-LURJTMIESA-N -1 0 171.196 0.520 50 0 ACAARM O=C([O-])CC[C@@H]1CCOC1=O 5134259 169339344 /nfs/dbraw/zinc/33/93/44/169339344.db2.gz YUFJCZZAZUVXGI-RXMQYKEDSA-N -1 0 158.153 0.414 50 0 in-vitro ACAARM O=C([O-])CC[C@@H]1CCOC1 5052240 169339361 /nfs/dbraw/zinc/33/93/61/169339361.db2.gz BDSWHYOGIBXFJX-ZCFIWIBFSA-N -1 0 144.170 0.888 50 0 in-vitro ACAARM O=C([O-])CCc1ccon1 20417434 169339369 /nfs/dbraw/zinc/33/93/69/169339369.db2.gz VIQGTOBLWCFKHL-UHFFFAOYSA-N -1 0 141.126 0.692 50 0 in-vitro ACAARM O=C([O-])CC[C@H](O)C(F)(F)F 40546683 169339379 /nfs/dbraw/zinc/33/93/79/169339379.db2.gz ZRKUGOYMESVCEI-VKHMYHEASA-N -1 0 172.102 0.774 50 0 ACAARM O=C([O-])CCc1ccno1 4997825 169339416 /nfs/dbraw/zinc/33/94/16/169339416.db2.gz YFYBODHSQLOQOF-UHFFFAOYSA-N -1 0 141.126 0.692 50 0 in-vitro ACAARM O=C([O-])CC[C@H]1CCO1 76572759 169339427 /nfs/dbraw/zinc/33/94/27/169339427.db2.gz KRDFWGCVKLXKPE-YFKPBYRVSA-N -1 0 130.143 0.640 50 0 ACAARM O=C([O-])CC[C@H]1COCCO1 486306 169339431 /nfs/dbraw/zinc/33/94/31/169339431.db2.gz BDPCAKPXEIRIJA-LURJTMIESA-N -1 0 160.169 0.267 50 0 biogenic ACAARM O=C([O-])CC[C@H]1CCCC(=O)N1 27557900 169339506 /nfs/dbraw/zinc/33/95/06/169339506.db2.gz YHPLMTKMOITUNX-ZCFIWIBFSA-N -1 0 171.196 0.520 50 0 ACAARM O=C([O-])CC[C@H]1CCC(=O)N1 4046420 169339516 /nfs/dbraw/zinc/33/95/16/169339516.db2.gz CSBJIXVKDCZBPF-RXMQYKEDSA-N -1 0 157.169 0.130 50 0 biogenic ACAARM O=C([O-])CC[C@H]1CCC(=O)NC1 32914986 169339540 /nfs/dbraw/zinc/33/95/40/169339540.db2.gz XHJGXWZMEWCGKP-ZCFIWIBFSA-N -1 0 171.196 0.377 50 0 ACAARM O=C([O-])CCc1cc[nH]n1 80540513 169339624 /nfs/dbraw/zinc/33/96/24/169339624.db2.gz SPSDYSZCWKVDLE-UHFFFAOYSA-N -1 0 140.142 0.427 50 0 ACAARM O=C([O-])CCc1ccnnc1 26461170 169339656 /nfs/dbraw/zinc/33/96/56/169339656.db2.gz SMLDKRRBBREHJJ-UHFFFAOYSA-N -1 0 152.153 0.494 50 0 ACAARM O=C([O-])CCc1nnc(C2CC2)o1 19780298 169339779 /nfs/dbraw/zinc/33/97/79/169339779.db2.gz JPXHOAIKSNPMOJ-UHFFFAOYSA-N -1 0 182.179 0.964 50 0 in-vitro ACAARM O=C([O-])CNC(=O)C1CCCCC1 6646111 169339855 /nfs/dbraw/zinc/33/98/55/169339855.db2.gz ROXXNENGCGLRSW-UHFFFAOYSA-N -1 0 185.223 0.768 50 0 ACAARM O=C([O-])CCc1nc(Cl)n[nH]1 49584929 169339882 /nfs/dbraw/zinc/33/98/82/169339882.db2.gz UYZDCYGGFIDYCL-UHFFFAOYSA-N -1 0 175.575 0.475 50 0 in-vitro ACAARM O=C([O-])CCc1ncccn1 392484 169339897 /nfs/dbraw/zinc/33/98/97/169339897.db2.gz UXTNNDRHOGJJFE-UHFFFAOYSA-N -1 0 152.153 0.494 50 0 in-vitro ACAARM O=C([O-])CCc1cnoc1 20417432 169339902 /nfs/dbraw/zinc/33/99/02/169339902.db2.gz YSXIJTDOCXJNHI-UHFFFAOYSA-N -1 0 141.126 0.692 50 0 in-vitro ACAARM O=C([O-])CCn1ccccc1=O 1729753 169339913 /nfs/dbraw/zinc/33/99/13/169339913.db2.gz FGXRKDZZPDMPAQ-UHFFFAOYSA-N -1 0 167.164 0.323 50 0 in-vitro ACAARM O=C([O-])CN1C(=O)OCC12CC2 261507698 169339917 /nfs/dbraw/zinc/33/99/17/169339917.db2.gz LHTIQPRLZDOMBL-UHFFFAOYSA-N -1 0 171.152 0.056 50 0 ACAARM O=C([O-])CN1CCCCCC1=O 3888033 169339932 /nfs/dbraw/zinc/33/99/32/169339932.db2.gz XDUKSLKUCXNKPD-UHFFFAOYSA-N -1 0 171.196 0.474 50 0 in-vitro ACAARM O=C([O-])CCn1ccnc1 169290095 169340006 /nfs/dbraw/zinc/34/00/06/169340006.db2.gz VSFNAZLYGOOSEY-UHFFFAOYSA-N -1 0 140.142 0.358 50 0 ACAARM O=C([O-])CN1CCCCC1=O 15771725 169340022 /nfs/dbraw/zinc/34/00/22/169340022.db2.gz LKYYGCNRZKZWLZ-UHFFFAOYSA-N -1 0 157.169 0.084 50 0 in-vitro ACAARM O=C([O-])CCc1nc(C2CC2)no1 34972809 169340024 /nfs/dbraw/zinc/34/00/24/169340024.db2.gz VXWRSHYTVBKHFX-UHFFFAOYSA-N -1 0 182.179 0.964 50 0 in-vitro ACAARM O=C([O-])CN1CCCCCCC1=O 19403794 169340036 /nfs/dbraw/zinc/34/00/36/169340036.db2.gz LCYQGLJBTMBDSC-UHFFFAOYSA-N -1 0 185.223 0.864 50 0 ACAARM O=C([O-])Cn1cc2[nH]cccc-2c1=O 40449764 169340053 /nfs/dbraw/zinc/34/00/53/169340053.db2.gz JTEBLYWLBQUWST-UHFFFAOYSA-N -1 0 192.174 0.122 50 0 ACAARM O=C([O-])CCn1cccc1 1673860 169340068 /nfs/dbraw/zinc/34/00/68/169340068.db2.gz RZJWSGHNRLPGHP-UHFFFAOYSA-N -1 0 139.154 0.963 50 0 in-vitro ACAARM O=C([O-])CCc1nc2ncccn2n1 12399046 169340105 /nfs/dbraw/zinc/34/01/05/169340105.db2.gz TXQZVOROAGZEIO-UHFFFAOYSA-N -1 0 192.178 0.142 50 0 ACAARM O=C([O-])CCc1cnco1 40542805 169340199 /nfs/dbraw/zinc/34/01/99/169340199.db2.gz BLCYHVLWZDBRNP-UHFFFAOYSA-N -1 0 141.126 0.692 50 0 ACAARM O=C([O-])CCc1cnc2n1CCOC2 82386020 169340204 /nfs/dbraw/zinc/34/02/04/169340204.db2.gz VUBHLINTKKFQNQ-UHFFFAOYSA-N -1 0 196.206 0.431 50 0 ACAARM O=C([O-])CCc1cncc(O)c1 95348349 169340209 /nfs/dbraw/zinc/34/02/09/169340209.db2.gz JFTJRBKRPQDGRT-UHFFFAOYSA-N -1 0 167.164 0.804 50 0 in-vitro ACAARM O=C([O-])CF 4658594 169340271 /nfs/dbraw/zinc/34/02/71/169340271.db2.gz QEWYKACRFQMRMB-UHFFFAOYSA-N -1 0 78.042 0.041 50 0 in-vitro ACAARM O=C([O-])CCc1cncnc1 26461176 169340281 /nfs/dbraw/zinc/34/02/81/169340281.db2.gz RNCFDQFEJGONQV-UHFFFAOYSA-N -1 0 152.153 0.494 50 0 in-vitro ACAARM O=C([O-])CNC(=O)C1CCCC1 20285073 169340319 /nfs/dbraw/zinc/34/03/19/169340319.db2.gz PMAVPZICWJLCKI-UHFFFAOYSA-N -1 0 171.196 0.377 50 0 in-vitro ACAARM O=C([O-])CN1CCSC1=O 4206503 169340336 /nfs/dbraw/zinc/34/03/36/169340336.db2.gz JUGYDXVBEGEZGR-UHFFFAOYSA-N -1 0 161.182 0.240 50 0 in-vitro ACAARM O=C([O-])CN1C(=O)Cc2ccccc21 19276624 169340356 /nfs/dbraw/zinc/34/03/56/169340356.db2.gz JKJISQOWTFXMRR-UHFFFAOYSA-N -1 0 191.186 0.660 50 0 in-vitro ACAARM O=C([O-])CCc1ncc[nH]1 2527499 169340380 /nfs/dbraw/zinc/34/03/80/169340380.db2.gz LOESLMDNPQYFOG-UHFFFAOYSA-N -1 0 140.142 0.427 50 0 in-vitro ACAARM O=C([O-])CCc1cn[nH]c1 19090129 169340455 /nfs/dbraw/zinc/34/04/55/169340455.db2.gz YOFXFEFEHOILIF-UHFFFAOYSA-N -1 0 140.142 0.427 50 0 in-vitro ACAARM O=C([O-])CCn1nnc2ccccc21 85912 169340470 /nfs/dbraw/zinc/34/04/70/169340470.db2.gz NZNPMUUOXMZCBF-UHFFFAOYSA-N -1 0 191.190 0.906 50 0 ACAARM O=C([O-])CN1Cc2ccccc2C1=O 253695 169340537 /nfs/dbraw/zinc/34/05/37/169340537.db2.gz FPVHLXPCDHFPPN-UHFFFAOYSA-N -1 0 191.186 0.727 50 0 in-vitro ACAARM O=C([O-])CNC(=O)C1=CCCCC1 5133565 169340559 /nfs/dbraw/zinc/34/05/59/169340559.db2.gz OSUSJBWSQBKORT-UHFFFAOYSA-N -1 0 183.207 0.688 50 0 in-vitro ACAARM O=C([O-])CCc1nncs1 39140580 169340562 /nfs/dbraw/zinc/34/05/62/169340562.db2.gz WZOLHHGBNBCABN-UHFFFAOYSA-N -1 0 158.182 0.555 50 0 ACAARM O=C([O-])CCn1cccn1 814061 169340598 /nfs/dbraw/zinc/34/05/98/169340598.db2.gz QSTMEFBMAAWLLV-UHFFFAOYSA-N -1 0 140.142 0.358 50 0 in-vitro ACAARM O=C([O-])CCc1nnc2ccccn12 20267996 169340625 /nfs/dbraw/zinc/34/06/25/169340625.db2.gz QGVSNCJYPULNLT-UHFFFAOYSA-N -1 0 191.190 0.747 50 0 ACAARM O=C([O-])CNC(=O)/C=C/c1ccco1 155102 169340627 /nfs/dbraw/zinc/34/06/27/169340627.db2.gz XJVSWKBQMAOKAX-ONEGZZNKSA-N -1 0 195.174 0.494 50 0 in-vitro ACAARM O=C([O-])CCc1cnccn1 19088345 169340633 /nfs/dbraw/zinc/34/06/33/169340633.db2.gz CLZBRIBNISBKMK-UHFFFAOYSA-N -1 0 152.153 0.494 50 0 in-vitro ACAARM O=C([O-])CCc1nc2cc[nH]cc-2n1 70801288 169340658 /nfs/dbraw/zinc/34/06/58/169340658.db2.gz BFWIIULHXIRTDK-UHFFFAOYSA-N -1 0 191.190 0.975 50 0 ACAARM O=C([O-])CCc1nc2cccnc2[nH]1 5387516 169340669 /nfs/dbraw/zinc/34/06/69/169340669.db2.gz AMKIYJXVMHWITB-UHFFFAOYSA-N -1 0 191.190 0.975 50 0 in-vitro ACAARM O=C([O-])CCc1c[nH]cn1 91688852 169340678 /nfs/dbraw/zinc/34/06/78/169340678.db2.gz ZCKYOWGFRHAZIQ-UHFFFAOYSA-N -1 0 140.142 0.427 50 0 endogenous,in-man ACAARM O=C([O-])CCc1n[nH]c(=S)[nH]1 5454323 169340718 /nfs/dbraw/zinc/34/07/18/169340718.db2.gz AYGIKKUNSIUPMN-UHFFFAOYSA-N -1 0 173.197 0.484 50 0 ACAARM O=C([O-])C[NH+]1CCSCC1 2513804 169340743 /nfs/dbraw/zinc/34/07/43/169340743.db2.gz ZAWRBDOBSINDEP-UHFFFAOYSA-N -1 0 161.226 0.120 50 0 in-vitro ACAARM O=C([O-])CCc1cn2cccnc2n1 34929188 169340785 /nfs/dbraw/zinc/34/07/85/169340785.db2.gz NJQSQSWSNPCGKB-UHFFFAOYSA-N -1 0 191.190 0.747 50 0 ACAARM O=C([O-])CNC(=O)c1ccoc1 22145140 169340889 /nfs/dbraw/zinc/34/08/89/169340889.db2.gz YRFHPHVTCBZHGL-UHFFFAOYSA-N -1 0 169.136 0.094 50 0 ACAARM O=C([O-])CNC(=O)c1ccc(O)cc1 154442 169340927 /nfs/dbraw/zinc/34/09/27/169340927.db2.gz ZMHLUFWWWPBTIU-UHFFFAOYSA-N -1 0 195.174 0.207 50 0 endogenous,in-man ACAARM O=C([O-])CNC(=O)c1cccc(O)c1 6534965 169340930 /nfs/dbraw/zinc/34/09/30/169340930.db2.gz XDOFWFNMYJRHEW-UHFFFAOYSA-N -1 0 195.174 0.207 50 0 endogenous,world ACAARM O=C([O-])CNCC(F)(F)F 20376736 169340965 /nfs/dbraw/zinc/34/09/65/169340965.db2.gz ULINGFKOGLHDJP-UHFFFAOYSA-N -1 0 157.091 0.223 50 0 in-vitro ACAARM O=C([O-])CNC(=O)Oc1ccccc1 19815673 169340971 /nfs/dbraw/zinc/34/09/71/169340971.db2.gz UNVFPUDDHWTMHX-UHFFFAOYSA-N -1 0 195.174 0.860 50 0 ACAARM O=C([O-])CNC(=O)Cc1ccccc1 136391 169340972 /nfs/dbraw/zinc/34/09/72/169340972.db2.gz UTYVDVLMYQPLQB-UHFFFAOYSA-N -1 0 193.202 0.430 50 0 endogenous,in-man ACAARM O=C([O-])CNC(=O)c1ccccc1O 125017 169340990 /nfs/dbraw/zinc/34/09/90/169340990.db2.gz ONJSZLXSECQROL-UHFFFAOYSA-N -1 0 195.174 0.207 50 0 endogenous,in-man ACAARM O=C([O-])CNC(=O)Nc1ccccc1 39439 169341016 /nfs/dbraw/zinc/34/10/16/169341016.db2.gz FLQZMUXFJLKXGY-UHFFFAOYSA-N -1 0 194.190 0.893 50 0 in-vitro ACAARM O=C([O-])CNC(=O)c1ccco1 265002 169341065 /nfs/dbraw/zinc/34/10/65/169341065.db2.gz KSPQDMRTZZYQLM-UHFFFAOYSA-N -1 0 169.136 0.094 50 0 endogenous,in-man ACAARM O=C([O-])CNC(=O)NCc1ccco1 19978136 169341164 /nfs/dbraw/zinc/34/11/64/169341164.db2.gz BKXYTQHDSGUOCM-UHFFFAOYSA-N -1 0 198.178 0.163 50 0 in-vitro ACAARM O=C([O-])CNC(=O)c1ccc(F)cc1 77858 169341216 /nfs/dbraw/zinc/34/12/16/169341216.db2.gz NVWXSGQHHUSSOU-UHFFFAOYSA-N -1 0 197.165 0.640 50 0 biogenic,in-vitro ACAARM O=C([O-])CNC(=O)c1cccc(F)c1 140796 169341291 /nfs/dbraw/zinc/34/12/91/169341291.db2.gz FVUNEEKVGHCYIO-UHFFFAOYSA-N -1 0 197.165 0.640 50 0 biogenic,in-vitro ACAARM O=C([O-])CNC(=O)CC1CCCC1 21954973 169341448 /nfs/dbraw/zinc/34/14/48/169341448.db2.gz AEIDGAITGFPVAX-UHFFFAOYSA-N -1 0 185.223 0.768 50 0 ACAARM O=C([O-])CNC(=O)c1ccccc1F 43549 169341480 /nfs/dbraw/zinc/34/14/80/169341480.db2.gz QPLHHPDONGSZNY-UHFFFAOYSA-N -1 0 197.165 0.640 50 0 biogenic,in-vitro ACAARM O=C([O-])CNC(=O)c1ccccc1 6344064 169341504 /nfs/dbraw/zinc/34/15/04/169341504.db2.gz QIAFMBKCNZACKA-UHFFFAOYSA-N -1 0 179.175 0.501 50 0 endogenous,world ACAARM O=C([O-])CNC(=O)c1cccs1 43548 169341589 /nfs/dbraw/zinc/34/15/89/169341589.db2.gz NXTJGIBOVGESBV-UHFFFAOYSA-N -1 0 185.204 0.563 50 0 in-vitro ACAARM O=C([O-])CNC(=O)CC(F)(F)F 21960858 169341604 /nfs/dbraw/zinc/34/16/04/169341604.db2.gz HCFKMHVQJRKUQJ-UHFFFAOYSA-N -1 0 185.101 0.140 50 0 in-vitro ACAARM O=C([O-])CNC(=O)c1ccsc1 22145063 169341655 /nfs/dbraw/zinc/34/16/55/169341655.db2.gz HXDPRNFJDUOQDC-UHFFFAOYSA-N -1 0 185.204 0.563 50 0 in-vitro ACAARM O=C([O-])COc1ccccc1O 70785 169341701 /nfs/dbraw/zinc/34/17/01/169341701.db2.gz LPXHPAYRONCQIF-UHFFFAOYSA-N -1 0 168.148 0.856 50 0 ACAARM O=C([O-])COC1CCC1 50518939 169341725 /nfs/dbraw/zinc/34/17/25/169341725.db2.gz KEOSJDSSBULZBQ-UHFFFAOYSA-N -1 0 130.143 0.640 50 0 in-vitro ACAARM O=C([O-])COC[C@@H]1CCCO1 4344084 169341730 /nfs/dbraw/zinc/34/17/30/169341730.db2.gz WUSSSFZIJIQZKA-LURJTMIESA-N -1 0 160.169 0.267 50 0 in-vitro ACAARM O=C([O-])CSC[C@@H]1CCCO1 22176572 169341760 /nfs/dbraw/zinc/34/17/60/169341760.db2.gz MJLXXYLWKORWTN-LURJTMIESA-N -1 0 176.237 0.983 50 0 in-vitro ACAARM O=C([O-])COC[C@H]1CCOC1 44390496 169341774 /nfs/dbraw/zinc/34/17/74/169341774.db2.gz GIZAGQSWSQRRPR-LURJTMIESA-N -1 0 160.169 0.124 50 0 in-vitro ACAARM O=C([O-])COc1ccccn1 331908 169341776 /nfs/dbraw/zinc/34/17/76/169341776.db2.gz NLVYFXLILFDECX-UHFFFAOYSA-N -1 0 153.137 0.545 50 0 in-vitro ACAARM O=C([O-])COC1CCOCC1 48650774 169341787 /nfs/dbraw/zinc/34/17/87/169341787.db2.gz LLDMKMJATGCDPO-UHFFFAOYSA-N -1 0 160.169 0.267 50 0 in-vitro ACAARM O=C([O-])COc1ccncc1 39191456 169341793 /nfs/dbraw/zinc/34/17/93/169341793.db2.gz CXSWUHSEGMQERG-UHFFFAOYSA-N -1 0 153.137 0.545 50 0 ACAARM O=C([O-])CS[C@@H]1CCOC1=O 36965339 169341795 /nfs/dbraw/zinc/34/17/95/169341795.db2.gz GANJLVLIAPOZOA-SCSAIBSYSA-N -1 0 176.193 0.120 50 0 in-vitro ACAARM O=C([O-])C[C@@H](O)C(F)(F)F 1589763 169341813 /nfs/dbraw/zinc/34/18/13/169341813.db2.gz ASQMUMZEQLWJRC-UWTATZPHSA-N -1 0 158.075 0.384 50 0 in-vitro ACAARM O=C([O-])CSC1=NCCS1 5006399 169341828 /nfs/dbraw/zinc/34/18/28/169341828.db2.gz UJFIRYJHJMFNLU-UHFFFAOYSA-N -1 0 177.250 0.907 50 0 ACAARM O=C([O-])C[C@@H](O)C1CC1 38391879 169341835 /nfs/dbraw/zinc/34/18/35/169341835.db2.gz VAXCCCJBMJTPIV-RXMQYKEDSA-N -1 0 130.143 0.232 50 0 ACAARM O=C([O-])CONC(=O)c1ccccc1 1701701 169341866 /nfs/dbraw/zinc/34/18/66/169341866.db2.gz WDRGQGLIUAMOOC-UHFFFAOYSA-N -1 0 195.174 0.433 50 0 in-vitro ACAARM O=C([O-])CSCCn1cccn1 2388648 169341882 /nfs/dbraw/zinc/34/18/82/169341882.db2.gz BNLUXNOOKDRUMU-UHFFFAOYSA-N -1 0 186.236 0.701 50 0 ACAARM O=C([O-])COc1ccccc1CO 5064239 169341886 /nfs/dbraw/zinc/34/18/86/169341886.db2.gz KTFBOHKOJFLUKP-UHFFFAOYSA-N -1 0 182.175 0.642 50 0 ACAARM O=C([O-])CSc1ccncn1 20120534 169341902 /nfs/dbraw/zinc/34/19/02/169341902.db2.gz YVTAFIIHERXRSJ-UHFFFAOYSA-N -1 0 170.193 0.653 50 0 ACAARM O=C([O-])COc1cncc(Cl)n1 95883770 169341926 /nfs/dbraw/zinc/34/19/26/169341926.db2.gz UHGGLVGAAJWJIS-UHFFFAOYSA-N -1 0 188.570 0.593 50 0 in-vitro ACAARM O=C([O-])C[C@@H](O)c1cccc(O)c1 6092467 169341934 /nfs/dbraw/zinc/34/19/34/169341934.db2.gz KHTAGVZHYUZYMF-MRVPVSSYSA-N -1 0 182.175 0.900 50 0 endogenous,in-man ACAARM O=C([O-])COCc1ccncc1 20439606 169341938 /nfs/dbraw/zinc/34/19/38/169341938.db2.gz NHAFAQKGBMCEPF-UHFFFAOYSA-N -1 0 167.164 0.683 50 0 in-vitro ACAARM O=C([O-])COC[C@@H]1CCCCO1 4992755 169341942 /nfs/dbraw/zinc/34/19/42/169341942.db2.gz DHQDMQIHHQMTMU-ZETCQYMHSA-N -1 0 174.196 0.657 50 0 in-vitro ACAARM O=C([O-])COc1ccc(F)cn1 1732260 169341948 /nfs/dbraw/zinc/34/19/48/169341948.db2.gz QINZQUZMEJPLII-UHFFFAOYSA-N -1 0 171.127 0.684 50 0 ACAARM O=C([O-])COCc1nc(C2CC2)no1 41044881 169341956 /nfs/dbraw/zinc/34/19/56/169341956.db2.gz CYRMDAYMDPWDDX-UHFFFAOYSA-N -1 0 198.178 0.548 50 0 ACAARM O=C([O-])CSc1ncccn1 155904 169341960 /nfs/dbraw/zinc/34/19/60/169341960.db2.gz NIEOYUNNKKAQKI-UHFFFAOYSA-N -1 0 170.193 0.653 50 0 in-vitro ACAARM O=C([O-])CSC[C@H]1CCCO1 22176576 169341962 /nfs/dbraw/zinc/34/19/62/169341962.db2.gz MJLXXYLWKORWTN-ZCFIWIBFSA-N -1 0 176.237 0.983 50 0 in-vitro ACAARM O=C([O-])COCc1cccnc1 77262232 169341971 /nfs/dbraw/zinc/34/19/71/169341971.db2.gz ZDVKIFPPXUCCEW-UHFFFAOYSA-N -1 0 167.164 0.683 50 0 in-vitro ACAARM O=C([O-])CS[C@H]1CCOC1=O 36965340 169341972 /nfs/dbraw/zinc/34/19/72/169341972.db2.gz GANJLVLIAPOZOA-BYPYZUCNSA-N -1 0 176.193 0.120 50 0 in-vitro ACAARM O=C([O-])COC(F)(F)F 32629452 169342069 /nfs/dbraw/zinc/34/20/69/169342069.db2.gz CZXZCEUXKFLRHN-UHFFFAOYSA-N -1 0 144.048 0.607 50 0 ACAARM O=C([O-])COc1ccc(O)cc1 396107 169342101 /nfs/dbraw/zinc/34/21/01/169342101.db2.gz PKGWLCZTTHWKIZ-UHFFFAOYSA-N -1 0 168.148 0.856 50 0 in-vivo ACAARM O=C([O-])CS[C@H]1CCC(=O)N1 5282738 169342141 /nfs/dbraw/zinc/34/21/41/169342141.db2.gz QOPHSAZRWBCIQA-YFKPBYRVSA-N -1 0 175.209 0.040 50 0 ACAARM O=C([O-])CSCc1ncc[nH]1 62151964 169342143 /nfs/dbraw/zinc/34/21/43/169342143.db2.gz SFLKBFVLITZBLM-UHFFFAOYSA-N -1 0 172.209 0.728 50 0 in-vitro ACAARM O=C([O-])C[C@@H]1C=CS(=O)(=O)C1 3882618 169342149 /nfs/dbraw/zinc/34/21/49/169342149.db2.gz SLMDSFRWWIKZCT-YFKPBYRVSA-N -1 0 176.193 0.019 50 0 in-vitro ACAARM O=C([O-])CSc1nncs1 22202718 169342159 /nfs/dbraw/zinc/34/21/59/169342159.db2.gz DZXGDEPWZLFUEA-UHFFFAOYSA-N -1 0 176.222 0.715 50 0 in-vitro ACAARM O=C([O-])CS(=O)(=O)C1CCCC1 19478992 169342169 /nfs/dbraw/zinc/34/21/69/169342169.db2.gz GYSJLCXFVYTGOS-UHFFFAOYSA-N -1 0 192.236 0.428 50 0 in-vitro ACAARM O=C([O-])COC(F)F 5112772 169342173 /nfs/dbraw/zinc/34/21/73/169342173.db2.gz DFUYDBNOCSKWJZ-UHFFFAOYSA-N -1 0 126.058 0.310 50 0 in-vitro ACAARM O=C([O-])COCC(F)(F)C(F)F 2566531 169342189 /nfs/dbraw/zinc/34/21/89/169342189.db2.gz LGOWEDZMVMBETP-UHFFFAOYSA-N -1 0 190.092 0.988 50 0 in-vitro ACAARM O=C([O-])CSc1cccc[n+]1[O-] 2558732 169342216 /nfs/dbraw/zinc/34/22/16/169342216.db2.gz OWRBTFBDKKDWIA-UHFFFAOYSA-N -1 0 185.204 0.497 50 0 ACAARM O=C([O-])COC[C@@H]1CCOC1 44390493 169342243 /nfs/dbraw/zinc/34/22/43/169342243.db2.gz GIZAGQSWSQRRPR-ZCFIWIBFSA-N -1 0 160.169 0.124 50 0 in-vitro ACAARM O=C([O-])COc1ccon1 88189704 169342254 /nfs/dbraw/zinc/34/22/54/169342254.db2.gz KZWWOXJDSDVIDQ-UHFFFAOYSA-N -1 0 143.098 0.138 50 0 in-vitro ACAARM O=C([O-])COc1cccnc1 2526457 169342257 /nfs/dbraw/zinc/34/22/57/169342257.db2.gz MBEPWLCDXKKANL-UHFFFAOYSA-N -1 0 153.137 0.545 50 0 in-vitro ACAARM O=C([O-])COCC1CC1 19870465 169342262 /nfs/dbraw/zinc/34/22/62/169342262.db2.gz IUWMURBOFGBWBO-UHFFFAOYSA-N -1 0 130.143 0.498 50 0 in-vitro ACAARM O=C([O-])COc1ccc(CO)cc1 395654 169342301 /nfs/dbraw/zinc/34/23/01/169342301.db2.gz VUCNQOPCYRJCGQ-UHFFFAOYSA-N -1 0 182.175 0.642 50 0 in-vitro ACAARM O=C([O-])CS[C@@H]1CCC(=O)N1 5282737 169342306 /nfs/dbraw/zinc/34/23/06/169342306.db2.gz QOPHSAZRWBCIQA-RXMQYKEDSA-N -1 0 175.209 0.040 50 0 ACAARM O=C([O-])COC[C@H]1CCCO1 4344082 169342307 /nfs/dbraw/zinc/34/23/07/169342307.db2.gz WUSSSFZIJIQZKA-ZCFIWIBFSA-N -1 0 160.169 0.267 50 0 in-vitro ACAARM O=C([O-])COCc1ccco1 19505683 169342336 /nfs/dbraw/zinc/34/23/36/169342336.db2.gz PDLBGOHATIRQBG-UHFFFAOYSA-N -1 0 156.137 0.881 50 0 in-vitro ACAARM O=C([O-])COc1cccc(O)c1 4900818 169342343 /nfs/dbraw/zinc/34/23/43/169342343.db2.gz VOCNHWIPXOIAAU-UHFFFAOYSA-N -1 0 168.148 0.856 50 0 ACAARM O=C([O-])CSc1cccnn1 26420247 169342344 /nfs/dbraw/zinc/34/23/44/169342344.db2.gz CSROZUPCZJTLSR-UHFFFAOYSA-N -1 0 170.193 0.653 50 0 ACAARM O=C([O-])COC[C@H]1CCCCO1 4992756 169342363 /nfs/dbraw/zinc/34/23/63/169342363.db2.gz DHQDMQIHHQMTMU-SSDOTTSWSA-N -1 0 174.196 0.657 50 0 in-vitro ACAARM O=C([O-])CSc1nncn1C1CC1 9738567 169342368 /nfs/dbraw/zinc/34/23/68/169342368.db2.gz XRDJLJMMLZFVCM-UHFFFAOYSA-N -1 0 199.235 0.790 50 0 ACAARM O=C([O-])COCc1ccccn1 77262229 169342398 /nfs/dbraw/zinc/34/23/98/169342398.db2.gz XBRTWUIFHFTUKK-UHFFFAOYSA-N -1 0 167.164 0.683 50 0 in-vitro ACAARM O=C([O-])CSC1CC1 20160279 169342429 /nfs/dbraw/zinc/34/24/29/169342429.db2.gz PSQRLFWENSJMQV-UHFFFAOYSA-N -1 0 132.184 0.967 50 0 ACAARM O=C([O-])COc1ccc2c(c1)OCO2 4201318 169342471 /nfs/dbraw/zinc/34/24/71/169342471.db2.gz OHPMDIAHFMBXQX-UHFFFAOYSA-N -1 0 196.158 0.879 50 0 in-vitro ACAARM O=C([O-])C[C@@H]1CCCOC1 26461272 169342515 /nfs/dbraw/zinc/34/25/15/169342515.db2.gz FXLVHFGMKHRPIU-LURJTMIESA-N -1 0 144.170 0.888 50 0 in-vitro ACAARM O=C([O-])C[C@@H]1CCOC1 4203848 169342584 /nfs/dbraw/zinc/34/25/84/169342584.db2.gz JSWKBJIKVSXWDJ-YFKPBYRVSA-N -1 0 130.143 0.498 50 0 in-vitro ACAARM O=C([O-])C[C@@H]1CCCCNC1=O 83271646 169342601 /nfs/dbraw/zinc/34/26/01/169342601.db2.gz KDKKRNOYSMNNJF-LURJTMIESA-N -1 0 171.196 0.377 50 0 in-vitro ACAARM O=C([O-])C[C@@H]1CCCNC(=O)C1 83271645 169342605 /nfs/dbraw/zinc/34/26/05/169342605.db2.gz BXRYJUIICZGSSL-ZCFIWIBFSA-N -1 0 171.196 0.377 50 0 ACAARM O=C([O-])C[C@@H]1CCCCC(=O)N1 145166865 169342654 /nfs/dbraw/zinc/34/26/54/169342654.db2.gz MLYVSXUFKSLCGA-LURJTMIESA-N -1 0 171.196 0.520 50 0 in-vitro ACAARM O=C([O-])C[C@@H]1CCC[C@H]1O 39275663 169342661 /nfs/dbraw/zinc/34/26/61/169342661.db2.gz WWGSGBFRODAXAP-NTSWFWBYSA-N -1 0 144.170 0.622 50 0 ACAARM O=C([O-])C[C@@H]1CCCS(=O)(=O)C1 68939361 169342731 /nfs/dbraw/zinc/34/27/31/169342731.db2.gz ZBQZHPMNUYMXKR-LURJTMIESA-N -1 0 192.236 0.286 50 0 in-vitro ACAARM O=C([O-])C[C@@H]1CCC(=O)C1 1709948 169342749 /nfs/dbraw/zinc/34/27/49/169342749.db2.gz NNTQQGRYWUZPQQ-RXMQYKEDSA-N -1 0 142.154 0.830 50 0 ACAARM O=C([O-])C[C@@H]1CCC(=O)O1 3649507 169342761 /nfs/dbraw/zinc/34/27/61/169342761.db2.gz BWEICTHJUIJQPH-BYPYZUCNSA-N -1 0 144.126 0.167 50 0 endogenous,in-man ACAARM O=C([O-])C[C@@H]1CCCO1 4343720 169342793 /nfs/dbraw/zinc/34/27/93/169342793.db2.gz IEDVQOXHVRVPIX-YFKPBYRVSA-N -1 0 130.143 0.640 50 0 in-vitro ACAARM O=C([O-])C[C@@H]1CCCC(=O)N1 82406092 169342812 /nfs/dbraw/zinc/34/28/12/169342812.db2.gz GQAFTUMTSHDPRD-YFKPBYRVSA-N -1 0 157.169 0.130 50 0 in-vitro ACAARM O=C([O-])C[C@@H]1CCCC1=O 403345 169342814 /nfs/dbraw/zinc/34/28/14/169342814.db2.gz OLLLIBGOZUPLOK-YFKPBYRVSA-N -1 0 142.154 0.830 50 0 in-vitro ACAARM O=C([O-])C[C@H]1CCOC1 4203849 169342961 /nfs/dbraw/zinc/34/29/61/169342961.db2.gz JSWKBJIKVSXWDJ-RXMQYKEDSA-N -1 0 130.143 0.498 50 0 in-vitro ACAARM O=C([O-])C[C@H]1CCCO1 4343718 169342979 /nfs/dbraw/zinc/34/29/79/169342979.db2.gz IEDVQOXHVRVPIX-RXMQYKEDSA-N -1 0 130.143 0.640 50 0 in-vitro ACAARM O=C([O-])C[C@H]1CCCCC(=O)N1 145167066 169343019 /nfs/dbraw/zinc/34/30/19/169343019.db2.gz MLYVSXUFKSLCGA-ZCFIWIBFSA-N -1 0 171.196 0.520 50 0 in-vitro ACAARM O=C([O-])C[C@H](O)C(F)(F)F 2046191 169343089 /nfs/dbraw/zinc/34/30/89/169343089.db2.gz ASQMUMZEQLWJRC-REOHCLBHSA-N -1 0 158.075 0.384 50 0 in-vitro ACAARM O=C([O-])C[C@H]1CCCC(=O)N1 82406091 169343095 /nfs/dbraw/zinc/34/30/95/169343095.db2.gz GQAFTUMTSHDPRD-RXMQYKEDSA-N -1 0 157.169 0.130 50 0 in-vitro ACAARM O=C([O-])C[C@H]1CCC(=O)O1 3649505 169343145 /nfs/dbraw/zinc/34/31/45/169343145.db2.gz BWEICTHJUIJQPH-SCSAIBSYSA-N -1 0 144.126 0.167 50 0 endogenous,in-man ACAARM O=C([O-])C[C@H]1CCCOC1 26461274 169343147 /nfs/dbraw/zinc/34/31/47/169343147.db2.gz FXLVHFGMKHRPIU-ZCFIWIBFSA-N -1 0 144.170 0.888 50 0 in-vitro ACAARM O=C([O-])C[C@H]1CCCCNC1=O 83271647 169343211 /nfs/dbraw/zinc/34/32/11/169343211.db2.gz KDKKRNOYSMNNJF-ZCFIWIBFSA-N -1 0 171.196 0.377 50 0 in-vitro ACAARM O=C([O-])C[C@H](O)c1cccc(O)c1 6092474 169343260 /nfs/dbraw/zinc/34/32/60/169343260.db2.gz KHTAGVZHYUZYMF-QMMMGPOBSA-N -1 0 182.175 0.900 50 0 endogenous,in-man ACAARM O=C([O-])C[C@H]1CCCNC(=O)C1 83271644 169343278 /nfs/dbraw/zinc/34/32/78/169343278.db2.gz BXRYJUIICZGSSL-LURJTMIESA-N -1 0 171.196 0.377 50 0 ACAARM O=C([O-])C[C@H]1CCCS(=O)(=O)C1 68939359 169343382 /nfs/dbraw/zinc/34/33/82/169343382.db2.gz ZBQZHPMNUYMXKR-ZCFIWIBFSA-N -1 0 192.236 0.286 50 0 in-vitro ACAARM O=C([O-])C[C@H](O)C1CC1 38391880 169343418 /nfs/dbraw/zinc/34/34/18/169343418.db2.gz VAXCCCJBMJTPIV-YFKPBYRVSA-N -1 0 130.143 0.232 50 0 ACAARM O=C([O-])C[C@H]1CCC(=O)C1 5031333 169343421 /nfs/dbraw/zinc/34/34/21/169343421.db2.gz NNTQQGRYWUZPQQ-YFKPBYRVSA-N -1 0 142.154 0.830 50 0 ACAARM O=C([O-])C[C@H]1CCCC1=O 403346 169343438 /nfs/dbraw/zinc/34/34/38/169343438.db2.gz OLLLIBGOZUPLOK-RXMQYKEDSA-N -1 0 142.154 0.830 50 0 in-vitro ACAARM O=C([O-])C[C@H]1C=CS(=O)(=O)C1 3882619 169343454 /nfs/dbraw/zinc/34/34/54/169343454.db2.gz SLMDSFRWWIKZCT-RXMQYKEDSA-N -1 0 176.193 0.019 50 0 in-vitro ACAARM O=C([O-])C[C@H]1NC(=O)c2ccccc21 309653 169343511 /nfs/dbraw/zinc/34/35/11/169343511.db2.gz ARVSJYVMPQBCTL-MRVPVSSYSA-N -1 0 191.186 0.946 50 0 in-vitro ACAARM O=C([O-])Cc1cn[nH]c1 20438761 169343610 /nfs/dbraw/zinc/34/36/10/169343610.db2.gz PXWJTOHJADWQQO-UHFFFAOYSA-N -1 0 126.115 0.037 50 0 ACAARM O=C([O-])Cc1ccn(C(F)F)n1 72336352 169343640 /nfs/dbraw/zinc/34/36/40/169343640.db2.gz JXKUYTZHQZEUKY-UHFFFAOYSA-N -1 0 176.122 0.905 50 0 ACAARM O=C([O-])Cc1nc(C2CC2)no1 40928899 169343657 /nfs/dbraw/zinc/34/36/57/169343657.db2.gz STVYYRUFFPEKFH-UHFFFAOYSA-N -1 0 168.152 0.574 50 0 ACAARM O=C([O-])Cc1ccnc(F)c1 44375310 169343664 /nfs/dbraw/zinc/34/36/64/169343664.db2.gz XSZBBYRBRYUCCG-UHFFFAOYSA-N -1 0 155.128 0.848 50 0 ACAARM O=C([O-])Cc1ccc2c(c1)NC(=O)C2 3845557 169343668 /nfs/dbraw/zinc/34/36/68/169343668.db2.gz SLTMYJVEPKGZTR-UHFFFAOYSA-N -1 0 191.186 0.808 50 0 in-vitro ACAARM O=C([O-])Cc1cncnc1 15022135 169343669 /nfs/dbraw/zinc/34/36/69/169343669.db2.gz HEEUMCHKVXTQIP-UHFFFAOYSA-N -1 0 138.126 0.104 50 0 in-vitro ACAARM O=C([O-])Cc1ccnn1CCF 95098611 169343678 /nfs/dbraw/zinc/34/36/78/169343678.db2.gz BGTMISDAYPSYKL-UHFFFAOYSA-N -1 0 172.159 0.480 50 0 ACAARM O=C([O-])Cc1ccco1 1841060 169343691 /nfs/dbraw/zinc/34/36/91/169343691.db2.gz VYSRZETUSAOIMP-UHFFFAOYSA-N -1 0 126.111 0.907 50 0 in-vitro ACAARM O=C([O-])Cc1cnc2ncccn12 20440589 169343705 /nfs/dbraw/zinc/34/37/05/169343705.db2.gz QXVYIACODJEIGX-UHFFFAOYSA-N -1 0 177.163 0.356 50 0 ACAARM O=C([O-])Cc1cccc(F)n1 35569920 169343724 /nfs/dbraw/zinc/34/37/24/169343724.db2.gz SYOIOTYILFXTRK-UHFFFAOYSA-N -1 0 155.128 0.848 50 0 in-vitro ACAARM O=C([O-])Cc1ccnnc1 20417428 169343745 /nfs/dbraw/zinc/34/37/45/169343745.db2.gz ZTQYWRVLLZGFFB-UHFFFAOYSA-N -1 0 138.126 0.104 50 0 in-vitro ACAARM O=C([O-])Cc1cscn1 1670739 169343749 /nfs/dbraw/zinc/34/37/49/169343749.db2.gz PISMJKGQNDOCGA-UHFFFAOYSA-N -1 0 143.167 0.770 50 0 in-vitro ACAARM O=C([O-])Cc1cnsc1 60023174 169343794 /nfs/dbraw/zinc/34/37/94/169343794.db2.gz AVKFDJHAYWIHMX-UHFFFAOYSA-N -1 0 143.167 0.770 50 0 ACAARM O=C([O-])Cc1cncc(O)c1 150147439 169343834 /nfs/dbraw/zinc/34/38/34/169343834.db2.gz SAWBSFGRFBDTFL-UHFFFAOYSA-N -1 0 153.137 0.414 50 0 in-vitro ACAARM O=C([O-])Cc1cnc(C2CC2)[nH]c1=O 49468559 169343865 /nfs/dbraw/zinc/34/38/65/169343865.db2.gz DGWZXVOOPFTDRE-UHFFFAOYSA-N -1 0 194.190 0.274 50 0 ACAARM O=C([O-])Cc1ncc(F)cn1 72482110 169343913 /nfs/dbraw/zinc/34/39/13/169343913.db2.gz RPPKSSZAMKKYFT-UHFFFAOYSA-N -1 0 156.116 0.243 50 0 in-vitro ACAARM O=C([O-])Cc1ccc2nonc2c1 20418100 169343917 /nfs/dbraw/zinc/34/39/17/169343917.db2.gz PWNKVXVDVAOZMI-UHFFFAOYSA-N -1 0 178.147 0.850 50 0 ACAARM O=C([O-])Cc1cnn2c1OCCC2 72226170 169343962 /nfs/dbraw/zinc/34/39/62/169343962.db2.gz QRBUSDQPONQHGV-UHFFFAOYSA-N -1 0 182.179 0.293 50 0 ACAARM O=C([O-])Cc1cnccn1 12650881 169343997 /nfs/dbraw/zinc/34/39/97/169343997.db2.gz PSDADIDIQCPEQC-UHFFFAOYSA-N -1 0 138.126 0.104 50 0 in-vitro ACAARM O=C([O-])Cc1ccc2oc(=O)[nH]c2c1 34517117 169344005 /nfs/dbraw/zinc/34/40/05/169344005.db2.gz RGILNTVPXDNGOE-UHFFFAOYSA-N -1 0 193.158 0.748 50 0 ACAARM O=C([O-])Cc1cncs1 6499760 169344008 /nfs/dbraw/zinc/34/40/08/169344008.db2.gz KOQNISNMBYPFKQ-UHFFFAOYSA-N -1 0 143.167 0.770 50 0 in-vitro ACAARM O=C([O-])Cc1ccc2[nH]c(=O)[nH]c2c1 82588531 169344013 /nfs/dbraw/zinc/34/40/13/169344013.db2.gz OAFRCZCYWOFYGI-UHFFFAOYSA-N -1 0 192.174 0.483 50 0 in-vitro ACAARM O=C([O-])Cc1cncc(Cl)n1 34984419 169344018 /nfs/dbraw/zinc/34/40/18/169344018.db2.gz GKCGKFUOTLQOGO-UHFFFAOYSA-N -1 0 172.571 0.757 50 0 in-vitro ACAARM O=C([O-])Cc1ccccn1 156530 169344023 /nfs/dbraw/zinc/34/40/23/169344023.db2.gz BPSNETAIJADFTO-UHFFFAOYSA-N -1 0 137.138 0.709 50 0 world ACAARM O=C([O-])Cc1c[nH]cn1 19735138 169344031 /nfs/dbraw/zinc/34/40/31/169344031.db2.gz PRJKNHOMHKJCEJ-UHFFFAOYSA-N -1 0 126.115 0.037 50 0 endogenous,in-man ACAARM O=C([O-])Cc1ncc(Cl)cn1 95642192 169344060 /nfs/dbraw/zinc/34/40/60/169344060.db2.gz SDIHDHLHARYHAH-UHFFFAOYSA-N -1 0 172.571 0.757 50 0 in-vitro ACAARM O=C([O-])Cc1cnoc1 20417417 169344096 /nfs/dbraw/zinc/34/40/96/169344096.db2.gz AJCXYOOVQPARJJ-UHFFFAOYSA-N -1 0 127.099 0.302 50 0 in-vitro ACAARM O=C([O-])Cc1cncc(F)c1 35569956 169344101 /nfs/dbraw/zinc/34/41/01/169344101.db2.gz PDNYDJMSNJBNMP-UHFFFAOYSA-N -1 0 155.128 0.848 50 0 in-vitro ACAARM O=C([O-])Cc1cn2ccccc2n1 19803354 169344109 /nfs/dbraw/zinc/34/41/09/169344109.db2.gz NYYYTUHPAJSTQV-UHFFFAOYSA-N -1 0 176.175 0.961 50 0 in-vitro ACAARM O=C([O-])Cc1nnc(C2CC2)[nH]1 41062980 169344125 /nfs/dbraw/zinc/34/41/25/169344125.db2.gz BBIGABBCGWJQPP-UHFFFAOYSA-N -1 0 167.168 0.309 50 0 ACAARM O=C([O-])Cc1ccc(OCCO)cc1 6092834 169344130 /nfs/dbraw/zinc/34/41/30/169344130.db2.gz AXLDRNOVDUIWJR-UHFFFAOYSA-N -1 0 196.202 0.685 50 0 ACAARM O=C([O-])Cc1[nH]nc2c1CCCC2 72209774 169344145 /nfs/dbraw/zinc/34/41/45/169344145.db2.gz LISZLAMDPIISRU-UHFFFAOYSA-N -1 0 180.207 0.916 50 0 in-vitro ACAARM O=C([O-])Cc1cnc2cccnn12 82398481 169344154 /nfs/dbraw/zinc/34/41/54/169344154.db2.gz QLXGNMZFPKQPSZ-UHFFFAOYSA-N -1 0 177.163 0.356 50 0 ACAARM O=C([O-])Cc1ccncn1 20417426 169344190 /nfs/dbraw/zinc/34/41/90/169344190.db2.gz INKXJLOOBMPRMB-UHFFFAOYSA-N -1 0 138.126 0.104 50 0 in-vitro ACAARM O=C([O-])Cc1ccn(CCF)n1 95098595 169344192 /nfs/dbraw/zinc/34/41/92/169344192.db2.gz LMTZESHKEFGMAF-UHFFFAOYSA-N -1 0 172.159 0.480 50 0 ACAARM O=C([O-])Cc1nc2c([nH]1)CCCC2 76121417 169344193 /nfs/dbraw/zinc/34/41/93/169344193.db2.gz HLPXDEKXQQJSJY-UHFFFAOYSA-N -1 0 180.207 0.916 50 0 ACAARM O=C([O-])Cc1cc[nH]n1 20417336 169344200 /nfs/dbraw/zinc/34/42/00/169344200.db2.gz NTVKSUPEUFXUGS-UHFFFAOYSA-N -1 0 126.115 0.037 50 0 in-vitro ACAARM O=C([O-])Cc1ccno1 20417415 169344212 /nfs/dbraw/zinc/34/42/12/169344212.db2.gz XQFWVJKTSSNQMC-UHFFFAOYSA-N -1 0 127.099 0.302 50 0 ACAARM O=C([O-])Cc1cn2cccc(O)c2n1 36222597 169344229 /nfs/dbraw/zinc/34/42/29/169344229.db2.gz IBTMAJYSEYTTON-UHFFFAOYSA-N -1 0 192.174 0.667 50 0 ACAARM O=C([O-])Cc1ccn(CC(F)F)n1 72209571 169344241 /nfs/dbraw/zinc/34/42/41/169344241.db2.gz AWWDKHSPNKPQOM-UHFFFAOYSA-N -1 0 190.149 0.775 50 0 ACAARM O=C([O-])Cc1ccncc1 157065 169344245 /nfs/dbraw/zinc/34/42/45/169344245.db2.gz PAEXAIBDCHBNDC-UHFFFAOYSA-N -1 0 137.138 0.709 50 0 ACAARM O=C([O-])Cc1cnc2ccccn12 87612805 169344272 /nfs/dbraw/zinc/34/42/72/169344272.db2.gz ZVBVKRNOISRONE-UHFFFAOYSA-N -1 0 176.175 0.961 50 0 in-vitro ACAARM O=C([O-])Cc1ccc2c(n1)OCCO2 95883510 169344282 /nfs/dbraw/zinc/34/42/82/169344282.db2.gz UBKIUOYYWODYKR-UHFFFAOYSA-N -1 0 195.174 0.480 50 0 ACAARM O=C([O-])Cc1ccccc1CO 6095280 169344294 /nfs/dbraw/zinc/34/42/94/169344294.db2.gz IXESBHJCRFUPPH-UHFFFAOYSA-N -1 0 166.176 0.806 50 0 in-vitro ACAARM O=C([O-])Cc1cn2c(n1)CCCC2 49805626 169344295 /nfs/dbraw/zinc/34/42/95/169344295.db2.gz OMBTXUWTEFRKQO-UHFFFAOYSA-N -1 0 180.207 0.847 50 0 ACAARM O=C([O-])Cc1cccnc1 152270 169344304 /nfs/dbraw/zinc/34/43/04/169344304.db2.gz WGNUNYPERJMVRM-UHFFFAOYSA-N -1 0 137.138 0.709 50 0 endogenous,in-man ACAARM O=C([O-])Cc1ccon1 20417419 169344314 /nfs/dbraw/zinc/34/43/14/169344314.db2.gz QSMYAUJWSXKKDS-UHFFFAOYSA-N -1 0 127.099 0.302 50 0 in-vitro ACAARM O=C([O-])Cc1cccnn1 20417425 169344331 /nfs/dbraw/zinc/34/43/31/169344331.db2.gz RWHJUYXIHVKMDK-UHFFFAOYSA-N -1 0 138.126 0.104 50 0 ACAARM O=C([O-])Cc1ccsn1 39325983 169344350 /nfs/dbraw/zinc/34/43/50/169344350.db2.gz OHEYDQQAGOMBJA-UHFFFAOYSA-N -1 0 143.167 0.770 50 0 ACAARM O=C([O-])Cc1cccc(=O)[nH]1 28580542 169344358 /nfs/dbraw/zinc/34/43/58/169344358.db2.gz XYUVVIUAAGZNJS-UHFFFAOYSA-N -1 0 153.137 0.002 50 0 ACAARM O=C([O-])Cc1nc(C(F)(F)F)no1 74242931 169344361 /nfs/dbraw/zinc/34/43/61/169344361.db2.gz XSYPUJPUSSJOGN-UHFFFAOYSA-N -1 0 196.084 0.716 50 0 ACAARM O=C([O-])Cc1cn2cccnc2n1 1872188 169344362 /nfs/dbraw/zinc/34/43/62/169344362.db2.gz RLORFBCHRYBAEG-UHFFFAOYSA-N -1 0 177.163 0.356 50 0 in-vitro ACAARM O=C([O-])Cc1ccc[nH]1 2576193 169344364 /nfs/dbraw/zinc/34/43/64/169344364.db2.gz GVUHUYQEAGMUNJ-UHFFFAOYSA-N -1 0 125.127 0.642 50 0 in-vitro ACAARM O=C([O-])Cc1ccoc1 334130 169344372 /nfs/dbraw/zinc/34/43/72/169344372.db2.gz UUUYAVXPERPSAI-UHFFFAOYSA-N -1 0 126.111 0.907 50 0 in-vitro ACAARM O=C([O-])Cc1ccc2n[nH]nc2c1 59628087 169344379 /nfs/dbraw/zinc/34/43/79/169344379.db2.gz AORIVBNPDYSFES-UHFFFAOYSA-N -1 0 177.163 0.585 50 0 in-vitro ACAARM O=C([O-])Cc1ncc(F)cc1F 44375298 169344431 /nfs/dbraw/zinc/34/44/31/169344431.db2.gz XAIUEYODYSZRDR-UHFFFAOYSA-N -1 0 173.118 0.987 50 0 ACAARM O=C([O-])Cn1cnc(Cl)n1 216630792 169344592 /nfs/dbraw/zinc/34/45/92/169344592.db2.gz XSFLDYOEYMCYCL-UHFFFAOYSA-N -1 0 161.548 0.016 50 0 ACAARM O=C([O-])Cn1cnc2c1CCCC2 26507080 169344605 /nfs/dbraw/zinc/34/46/05/169344605.db2.gz XJDAVGNSIUIIGA-UHFFFAOYSA-N -1 0 180.207 0.847 50 0 in-vitro ACAARM O=C([O-])Cn1cnc(C2CC2)cc1=O 96530991 169344615 /nfs/dbraw/zinc/34/46/15/169344615.db2.gz QIJIJAHRYVAAPN-UHFFFAOYSA-N -1 0 194.190 0.205 50 0 ACAARM O=C([O-])Cn1ncc2cccnc21 98095482 169344625 /nfs/dbraw/zinc/34/46/25/169344625.db2.gz HNDSESMBMGSAFL-UHFFFAOYSA-N -1 0 177.163 0.516 50 0 ACAARM O=C([O-])Cn1ccc(C2CC2)n1 2538711 169344628 /nfs/dbraw/zinc/34/46/28/169344628.db2.gz JJQHGFRLPJLOJC-UHFFFAOYSA-N -1 0 166.180 0.845 50 0 in-vitro ACAARM O=C([O-])Cn1ccnc1Cl 108284849 169344629 /nfs/dbraw/zinc/34/46/29/169344629.db2.gz PEMINOHEOWVMSN-UHFFFAOYSA-N -1 0 160.560 0.621 50 0 ACAARM O=C([O-])[C@@H](CO)c1ccc(F)cc1 1704537 169344634 /nfs/dbraw/zinc/34/46/34/169344634.db2.gz BVSOZWONZNWQQX-QMMMGPOBSA-N -1 0 184.166 0.986 50 0 ACAARM O=C([O-])Cn1cnc(C(F)(F)F)n1 108341620 169344672 /nfs/dbraw/zinc/34/46/72/169344672.db2.gz NVZGAIYKTMFGHH-UHFFFAOYSA-N -1 0 195.100 0.382 50 0 ACAARM O=C([O-])[C@@H](C1CC1)N1CCOCC1 41047650 169344675 /nfs/dbraw/zinc/34/46/75/169344675.db2.gz CCTGRFCUURBRGZ-MRVPVSSYSA-N -1 0 185.223 0.182 50 0 biogenic ACAARM O=C([O-])Cc1nnc(C2CC2)o1 20222889 169344723 /nfs/dbraw/zinc/34/47/23/169344723.db2.gz QIBWEUHFQSDDHK-UHFFFAOYSA-N -1 0 168.152 0.574 50 0 ACAARM O=C([O-])Cn1c(=O)oc2ccccc21 164126 169344744 /nfs/dbraw/zinc/34/47/44/169344744.db2.gz PHIUXGVYFVAGTC-UHFFFAOYSA-N -1 0 193.158 0.679 50 0 biogenic,in-vitro ACAARM O=C([O-])Cn1cccc1 332065 169344767 /nfs/dbraw/zinc/34/47/67/169344767.db2.gz CHRZYRWWZQCZBV-UHFFFAOYSA-N -1 0 125.127 0.573 50 0 in-vitro ACAARM O=C([O-])Cn1nnc2c1CCCC2 62430344 169344773 /nfs/dbraw/zinc/34/47/73/169344773.db2.gz KSAZVOCHOHBYSQ-UHFFFAOYSA-N -1 0 181.195 0.242 50 0 in-vitro ACAARM O=C([O-])Cc1ncccc1F 35569914 169344777 /nfs/dbraw/zinc/34/47/77/169344777.db2.gz KVVLGFFPZLHRJE-UHFFFAOYSA-N -1 0 155.128 0.848 50 0 in-vitro ACAARM O=C([O-])Cc1nccnc1Cl 95743078 169344780 /nfs/dbraw/zinc/34/47/80/169344780.db2.gz VNXCTJBJHHVSSR-UHFFFAOYSA-N -1 0 172.571 0.757 50 0 in-vitro ACAARM O=C([O-])[C@@H](CO)C(F)(F)F 2584305 169344803 /nfs/dbraw/zinc/34/48/03/169344803.db2.gz PKKMMANRRSONBS-UWTATZPHSA-N -1 0 158.075 0.242 50 0 in-vitro ACAARM O=C([O-])Cc1ncccn1 2540589 169344832 /nfs/dbraw/zinc/34/48/32/169344832.db2.gz NRRCYZPJUABYHL-UHFFFAOYSA-N -1 0 138.126 0.104 50 0 in-vitro ACAARM O=C([O-])O 6827693 169344833 /nfs/dbraw/zinc/34/48/33/169344833.db2.gz BVKZGUZCCUSVTD-UHFFFAOYSA-N -1 0 62.024 0.222 50 0 endogenous,fda ACAARM O=C([O-])Cc1ncccc1O 35569932 169344884 /nfs/dbraw/zinc/34/48/84/169344884.db2.gz MTMFWRYKYHQKFB-UHFFFAOYSA-N -1 0 153.137 0.414 50 0 ACAARM O=C([O-])[C@@H](CO)Cc1ccccc1 34007358 169344897 /nfs/dbraw/zinc/34/48/97/169344897.db2.gz RDUHFHDKXQBHMH-SECBINFHSA-N -1 0 180.203 0.922 50 0 in-vitro ACAARM O=C([O-])Cc1nccs1 2389519 169344909 /nfs/dbraw/zinc/34/49/09/169344909.db2.gz YXTMFYBABGJSBY-UHFFFAOYSA-N -1 0 143.167 0.770 50 0 in-vitro ACAARM O=C([O-])Cn1ccc(C(F)F)n1 85020543 169344910 /nfs/dbraw/zinc/34/49/10/169344910.db2.gz JPQWBOAZSRCZGT-UHFFFAOYSA-N -1 0 176.122 0.905 50 0 in-vitro ACAARM O=C([O-])Cn1cc(Cl)cn1 2168220 169344936 /nfs/dbraw/zinc/34/49/36/169344936.db2.gz KPXIVTIAZUNIOR-UHFFFAOYSA-N -1 0 160.560 0.621 50 0 in-vitro ACAARM O=C([O-])Cn1ccnc1C1CC1 82736590 169344977 /nfs/dbraw/zinc/34/49/77/169344977.db2.gz ZHLRNLFKIMNPPB-UHFFFAOYSA-N -1 0 166.180 0.845 50 0 ACAARM O=C(O)[S-] 100020177 169344990 /nfs/dbraw/zinc/34/49/90/169344990.db2.gz HDFRDWFLWVCOGP-UHFFFAOYSA-N -1 0 78.092 0.594 50 0 in-vitro ACAARM O=C([O-])Cn1c(=O)[nH]c2ccccc21 9291114 169345008 /nfs/dbraw/zinc/34/50/08/169345008.db2.gz XGCKXFIEBXHNRH-UHFFFAOYSA-N -1 0 192.174 0.414 50 0 in-vitro ACAARM O=C([O-])Cn1nc2ccccc2n1 53107 169345045 /nfs/dbraw/zinc/34/50/45/169345045.db2.gz DQVKBZMURLITOU-UHFFFAOYSA-N -1 0 177.163 0.516 50 0 in-vitro ACAARM O=C([O-])Cn1nnc2ccccc21 286042 169345059 /nfs/dbraw/zinc/34/50/59/169345059.db2.gz QOXXZTPKJWPIDK-UHFFFAOYSA-N -1 0 177.163 0.516 50 0 in-vitro ACAARM O=C([O-])Cc1nnc2n1CCCC2 57354427 169345111 /nfs/dbraw/zinc/34/51/11/169345111.db2.gz SBZJVMFAELJFTG-UHFFFAOYSA-N -1 0 181.195 0.242 50 0 ACAARM O=C([O-])Cn1c(Cl)nnc1Cl 9614848 169345113 /nfs/dbraw/zinc/34/51/13/169345113.db2.gz VWULUQAWXUEATN-UHFFFAOYSA-N -1 0 195.993 0.670 50 0 ACAARM O=C([O-])Cn1cc(F)ccc1=O 57832997 169345197 /nfs/dbraw/zinc/34/51/97/169345197.db2.gz VIAPOXZJWKDADI-UHFFFAOYSA-N -1 0 171.127 0.072 50 0 ACAARM O=C([O-])Cc1ncncc1Cl 95830830 169345206 /nfs/dbraw/zinc/34/52/06/169345206.db2.gz UJTDYOKMEQEMDQ-UHFFFAOYSA-N -1 0 172.571 0.757 50 0 in-vitro ACAARM O=C([O-])[C@@H](CO)c1ccccc1 281902 169345241 /nfs/dbraw/zinc/34/52/41/169345241.db2.gz JACRWUWPXAESPB-QMMMGPOBSA-N -1 0 166.176 0.847 50 0 in-vitro,metabolite ACAARM O=C([O-])Cn1cc(C2CC2)nn1 75772259 169345256 /nfs/dbraw/zinc/34/52/56/169345256.db2.gz PGGUTDRSAKTKPT-UHFFFAOYSA-N -1 0 167.168 0.240 50 0 in-vitro ACAARM O=C([O-])Cn1cn[nH]c1=S 32099937 169345317 /nfs/dbraw/zinc/34/53/17/169345317.db2.gz GNVKJHXSZWAYFR-UHFFFAOYSA-N -1 0 159.170 0.025 50 0 in-vitro ACAARM O=C([O-])Cn1[nH]c2ccccc2c1=O 100153690 169345320 /nfs/dbraw/zinc/34/53/20/169345320.db2.gz KMEBPFQYIKJQIG-UHFFFAOYSA-N -1 0 192.174 0.414 50 0 in-vitro ACAARM O=C([O-])Cn1ccc(C(F)(F)F)n1 2537058 169345327 /nfs/dbraw/zinc/34/53/27/169345327.db2.gz GTIGZYNSHOYHSP-UHFFFAOYSA-N -1 0 194.112 0.987 50 0 in-vitro ACAARM O=C([O-])Cc1nnc(-c2ccco2)o1 409468 169345337 /nfs/dbraw/zinc/34/53/37/169345337.db2.gz YUQFQLXURCQMBI-UHFFFAOYSA-N -1 0 194.146 0.957 50 0 ACAARM O=C([O-])Cn1cc(C2CC2)cn1 221200642 169345356 /nfs/dbraw/zinc/34/53/56/169345356.db2.gz PKXUQTSIMIWFRQ-UHFFFAOYSA-N -1 0 166.180 0.845 50 0 in-vitro ACAARM O=C([O-])Cn1nnc(-c2ccco2)n1 20281862 169345392 /nfs/dbraw/zinc/34/53/92/169345392.db2.gz UFBBQMVELHQQJM-UHFFFAOYSA-N -1 0 194.150 0.018 50 0 in-vitro ACAARM O=C([O-])Cc1ncc[nH]1 66348452 169345394 /nfs/dbraw/zinc/34/53/94/169345394.db2.gz WUJUYHMGDPTLMG-UHFFFAOYSA-N -1 0 126.115 0.037 50 0 in-vitro ACAARM O=C([O-])[C@@H](O)Cc1cccnc1 2506585 169345568 /nfs/dbraw/zinc/34/55/68/169345568.db2.gz WPGXGEDJKQOMAV-ZETCQYMHSA-N -1 0 167.164 0.070 50 0 in-vitro ACAARM O=C([O-])[C@@H](O)c1ccc(O)cc1 388426 169345729 /nfs/dbraw/zinc/34/57/29/169345729.db2.gz YHXHKYRQLYQUIH-ZETCQYMHSA-N -1 0 168.148 0.510 50 0 endogenous,in-man ACAARM O=C([O-])[C@@H](O)C(Cl)(Cl)Cl 1596322 169345758 /nfs/dbraw/zinc/34/57/58/169345758.db2.gz PBXLMODGBAXKQR-PVQJCKRUSA-N -1 0 193.413 0.802 50 0 ACAARM O=C([O-])[C@@H](O)c1ccccc1 36 169345767 /nfs/dbraw/zinc/34/57/67/169345767.db2.gz IWYDHOAUDWTVEP-ZETCQYMHSA-N -1 0 152.149 0.805 50 0 endogenous,in-man ACAARM O=C([O-])[C@@H](O)c1ccc2c(c1)CCO2 21982462 169345775 /nfs/dbraw/zinc/34/57/75/169345775.db2.gz UDBVGKNTIBHHBA-VIFPVBQESA-N -1 0 194.186 0.740 50 0 ACAARM O=C([O-])[C@@H](F)Sc1ncccn1 4014712 169345779 /nfs/dbraw/zinc/34/57/79/169345779.db2.gz BLJHCMCKRYBABF-BYPYZUCNSA-N -1 0 188.183 0.949 50 0 ACAARM O=C([O-])[C@@H](F)C(F)(F)F 2379686 169345782 /nfs/dbraw/zinc/34/57/82/169345782.db2.gz GPKYZQLMEPJAGJ-PVQJCKRUSA-N -1 0 146.039 0.971 50 0 in-vitro ACAARM O=C([O-])[C@@H](O)c1ccsc1 4088434 169345783 /nfs/dbraw/zinc/34/57/83/169345783.db2.gz SYSIWCFUWJWRHD-YFKPBYRVSA-N -1 0 158.178 0.866 50 0 ACAARM O=C([O-])[C@@H](O)Cc1ccccn1 3954040 169345793 /nfs/dbraw/zinc/34/57/93/169345793.db2.gz RAOAWTKYEHBLHT-ZETCQYMHSA-N -1 0 167.164 0.070 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CC(=O)N(C2CCCC2)C1 266734 169345804 /nfs/dbraw/zinc/34/58/04/169345804.db2.gz DZQZKPNTCXAUKJ-SSDOTTSWSA-N -1 0 197.234 0.862 50 0 in-vitro ACAARM O=C([O-])[C@@H]1C=CCO1 12649728 169345808 /nfs/dbraw/zinc/34/58/08/169345808.db2.gz WZYOOTIVROCFMO-BYPYZUCNSA-N -1 0 114.100 0.026 50 0 in-vitro ACAARM O=C([O-])[C@@H](O)c1ccc2c(c1)OCO2 2584489 169345840 /nfs/dbraw/zinc/34/58/40/169345840.db2.gz CLUJFRCEPFNVHW-QMMMGPOBSA-N -1 0 196.158 0.533 50 0 in-vitro,metabolite ACAARM O=C([O-])[C@@H](O)Cc1cccc(F)c1 28537208 169345860 /nfs/dbraw/zinc/34/58/60/169345860.db2.gz QPMLOIAOWWYEMI-QMMMGPOBSA-N -1 0 184.166 0.814 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CC(=O)N(C2CCC2)C1 48056620 169345872 /nfs/dbraw/zinc/34/58/72/169345872.db2.gz GGAIJENHTSZWQA-ZCFIWIBFSA-N -1 0 183.207 0.472 50 0 ACAARM O=C([O-])[C@@H](O)C1CCCC1 50273039 169345938 /nfs/dbraw/zinc/34/59/38/169345938.db2.gz WHZPPIIMQBJUHW-LURJTMIESA-N -1 0 144.170 0.622 50 0 in-vitro ACAARM O=C([O-])[C@@H](O)Cc1ccccc1 388089 169345990 /nfs/dbraw/zinc/34/59/90/169345990.db2.gz VOXXWSYKYCBWHO-QMMMGPOBSA-N -1 0 166.176 0.675 50 0 endogenous,in-man ACAARM O=C([O-])[C@@H](O)[C@@H](O)c1ccccc1 167489 169346002 /nfs/dbraw/zinc/34/60/02/169346002.db2.gz BNOUUNAFHCJIJD-YUMQZZPRSA-N -1 0 182.175 0.166 50 0 biogenic,in-man ACAARM O=C([O-])[C@@H](O)C1CCC1 82707842 169346025 /nfs/dbraw/zinc/34/60/25/169346025.db2.gz WDUASXFZWNGNDP-YFKPBYRVSA-N -1 0 130.143 0.232 50 0 ACAARM O=C([O-])[C@@H](O)c1ccccc1F 2384150 169346049 /nfs/dbraw/zinc/34/60/49/169346049.db2.gz WWSRHIZZWWDONI-ZETCQYMHSA-N -1 0 170.139 0.944 50 0 in-vitro ACAARM O=C([O-])[C@@H](O)Cc1ccc(O)cc1 402937 169346062 /nfs/dbraw/zinc/34/60/62/169346062.db2.gz JVGVDSSUAVXRDY-QMMMGPOBSA-N -1 0 182.175 0.380 50 0 endogenous,in-man ACAARM O=C([O-])[C@@H](O)[C@H](O)c1ccccc1 167492 169346068 /nfs/dbraw/zinc/34/60/68/169346068.db2.gz BNOUUNAFHCJIJD-SFYZADRCSA-N -1 0 182.175 0.166 50 0 in-man ACAARM O=C([O-])[C@@H](O)COCc1ccccc1 22001532 169346075 /nfs/dbraw/zinc/34/60/75/169346075.db2.gz LYSUHDDCSREYHC-VIFPVBQESA-N -1 0 196.202 0.649 50 0 in-vitro ACAARM O=C([O-])[C@@H](F)n1ccnc1 39123647 169346102 /nfs/dbraw/zinc/34/61/02/169346102.db2.gz SOTNNZZAFRNWMA-BYPYZUCNSA-N -1 0 144.105 0.436 50 0 ACAARM O=C([O-])[C@@H](O)Cc1ccc(F)cc1 28537220 169346111 /nfs/dbraw/zinc/34/61/11/169346111.db2.gz YZDVNWXOYGTHJO-QMMMGPOBSA-N -1 0 184.166 0.814 50 0 ACAARM O=C([O-])[C@@H]1CC(=O)N(CC2CC2)C1 12879820 169346135 /nfs/dbraw/zinc/34/61/35/169346135.db2.gz ZYOBEVSXRVFHEX-SSDOTTSWSA-N -1 0 183.207 0.330 50 0 ACAARM O=C([O-])[C@@H](O)c1ccccn1 5940726 169346202 /nfs/dbraw/zinc/34/62/02/169346202.db2.gz OWRDCCHAWIMXAB-LURJTMIESA-N -1 0 153.137 0.200 50 0 in-vitro ACAARM O=C([O-])[C@@H](O)c1cccc(F)c1 2041690 169346241 /nfs/dbraw/zinc/34/62/41/169346241.db2.gz HNUJOYMRHWMPOM-ZETCQYMHSA-N -1 0 170.139 0.944 50 0 ACAARM O=C([O-])[C@@H](O)c1cccnc1 34121633 169346257 /nfs/dbraw/zinc/34/62/57/169346257.db2.gz CEJOQRNGUDYAKK-LURJTMIESA-N -1 0 153.137 0.200 50 0 ACAARM O=C([O-])[C@@H](O)c1cccc(O)c1 395643 169346272 /nfs/dbraw/zinc/34/62/72/169346272.db2.gz OLSDAJRAVOVKLG-ZETCQYMHSA-N -1 0 168.148 0.510 50 0 endogenous,in-man ACAARM O=C([O-])[C@@H](O)c1ccco1 221509 169346297 /nfs/dbraw/zinc/34/62/97/169346297.db2.gz RTLDJXGEOSVJEX-YFKPBYRVSA-N -1 0 142.110 0.398 50 0 ACAARM O=C([O-])[C@@H](O)c1ccc(F)cc1 394705 169346307 /nfs/dbraw/zinc/34/63/07/169346307.db2.gz RWCMOQXHIDWDDJ-ZETCQYMHSA-N -1 0 170.139 0.944 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CC(=O)N(C2CC2)C1 4205257 169346337 /nfs/dbraw/zinc/34/63/37/169346337.db2.gz AJVZAQNEJHXULB-RXMQYKEDSA-N -1 0 169.180 0.082 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCCS1 900767 169346523 /nfs/dbraw/zinc/34/65/23/169346523.db2.gz MZOYMQRKTJRHGJ-BYPYZUCNSA-N -1 0 132.184 0.967 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CC(C2CCOCC2)=NO1 52175824 169346531 /nfs/dbraw/zinc/34/65/31/169346531.db2.gz LAOORHINADPDSI-QMMMGPOBSA-N -1 0 199.206 0.643 50 0 ACAARM O=C([O-])[C@@H]1CCC=CO1 4900353 169346624 /nfs/dbraw/zinc/34/66/24/169346624.db2.gz OTLWUWJIIXAOEO-YFKPBYRVSA-N -1 0 128.127 0.764 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCCc2n[nH]cc21 74941675 169346693 /nfs/dbraw/zinc/34/66/93/169346693.db2.gz QCTOLZCFRFGINX-RXMQYKEDSA-N -1 0 166.180 0.914 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCCc2cncn21 40448489 169346707 /nfs/dbraw/zinc/34/67/07/169346707.db2.gz LOVGNZYDLJDVNB-ZETCQYMHSA-N -1 0 166.180 0.845 50 0 ACAARM O=C([O-])[C@@H]1CCCN1c1cnccn1 19258333 169346712 /nfs/dbraw/zinc/34/67/12/169346712.db2.gz IQKQAXJPKITSCC-ZETCQYMHSA-N -1 0 193.206 0.530 50 0 ACAARM O=C([O-])[C@@H]1CC1(F)F 4290577 169346722 /nfs/dbraw/zinc/34/67/22/169346722.db2.gz KMLMOVWSQPHQME-REOHCLBHSA-N -1 0 122.070 0.726 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCCCO1 12370258 169346737 /nfs/dbraw/zinc/34/67/37/169346737.db2.gz MQAYFGXOFCEZRW-YFKPBYRVSA-N -1 0 130.143 0.640 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCCCn2nnnc21 14987830 169346752 /nfs/dbraw/zinc/34/67/52/169346752.db2.gz UCVHFOGXOVXTGF-RXMQYKEDSA-N -1 0 182.183 0.025 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCC(F)(F)CN1 39059247 169346758 /nfs/dbraw/zinc/34/67/58/169346758.db2.gz BFZRDTSYFQNDDT-BYPYZUCNSA-N -1 0 165.139 0.458 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCCc2ncnn21 82751094 169346768 /nfs/dbraw/zinc/34/67/68/169346768.db2.gz ZTSUEPOETOGLKG-YFKPBYRVSA-N -1 0 167.168 0.240 50 0 ACAARM O=C([O-])[C@@H]1CCCC[C@H]1O 392567 169346771 /nfs/dbraw/zinc/34/67/71/169346771.db2.gz SNKAANHOVFZAMR-PHDIDXHHSA-N -1 0 144.170 0.622 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCCCS1(=O)=O 88608607 169346775 /nfs/dbraw/zinc/34/67/75/169346775.db2.gz AEIPFFMFODEYLP-YFKPBYRVSA-N -1 0 178.209 0.038 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCC(=O)N(C2CC2)C1 20441171 169346777 /nfs/dbraw/zinc/34/67/77/169346777.db2.gz IQUJUFPCYCACCS-ZCFIWIBFSA-N -1 0 183.207 0.472 50 0 ACAARM O=C([O-])[C@@H]1CCC[C@H](O)C1 13548632 169346784 /nfs/dbraw/zinc/34/67/84/169346784.db2.gz JBZDHFKPEDWWJC-RITPCOANSA-N -1 0 144.170 0.622 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCCC1=O 44225877 169346800 /nfs/dbraw/zinc/34/68/00/169346800.db2.gz FXBPINRBSNMESY-SCSAIBSYSA-N -1 0 128.127 0.440 50 0 ACAARM O=C([O-])[C@@H]1CCCc2nccn21 88190282 169346805 /nfs/dbraw/zinc/34/68/05/169346805.db2.gz RMVNOXTYYNGKFC-LURJTMIESA-N -1 0 166.180 0.845 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCC[C@@H]1O 6661659 169346818 /nfs/dbraw/zinc/34/68/18/169346818.db2.gz VCHGSWURBGPKQZ-UHNVWZDZSA-N -1 0 130.143 0.232 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCCCC1=O 13524469 169346830 /nfs/dbraw/zinc/34/68/30/169346830.db2.gz POROIMOHDIEBBO-RXMQYKEDSA-N -1 0 142.154 0.830 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCCOCC1 82409227 169346836 /nfs/dbraw/zinc/34/68/36/169346836.db2.gz LUTVJDHKNWWRKO-ZCFIWIBFSA-N -1 0 144.170 0.888 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCCc2nn[nH]c21 82852579 169346853 /nfs/dbraw/zinc/34/68/53/169346853.db2.gz IUDLCHGGUCHFAS-SCSAIBSYSA-N -1 0 167.168 0.309 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CC(c2cccnc2)=NO1 507510 169346862 /nfs/dbraw/zinc/34/68/62/169346862.db2.gz OEHCYRZYVZKUGM-QMMMGPOBSA-N -1 0 192.174 0.659 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CC(F)(F)CN1 33604896 169346880 /nfs/dbraw/zinc/34/68/80/169346880.db2.gz ZPBIYZHGBPBZCK-VKHMYHEASA-N -1 0 151.112 0.068 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCCO1 2164321 169346885 /nfs/dbraw/zinc/34/68/85/169346885.db2.gz UJJLJRQIPMGXEZ-BYPYZUCNSA-N -1 0 116.116 0.250 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CC(c2ccccn2)=NO1 20594161 169346909 /nfs/dbraw/zinc/34/69/09/169346909.db2.gz RKEQTVJMWSCNBP-QMMMGPOBSA-N -1 0 192.174 0.659 50 0 ACAARM O=C([O-])[C@@H]1CCCN1c1ncccn1 1341975 169346923 /nfs/dbraw/zinc/34/69/23/169346923.db2.gz UKGYNTRXPAKSOG-ZETCQYMHSA-N -1 0 193.206 0.530 50 0 biogenic,in-vitro ACAARM O=C([O-])[C@@H]1CC12CCOCC2 52126673 169346938 /nfs/dbraw/zinc/34/69/38/169346938.db2.gz FGFLMSPWCDFJRM-LURJTMIESA-N -1 0 156.181 0.888 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCCn2ncnc21 82754623 169346946 /nfs/dbraw/zinc/34/69/46/169346946.db2.gz FNWQSLWLHZDZQT-RXMQYKEDSA-N -1 0 167.168 0.240 50 0 ACAARM O=C([O-])[C@@H]1CCCN(C(=O)C2CC2)C1 11891203 169346950 /nfs/dbraw/zinc/34/69/50/169346950.db2.gz GIEHYCZYCZPMNY-MRVPVSSYSA-N -1 0 197.234 0.720 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CC(=O)N(c2ccon2)C1 16124635 169346968 /nfs/dbraw/zinc/34/69/68/169346968.db2.gz HHOOJYZDFJWSTI-RXMQYKEDSA-N -1 0 196.162 0.112 50 0 ACAARM O=C([O-])[C@@H]1CC12CC2 6185550 169346992 /nfs/dbraw/zinc/34/69/92/169346992.db2.gz WAHIIXTYAWFIFE-BYPYZUCNSA-N -1 0 112.128 0.871 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCCN1C(=O)C1CC1 11890644 169347028 /nfs/dbraw/zinc/34/70/28/169347028.db2.gz JMTBEFVTZHIDBT-ZETCQYMHSA-N -1 0 183.207 0.472 50 0 ACAARM O=C([O-])[C@@H]1CCCN1CC(F)F 20348875 169347084 /nfs/dbraw/zinc/34/70/84/169347084.db2.gz MHIFVURVOWEOFY-YFKPBYRVSA-N -1 0 179.166 0.801 50 0 ACAARM O=C([O-])[C@@H]1CCCc2cnnn21 107121073 169347106 /nfs/dbraw/zinc/34/71/06/169347106.db2.gz YGWPGIGMZPWACN-LURJTMIESA-N -1 0 167.168 0.240 50 0 ACAARM O=C([O-])[C@@H]1CCCCN1O 4991390 169347126 /nfs/dbraw/zinc/34/71/26/169347126.db2.gz SEWARTPIJFHCRP-YFKPBYRVSA-N -1 0 145.158 0.315 50 0 ACAARM O=C([O-])[C@@H]1CCCC12OCCO2 78014977 169347169 /nfs/dbraw/zinc/34/71/69/169347169.db2.gz RMNUHMJLVUBJPN-LURJTMIESA-N -1 0 172.180 0.614 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCCc2nncn21 82402714 169347237 /nfs/dbraw/zinc/34/72/37/169347237.db2.gz CHWJPBKFNSZZGS-YFKPBYRVSA-N -1 0 167.168 0.240 50 0 ACAARM O=C([O-])[C@@H]1CCCC[C@@H]1O 392569 169347240 /nfs/dbraw/zinc/34/72/40/169347240.db2.gz SNKAANHOVFZAMR-RITPCOANSA-N -1 0 144.170 0.622 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCC[C@@H](O)C1 13551400 169347250 /nfs/dbraw/zinc/34/72/50/169347250.db2.gz JBZDHFKPEDWWJC-PHDIDXHHSA-N -1 0 144.170 0.622 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CC(c2ccncc2)=NO1 20594091 169347271 /nfs/dbraw/zinc/34/72/71/169347271.db2.gz CUKBXDGGWXFWGB-QMMMGPOBSA-N -1 0 192.174 0.659 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CC=CCO1 34235951 169347280 /nfs/dbraw/zinc/34/72/80/169347280.db2.gz OWRKSSDYRPRYGL-YFKPBYRVSA-N -1 0 128.127 0.416 50 0 ACAARM O=C([O-])[C@@H]1CCCCN1C(=O)C1CC1 19092613 169347290 /nfs/dbraw/zinc/34/72/90/169347290.db2.gz GUNLOHPZEAYUID-QMMMGPOBSA-N -1 0 197.234 0.862 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCCN1C(=O)C1CCC1 22143791 169347331 /nfs/dbraw/zinc/34/73/31/169347331.db2.gz XGAPSKZLZNLCRP-QMMMGPOBSA-N -1 0 197.234 0.862 50 0 ACAARM O=C([O-])[C@@H]1CC(Br)=NO1 91692583 169347336 /nfs/dbraw/zinc/34/73/36/169347336.db2.gz DDBYUJCBKKNLAD-REOHCLBHSA-N -1 0 193.984 0.568 50 0 ACAARM O=C([O-])[C@@H]1CCCOC1 12363034 169347341 /nfs/dbraw/zinc/34/73/41/169347341.db2.gz YEWPVCUHKJABMV-RXMQYKEDSA-N -1 0 130.143 0.498 50 0 ACAARM O=C([O-])[C@@H]1CCCc2c[nH]nc21 82403171 169347361 /nfs/dbraw/zinc/34/73/61/169347361.db2.gz GILJNJPONUGIHM-ZCFIWIBFSA-N -1 0 166.180 0.914 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCC[C@H]1O 32219641 169347380 /nfs/dbraw/zinc/34/73/80/169347380.db2.gz VCHGSWURBGPKQZ-RFZPGFLSSA-N -1 0 130.143 0.232 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCN(c2ccon2)C1 20357870 169347494 /nfs/dbraw/zinc/34/74/94/169347494.db2.gz FRRPMDVFPPQBQL-ZCFIWIBFSA-N -1 0 182.179 0.586 50 0 ACAARM O=C([O-])[C@@H]1CCN(c2ncccn2)C1 62133204 169347497 /nfs/dbraw/zinc/34/74/97/169347497.db2.gz PRVAWTYXXXRGKH-SSDOTTSWSA-N -1 0 193.206 0.388 50 0 ACAARM O=C([O-])[C@@H]1CCNCC1(F)F 76594979 169347501 /nfs/dbraw/zinc/34/75/01/169347501.db2.gz DSWSNADCSHIEOB-BYPYZUCNSA-N -1 0 165.139 0.316 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCSC1 34099550 169347513 /nfs/dbraw/zinc/34/75/13/169347513.db2.gz BSNQHVPRAPQLSW-SCSAIBSYSA-N -1 0 132.184 0.824 50 0 in-vitro ACAARM O=C([O-])[C@H]1CC[C@H](O)CC1 100006165 169347569 /nfs/dbraw/zinc/34/75/69/169347569.db2.gz HCFRWBBJISAZNK-OLQVQODUSA-N -1 0 144.170 0.622 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCOC1 4529613 169347630 /nfs/dbraw/zinc/34/76/30/169347630.db2.gz BOTREHHXSQGWTR-SCSAIBSYSA-N -1 0 116.116 0.108 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CC[C@H]1n1cccn1 87919967 169347766 /nfs/dbraw/zinc/34/77/66/169347766.db2.gz HESXDIAEXFAPFB-RNFRBKRXSA-N -1 0 166.180 0.919 50 0 ACAARM O=C([O-])[C@@H]1CC[C@@H]([C@@H]2CCCO2)O1 101707773 169347769 /nfs/dbraw/zinc/34/77/69/169347769.db2.gz JPZSMTLLPKKQRD-FXQIFTODSA-N -1 0 186.207 0.798 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CC[C@H]([C@@H]2CCCO2)O1 101707766 169347834 /nfs/dbraw/zinc/34/78/34/169347834.db2.gz JPZSMTLLPKKQRD-RNJXMRFFSA-N -1 0 186.207 0.798 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CC[C@H](C(F)(F)F)N1 57219040 169347847 /nfs/dbraw/zinc/34/78/47/169347847.db2.gz SWUGLMJWGYDVDN-IUYQGCFVSA-N -1 0 183.129 0.754 50 0 ACAARM O=C([O-])[C@@H]1CCc2n[nH]cc2C1 74338333 169347908 /nfs/dbraw/zinc/34/79/08/169347908.db2.gz SQOPSWGOYYFIGA-RXMQYKEDSA-N -1 0 166.180 0.599 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCN(C2CC2)C1=O 11890522 169347910 /nfs/dbraw/zinc/34/79/10/169347910.db2.gz LHBAWQAZRPIKPC-ZCFIWIBFSA-N -1 0 169.180 0.082 50 0 in-vitro ACAARM O=C([O-])[C@@H]1CCN(CC(F)(F)F)C1 62134306 169347939 /nfs/dbraw/zinc/34/79/39/169347939.db2.gz MNFBAEVUUVXHAP-RXMQYKEDSA-N -1 0 197.156 0.955 50 0 ACAARM O=C([O-])[C@@H]1CCN(c2cccnn2)C1 62132984 169347944 /nfs/dbraw/zinc/34/79/44/169347944.db2.gz VQKDEXQBTJRGNA-SSDOTTSWSA-N -1 0 193.206 0.388 50 0 ACAARM O=C([O-])[C@@H]1CC[C@H](Cn2ccnc2)O1 51394426 169347954 /nfs/dbraw/zinc/34/79/54/169347954.db2.gz OWYYMPXFSBJXHQ-SFYZADRCSA-N -1 0 196.206 0.515 50 0 ACAARM O=C([O-])[C@@H]1CC[C@H]2CCC(=O)N21 34143700 169347973 /nfs/dbraw/zinc/34/79/73/169347973.db2.gz GNNNBNCCYFYIKZ-WDSKDSINSA-N -1 0 169.180 0.224 50 0 ACAARM O=C([O-])[C@H]1CC[C@@H](CO)CC1 100023564 169348031 /nfs/dbraw/zinc/34/80/31/169348031.db2.gz VQMIUUBKKPIDBN-LJGSYFOKSA-N -1 0 158.197 0.870 50 0 ACAARM O=C([O-])[C@@H]1CC[C@@H]2CCC(=O)N12 34143702 169348141 /nfs/dbraw/zinc/34/81/41/169348141.db2.gz 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169349599 /nfs/dbraw/zinc/34/95/99/169349599.db2.gz MBUFGQWXDBCBSX-ZETCQYMHSA-N -1 0 192.170 0.849 50 0 ACAARM O=C([O-])[C@@H]1Cc2ccncc2C1 83823351 169349626 /nfs/dbraw/zinc/34/96/26/169349626.db2.gz YTQCZSCAOKEFKV-SSDOTTSWSA-N -1 0 163.176 0.881 50 0 ACAARM O=C([O-])[C@@H]1C[C@@]12CCCOC2 70535894 169349664 /nfs/dbraw/zinc/34/96/64/169349664.db2.gz FGXIPZDQLVSHRH-POYBYMJQSA-N -1 0 156.181 0.888 50 0 ACAARM O=C([O-])[C@@H]1NCCC1(F)F 36458630 169349699 /nfs/dbraw/zinc/34/96/99/169349699.db2.gz AKYUQSFIIOIBHO-VKHMYHEASA-N -1 0 151.112 0.068 50 0 in-vitro ACAARM O=C([O-])[C@@H]1C[C@H]2CC(=O)[C@@H]1C2 1618172 169349724 /nfs/dbraw/zinc/34/97/24/169349724.db2.gz RUOYCLYBCGDWPG-KVQBGUIXSA-N -1 0 154.165 0.686 50 0 ACAARM O=C([O-])[C@@H]1C[C@H]1F 34268625 169349763 /nfs/dbraw/zinc/34/97/63/169349763.db2.gz HZQKMZGKYVDMCT-PWNYCUMCSA-N -1 0 104.080 0.429 50 0 in-vitro ACAARM O=C([O-])[C@@H]1C[C@H]1c1c[nH]cn1 39066159 169349828 /nfs/dbraw/zinc/34/98/28/169349828.db2.gz WQKPAJNMNYFENC-RFZPGFLSSA-N 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169350118 /nfs/dbraw/zinc/35/01/18/169350118.db2.gz JFLODICQTNGUOG-FSPLSTOPSA-N -1 0 142.154 0.498 50 0 in-vitro ACAARM O=C([O-])[C@H]1C[C@](O)(c2cccnc2)C1 238860535 169350172 /nfs/dbraw/zinc/35/01/72/169350172.db2.gz ZUNVUCWJGXXNMS-WKFQBHICSA-N -1 0 193.202 0.764 50 0 ACAARM O=C([O-])[C@@H]1Cc2nccn2C1 82407837 169350183 /nfs/dbraw/zinc/35/01/83/169350183.db2.gz LVDIWOAWCUVNEP-RXMQYKEDSA-N -1 0 152.153 0.140 50 0 ACAARM O=C([O-])[C@@H]1Oc2ccccc2NC1=O 32008631 169350415 /nfs/dbraw/zinc/35/04/15/169350415.db2.gz WNFLNPVDIMTEKM-SSDOTTSWSA-N -1 0 193.158 0.471 50 0 in-vitro ACAARM O=C([O-])[C@@H]1OCC[C@@H]1Cn1ccnc1 306150881 169350505 /nfs/dbraw/zinc/35/05/05/169350505.db2.gz FTYRHSFRDFMREB-HTQZYQBOSA-N -1 0 196.206 0.373 50 0 ACAARM O=C([O-])[C@@H]1[NH2+]Cc2ccccc21 26896685 169350516 /nfs/dbraw/zinc/35/05/16/169350516.db2.gz OFKFBEJYOHXPIA-MRVPVSSYSA-N -1 0 163.176 0.916 50 0 in-vitro ACAARM O=C([O-])[C@H](O)COCc1ccccc1 22001534 169350617 /nfs/dbraw/zinc/35/06/17/169350617.db2.gz 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ACAARM O=C([O-])[C@H](CO)Cc1ccccc1 2047888 169350653 /nfs/dbraw/zinc/35/06/53/169350653.db2.gz RDUHFHDKXQBHMH-VIFPVBQESA-N -1 0 180.203 0.922 50 0 in-vitro ACAARM O=C([O-])[C@H](O)Cc1ccc(F)cc1 2512937 169350656 /nfs/dbraw/zinc/35/06/56/169350656.db2.gz YZDVNWXOYGTHJO-MRVPVSSYSA-N -1 0 184.166 0.814 50 0 in-vitro ACAARM O=C([O-])[C@H](O)c1ccc(O)cc1 395645 169350667 /nfs/dbraw/zinc/35/06/67/169350667.db2.gz YHXHKYRQLYQUIH-SSDOTTSWSA-N -1 0 168.148 0.510 50 0 endogenous,in-man ACAARM O=C([O-])[C@H](O)[C@H](O)c1ccccc1 167499 169350781 /nfs/dbraw/zinc/35/07/81/169350781.db2.gz BNOUUNAFHCJIJD-HTQZYQBOSA-N -1 0 182.175 0.166 50 0 in-man ACAARM O=C([O-])[C@H](O)c1ccccc1 164392 169350805 /nfs/dbraw/zinc/35/08/05/169350805.db2.gz IWYDHOAUDWTVEP-SSDOTTSWSA-N -1 0 152.149 0.805 50 0 endogenous,in-man ACAARM O=C([O-])[C@H](O)C(Cl)(Cl)Cl 1845999 169350810 /nfs/dbraw/zinc/35/08/10/169350810.db2.gz PBXLMODGBAXKQR-SFOWXEAESA-N -1 0 193.413 0.802 50 0 ACAARM O=C([O-])[C@H](O)c1cccc(F)c1 1699455 169350827 /nfs/dbraw/zinc/35/08/27/169350827.db2.gz HNUJOYMRHWMPOM-SSDOTTSWSA-N -1 0 170.139 0.944 50 0 ACAARM O=C([O-])[C@H](O)c1cccnc1 34121634 169350836 /nfs/dbraw/zinc/35/08/36/169350836.db2.gz CEJOQRNGUDYAKK-ZCFIWIBFSA-N -1 0 153.137 0.200 50 0 ACAARM O=C([O-])[C@H](O)[C@@H](O)c1ccccc1 167496 169350878 /nfs/dbraw/zinc/35/08/78/169350878.db2.gz BNOUUNAFHCJIJD-JGVFFNPUSA-N -1 0 182.175 0.166 50 0 in-man ACAARM O=C([O-])[C@H](O)CC1CC1 91692723 169350883 /nfs/dbraw/zinc/35/08/83/169350883.db2.gz URABTPLPEKSFHH-RXMQYKEDSA-N -1 0 130.143 0.232 50 0 in-vitro ACAARM O=C([O-])[C@H](O)C1CCC1 82707843 169350888 /nfs/dbraw/zinc/35/08/88/169350888.db2.gz WDUASXFZWNGNDP-RXMQYKEDSA-N -1 0 130.143 0.232 50 0 ACAARM O=C([O-])[C@H](O)c1ccc2c(c1)CCO2 21982460 169350961 /nfs/dbraw/zinc/35/09/61/169350961.db2.gz UDBVGKNTIBHHBA-SECBINFHSA-N -1 0 194.186 0.740 50 0 ACAARM O=C([O-])[C@H](O)Cc1ccc(O)cc1 402938 169351013 /nfs/dbraw/zinc/35/10/13/169351013.db2.gz JVGVDSSUAVXRDY-MRVPVSSYSA-N -1 0 182.175 0.380 50 0 endogenous,in-man ACAARM O=C([O-])[C@H](O)c1ccco1 221512 169351042 /nfs/dbraw/zinc/35/10/42/169351042.db2.gz RTLDJXGEOSVJEX-RXMQYKEDSA-N -1 0 142.110 0.398 50 0 ACAARM O=C([O-])[C@H](F)n1ccnc1 39123648 169351067 /nfs/dbraw/zinc/35/10/67/169351067.db2.gz SOTNNZZAFRNWMA-SCSAIBSYSA-N -1 0 144.105 0.436 50 0 ACAARM O=C([O-])[C@H](O)Cc1ccccn1 1681648 169351098 /nfs/dbraw/zinc/35/10/98/169351098.db2.gz RAOAWTKYEHBLHT-SSDOTTSWSA-N -1 0 167.164 0.070 50 0 in-vitro ACAARM O=C([O-])[C@H](O)C1CCCC1 50273040 169351110 /nfs/dbraw/zinc/35/11/10/169351110.db2.gz WHZPPIIMQBJUHW-ZCFIWIBFSA-N -1 0 144.170 0.622 50 0 in-vitro ACAARM O=C([O-])[C@H](F)C(F)(F)F 12954030 169351123 /nfs/dbraw/zinc/35/11/23/169351123.db2.gz GPKYZQLMEPJAGJ-SFOWXEAESA-N -1 0 146.039 0.971 50 0 in-vitro ACAARM O=C([O-])[C@H](CO)c1ccccc1 281901 169351143 /nfs/dbraw/zinc/35/11/43/169351143.db2.gz JACRWUWPXAESPB-MRVPVSSYSA-N -1 0 166.176 0.847 50 0 in-vitro,metabolite ACAARM O=C([O-])[C@H](O)Cc1ccccc1 388090 169351144 /nfs/dbraw/zinc/35/11/44/169351144.db2.gz VOXXWSYKYCBWHO-MRVPVSSYSA-N -1 0 166.176 0.675 50 0 endogenous,in-man ACAARM O=C([O-])[C@H](F)Sc1ncccn1 4014713 169351163 /nfs/dbraw/zinc/35/11/63/169351163.db2.gz BLJHCMCKRYBABF-SCSAIBSYSA-N -1 0 188.183 0.949 50 0 ACAARM O=C([O-])[C@H](C1CC1)N1CCOCC1 41047649 169351206 /nfs/dbraw/zinc/35/12/06/169351206.db2.gz CCTGRFCUURBRGZ-QMMMGPOBSA-N -1 0 185.223 0.182 50 0 biogenic ACAARM O=C([O-])[C@H](O)c1ccccc1F 2525446 169351251 /nfs/dbraw/zinc/35/12/51/169351251.db2.gz WWSRHIZZWWDONI-SSDOTTSWSA-N -1 0 170.139 0.944 50 0 in-vitro ACAARM O=C([O-])[C@H](O)Cc1cccnc1 4899904 169351261 /nfs/dbraw/zinc/35/12/61/169351261.db2.gz WPGXGEDJKQOMAV-SSDOTTSWSA-N -1 0 167.164 0.070 50 0 in-vitro ACAARM O=C([O-])[C@H](O)c1ccc(F)cc1 1699454 169351299 /nfs/dbraw/zinc/35/12/99/169351299.db2.gz RWCMOQXHIDWDDJ-SSDOTTSWSA-N -1 0 170.139 0.944 50 0 in-vitro ACAARM O=C([O-])[C@H](O)c1ccsc1 4088435 169351304 /nfs/dbraw/zinc/35/13/04/169351304.db2.gz SYSIWCFUWJWRHD-RXMQYKEDSA-N -1 0 158.178 0.866 50 0 ACAARM O=C([O-])[C@H]1CCCO1 4262032 169351461 /nfs/dbraw/zinc/35/14/61/169351461.db2.gz UJJLJRQIPMGXEZ-SCSAIBSYSA-N -1 0 116.116 0.250 50 0 in-vivo ACAARM O=C([O-])[C@H]1CCCS1 900769 169351464 /nfs/dbraw/zinc/35/14/64/169351464.db2.gz MZOYMQRKTJRHGJ-SCSAIBSYSA-N -1 0 132.184 0.967 50 0 in-vitro ACAARM O=C([O-])[C@H]1CCC(=O)N(C2CC2)C1 20441176 169351489 /nfs/dbraw/zinc/35/14/89/169351489.db2.gz IQUJUFPCYCACCS-LURJTMIESA-N -1 0 183.207 0.472 50 0 ACAARM O=C([O-])[C@H]1CCC[C@@H](O)C1 13545909 169351508 /nfs/dbraw/zinc/35/15/08/169351508.db2.gz JBZDHFKPEDWWJC-NTSWFWBYSA-N -1 0 144.170 0.622 50 0 in-vitro ACAARM O=C([O-])[C@H]1CC(=O)N(C2CCCC2)C1 266732 169351526 /nfs/dbraw/zinc/35/15/26/169351526.db2.gz DZQZKPNTCXAUKJ-ZETCQYMHSA-N -1 0 197.234 0.862 50 0 in-vitro ACAARM O=C([O-])[C@H]1CCCCC1=O 13524475 169351564 /nfs/dbraw/zinc/35/15/64/169351564.db2.gz POROIMOHDIEBBO-YFKPBYRVSA-N -1 0 142.154 0.830 50 0 in-vitro ACAARM O=C([O-])[C@H]1CC(c2ccncc2)=NO1 20594092 169351575 /nfs/dbraw/zinc/35/15/75/169351575.db2.gz CUKBXDGGWXFWGB-MRVPVSSYSA-N -1 0 192.174 0.659 50 0 in-vitro ACAARM O=C([O-])[C@H]1CC(=O)N(C2CC2)C1 4205259 169351606 /nfs/dbraw/zinc/35/16/06/169351606.db2.gz AJVZAQNEJHXULB-YFKPBYRVSA-N -1 0 169.180 0.082 50 0 in-vitro ACAARM O=C([O-])[C@H]1CCCN(C(=O)C2CC2)C1 11891208 169351608 /nfs/dbraw/zinc/35/16/08/169351608.db2.gz GIEHYCZYCZPMNY-QMMMGPOBSA-N -1 0 197.234 0.720 50 0 in-vitro ACAARM O=C([O-])[C@H]1CCCN1c1ncccn1 1341978 169351614 /nfs/dbraw/zinc/35/16/14/169351614.db2.gz UKGYNTRXPAKSOG-SSDOTTSWSA-N -1 0 193.206 0.530 50 0 biogenic,in-vitro ACAARM O=C([O-])[C@H]1CCC[C@@H]1O 32219640 169351623 /nfs/dbraw/zinc/35/16/23/169351623.db2.gz VCHGSWURBGPKQZ-WHFBIAKZSA-N -1 0 130.143 0.232 50 0 in-vitro ACAARM O=C([O-])[C@H]1CC(F)(F)CN1 33604897 169351638 /nfs/dbraw/zinc/35/16/38/169351638.db2.gz ZPBIYZHGBPBZCK-GSVOUGTGSA-N -1 0 151.112 0.068 50 0 ACAARM O=C([O-])[C@H]1CCCCO1 12370259 169351649 /nfs/dbraw/zinc/35/16/49/169351649.db2.gz MQAYFGXOFCEZRW-RXMQYKEDSA-N -1 0 130.143 0.640 50 0 in-vitro ACAARM O=C([O-])[C@H]1CCCN1c1cnccn1 19258336 169351672 /nfs/dbraw/zinc/35/16/72/169351672.db2.gz IQKQAXJPKITSCC-SSDOTTSWSA-N -1 0 193.206 0.530 50 0 ACAARM O=C([O-])[C@H]1CCCCn2nnnc21 14987833 169351694 /nfs/dbraw/zinc/35/16/94/169351694.db2.gz UCVHFOGXOVXTGF-YFKPBYRVSA-N -1 0 182.183 0.025 50 0 in-vitro ACAARM O=C([O-])[C@H]1CCCN1CC(F)F 20348876 169351710 /nfs/dbraw/zinc/35/17/10/169351710.db2.gz MHIFVURVOWEOFY-RXMQYKEDSA-N -1 0 179.166 0.801 50 0 ACAARM O=C([O-])[C@H]1CCC[C@H](O)C1 33804920 169351742 /nfs/dbraw/zinc/35/17/42/169351742.db2.gz JBZDHFKPEDWWJC-WDSKDSINSA-N -1 0 144.170 0.622 50 0 in-vitro ACAARM O=C([O-])[C@H]1CC(c2cccnc2)=NO1 507509 169351745 /nfs/dbraw/zinc/35/17/45/169351745.db2.gz OEHCYRZYVZKUGM-MRVPVSSYSA-N -1 0 192.174 0.659 50 0 in-vitro ACAARM O=C([O-])[C@H]1CCCN1C(=O)C1CCC1 22143794 169351749 /nfs/dbraw/zinc/35/17/49/169351749.db2.gz XGAPSKZLZNLCRP-MRVPVSSYSA-N -1 0 197.234 0.862 50 0 ACAARM O=C([O-])[C@H]1CCC=CO1 5134454 169351753 /nfs/dbraw/zinc/35/17/53/169351753.db2.gz OTLWUWJIIXAOEO-RXMQYKEDSA-N -1 0 128.127 0.764 50 0 in-vitro ACAARM O=C([O-])[C@H]1CC(=O)N(c2ccon2)C1 16124632 169351794 /nfs/dbraw/zinc/35/17/94/169351794.db2.gz HHOOJYZDFJWSTI-YFKPBYRVSA-N -1 0 196.162 0.112 50 0 ACAARM O=C([O-])[C@H]1CC=CCO1 34235952 169351802 /nfs/dbraw/zinc/35/18/02/169351802.db2.gz OWRKSSDYRPRYGL-RXMQYKEDSA-N -1 0 128.127 0.416 50 0 ACAARM O=C([O-])[C@H]1CC(Br)=NO1 91692582 169351851 /nfs/dbraw/zinc/35/18/51/169351851.db2.gz DDBYUJCBKKNLAD-UWTATZPHSA-N -1 0 193.984 0.568 50 0 ACAARM O=C([O-])[C@H]1CCCC[C@@H]1O 4202314 169351886 /nfs/dbraw/zinc/35/18/86/169351886.db2.gz SNKAANHOVFZAMR-WDSKDSINSA-N -1 0 144.170 0.622 50 0 in-vitro ACAARM O=C([O-])[C@H]1CCCCS1(=O)=O 83250301 169351922 /nfs/dbraw/zinc/35/19/22/169351922.db2.gz AEIPFFMFODEYLP-RXMQYKEDSA-N -1 0 178.209 0.038 50 0 in-vitro ACAARM O=C([O-])[C@H]1CC12CC2 2525593 169351951 /nfs/dbraw/zinc/35/19/51/169351951.db2.gz WAHIIXTYAWFIFE-SCSAIBSYSA-N -1 0 112.128 0.871 50 0 in-vitro ACAARM O=C([O-])[C@H]1CC12CCOCC2 52126672 169351968 /nfs/dbraw/zinc/35/19/68/169351968.db2.gz FGFLMSPWCDFJRM-ZCFIWIBFSA-N -1 0 156.181 0.888 50 0 in-vitro ACAARM O=C([O-])[C@H]1CCCN1C(=O)C1CC1 11890648 169351990 /nfs/dbraw/zinc/35/19/90/169351990.db2.gz JMTBEFVTZHIDBT-SSDOTTSWSA-N -1 0 183.207 0.472 50 0 ACAARM O=C([O-])[C@H]1CC(=O)N(C2CCC2)C1 48056623 169351993 /nfs/dbraw/zinc/35/19/93/169351993.db2.gz GGAIJENHTSZWQA-LURJTMIESA-N -1 0 183.207 0.472 50 0 ACAARM O=C([O-])[C@H]1CC1(F)F 2527752 169352015 /nfs/dbraw/zinc/35/20/15/169352015.db2.gz KMLMOVWSQPHQME-UWTATZPHSA-N -1 0 122.070 0.726 50 0 in-vitro ACAARM O=C([O-])[C@H]1CC(c2ccccn2)=NO1 20594162 169352017 /nfs/dbraw/zinc/35/20/17/169352017.db2.gz RKEQTVJMWSCNBP-MRVPVSSYSA-N -1 0 192.174 0.659 50 0 ACAARM O=C([O-])[C@H]1CCCCN1O 5425877 169352050 /nfs/dbraw/zinc/35/20/50/169352050.db2.gz SEWARTPIJFHCRP-RXMQYKEDSA-N -1 0 145.158 0.315 50 0 ACAARM O=C([O-])[C@H]1CCCOC1 2599153 169352065 /nfs/dbraw/zinc/35/20/65/169352065.db2.gz YEWPVCUHKJABMV-YFKPBYRVSA-N -1 0 130.143 0.498 50 0 ACAARM O=C([O-])[C@H]1CCCCN1C(=O)C1CC1 19092616 169352069 /nfs/dbraw/zinc/35/20/69/169352069.db2.gz GUNLOHPZEAYUID-MRVPVSSYSA-N -1 0 197.234 0.862 50 0 in-vitro ACAARM O=C([O-])[C@H]1CCCC[C@H]1O 392566 169352078 /nfs/dbraw/zinc/35/20/78/169352078.db2.gz SNKAANHOVFZAMR-NTSWFWBYSA-N -1 0 144.170 0.622 50 0 in-vitro ACAARM O=C([O-])[C@H]1CCCC1=O 44225872 169352118 /nfs/dbraw/zinc/35/21/18/169352118.db2.gz FXBPINRBSNMESY-BYPYZUCNSA-N -1 0 128.127 0.440 50 0 ACAARM O=C([O-])[C@H]1CCCC12OCCO2 78014975 169352121 /nfs/dbraw/zinc/35/21/21/169352121.db2.gz RMNUHMJLVUBJPN-ZCFIWIBFSA-N -1 0 172.180 0.614 50 0 in-vitro ACAARM O=C([O-])[C@H]1C=CCO1 12649722 169352123 /nfs/dbraw/zinc/35/21/23/169352123.db2.gz WZYOOTIVROCFMO-SCSAIBSYSA-N -1 0 114.100 0.026 50 0 in-vitro ACAARM O=C([O-])[C@H]1CCC(F)(F)CN1 95644225 169352148 /nfs/dbraw/zinc/35/21/48/169352148.db2.gz BFZRDTSYFQNDDT-SCSAIBSYSA-N -1 0 165.139 0.458 50 0 in-vitro ACAARM O=C([O-])[C@H]1CCCOCC1 82409226 169352237 /nfs/dbraw/zinc/35/22/37/169352237.db2.gz LUTVJDHKNWWRKO-LURJTMIESA-N -1 0 144.170 0.888 50 0 in-vitro ACAARM O=C([O-])[C@H]1CC(=O)N(CC2CC2)C1 12879812 169352279 /nfs/dbraw/zinc/35/22/79/169352279.db2.gz ZYOBEVSXRVFHEX-ZETCQYMHSA-N -1 0 183.207 0.330 50 0 ACAARM O=C([O-])[C@H]1CC(C2CCOCC2)=NO1 52175826 169352283 /nfs/dbraw/zinc/35/22/83/169352283.db2.gz LAOORHINADPDSI-MRVPVSSYSA-N -1 0 199.206 0.643 50 0 ACAARM O=C([O-])[C@H]1CCCc2c[nH]nc21 82403172 169352438 /nfs/dbraw/zinc/35/24/38/169352438.db2.gz GILJNJPONUGIHM-LURJTMIESA-N -1 0 166.180 0.914 50 0 in-vitro ACAARM O=C([O-])[C@H]1CCCc2nccn21 88190281 169352471 /nfs/dbraw/zinc/35/24/71/169352471.db2.gz RMVNOXTYYNGKFC-ZCFIWIBFSA-N -1 0 166.180 0.845 50 0 in-vitro ACAARM O=C([O-])[C@H]1CCN(CC(F)(F)F)C1 62134307 169352479 /nfs/dbraw/zinc/35/24/79/169352479.db2.gz MNFBAEVUUVXHAP-YFKPBYRVSA-N -1 0 197.156 0.955 50 0 ACAARM O=C([O-])[C@H]1CCCc2nc[nH]c21 39133246 169352499 /nfs/dbraw/zinc/35/24/99/169352499.db2.gz QHDJNTMMLRRWHA-YFKPBYRVSA-N -1 0 166.180 0.914 50 0 in-vitro ACAARM O=C([O-])[C@H]1CCN(c2ncccn2)C1 62133203 169352524 /nfs/dbraw/zinc/35/25/24/169352524.db2.gz PRVAWTYXXXRGKH-ZETCQYMHSA-N -1 0 193.206 0.388 50 0 ACAARM O=C([O-])[C@H]1CCCc2cncn21 40448490 169352561 /nfs/dbraw/zinc/35/25/61/169352561.db2.gz LOVGNZYDLJDVNB-SSDOTTSWSA-N -1 0 166.180 0.845 50 0 ACAARM O=C([O-])[C@H]1CC[C@@H](O)C1 34478935 169352582 /nfs/dbraw/zinc/35/25/82/169352582.db2.gz XWWQLKYMTLWXKN-CRCLSJGQSA-N -1 0 130.143 0.232 50 0 in-vitro ACAARM O=C([O-])[C@H]1CCN(C2CC2)C1=O 11890525 169352606 /nfs/dbraw/zinc/35/26/06/169352606.db2.gz LHBAWQAZRPIKPC-LURJTMIESA-N -1 0 169.180 0.082 50 0 in-vitro ACAARM O=C([O-])[C@H]1CC[C@@H]2CCC(=O)N21 34143701 169352617 /nfs/dbraw/zinc/35/26/17/169352617.db2.gz GNNNBNCCYFYIKZ-PHDIDXHHSA-N -1 0 169.180 0.224 50 0 ACAARM O=C([O-])[C@H]1CCc2c[nH]nc2C1 71790290 169352672 /nfs/dbraw/zinc/35/26/72/169352672.db2.gz VMJCCYRJNABUBO-YFKPBYRVSA-N -1 0 166.180 0.599 50 0 in-vitro ACAARM O=C([O-])[C@H]1CCCn2ncnc21 82754622 169352681 /nfs/dbraw/zinc/35/26/81/169352681.db2.gz FNWQSLWLHZDZQT-YFKPBYRVSA-N -1 0 167.168 0.240 50 0 ACAARM O=C([O-])[C@H]1CCc2c[nH]nc21 82407850 169352692 /nfs/dbraw/zinc/35/26/92/169352692.db2.gz QTZJBKAPYIDOIQ-YFKPBYRVSA-N -1 0 152.153 0.524 50 0 ACAARM O=C([O-])[C@H]1CCC[C@H]1O 2516849 169352699 /nfs/dbraw/zinc/35/26/99/169352699.db2.gz VCHGSWURBGPKQZ-CRCLSJGQSA-N -1 0 130.143 0.232 50 0 in-vitro ACAARM O=C([O-])[C@H]1CC[C@@H](C(F)(F)F)N1 57219043 169352734 /nfs/dbraw/zinc/35/27/34/169352734.db2.gz SWUGLMJWGYDVDN-DMTCNVIQSA-N -1 0 183.129 0.754 50 0 ACAARM O=C([O-])[C@H]1CC[C@H]2CCC(=O)N21 34143699 169352741 /nfs/dbraw/zinc/35/27/41/169352741.db2.gz GNNNBNCCYFYIKZ-NTSWFWBYSA-N -1 0 169.180 0.224 50 0 ACAARM O=C([O-])[C@H]1CC[C@@H]2CCC(=O)N2C1 145515236 169352749 /nfs/dbraw/zinc/35/27/49/169352749.db2.gz WFQSFUFRBIREPZ-NKWVEPMBSA-N -1 0 183.207 0.472 50 0 ACAARM O=C([O-])[C@H]1CCCc2nn[nH]c21 82852580 169352754 /nfs/dbraw/zinc/35/27/54/169352754.db2.gz IUDLCHGGUCHFAS-BYPYZUCNSA-N -1 0 167.168 0.309 50 0 in-vitro ACAARM O=C([O-])[C@H]1CC[NH2+]C[C@@H]1F 76577309 169352788 /nfs/dbraw/zinc/35/27/88/169352788.db2.gz DUBNMTMXCUHCPU-WHFBIAKZSA-N -1 0 147.149 0.019 50 0 ACAARM O=C([O-])[C@H]1CCCc2ncnn21 82751095 169352828 /nfs/dbraw/zinc/35/28/28/169352828.db2.gz ZTSUEPOETOGLKG-RXMQYKEDSA-N -1 0 167.168 0.240 50 0 ACAARM O=C([O-])[C@H]1CCc2n[nH]cc2C1 74338331 169352874 /nfs/dbraw/zinc/35/28/74/169352874.db2.gz SQOPSWGOYYFIGA-YFKPBYRVSA-N -1 0 166.180 0.599 50 0 in-vitro ACAARM O=C([O-])[C@H]1CCSC1 34099551 169352892 /nfs/dbraw/zinc/35/28/92/169352892.db2.gz BSNQHVPRAPQLSW-BYPYZUCNSA-N -1 0 132.184 0.824 50 0 in-vitro ACAARM O=C([O-])[C@H]1CCOC1 389610 169352917 /nfs/dbraw/zinc/35/29/17/169352917.db2.gz BOTREHHXSQGWTR-BYPYZUCNSA-N -1 0 116.116 0.108 50 0 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263619704 169354638 /nfs/dbraw/zinc/35/46/38/169354638.db2.gz CKODGFVXRKBHGG-UHNVWZDZSA-N -1 0 152.153 0.598 50 0 ACAARM O=C([O-])[C@H]1C[C@H]2C[C@@H]1CC[C@H]2O 3120705 169354676 /nfs/dbraw/zinc/35/46/76/169354676.db2.gz FSQSHXLJRFYYMV-FKSUSPILSA-N -1 0 170.208 0.868 50 0 ACAARM O=C([O-])[C@H]1C[C@]12CCOC2 84238855 169354685 /nfs/dbraw/zinc/35/46/85/169354685.db2.gz JFLODICQTNGUOG-VDTYLAMSSA-N -1 0 142.154 0.498 50 0 in-vitro ACAARM O=C([O-])[C@H]1NCCC1(F)F 36458629 169354694 /nfs/dbraw/zinc/35/46/94/169354694.db2.gz AKYUQSFIIOIBHO-GSVOUGTGSA-N -1 0 151.112 0.068 50 0 in-vitro ACAARM O=C([O-])[C@H]1C[C@H]2C=C[C@@H]1O2 36067562 169354711 /nfs/dbraw/zinc/35/47/11/169354711.db2.gz HLZLZWREBWOZCZ-SRQIZXRXSA-N -1 0 140.138 0.415 50 0 ACAARM O=C([O-])[C@H]1Cc2ccncc2C1 83823349 169354712 /nfs/dbraw/zinc/35/47/12/169354712.db2.gz YTQCZSCAOKEFKV-ZETCQYMHSA-N -1 0 163.176 0.881 50 0 ACAARM O=C([O-])[C@H]1C[C@H]1F 2540317 169354803 /nfs/dbraw/zinc/35/48/03/169354803.db2.gz 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GFUFIDWOYDZIGB-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM O=C([O-])c1c[nH]c2c(=O)[nH]ccc12 44713174 169355426 /nfs/dbraw/zinc/35/54/26/169355426.db2.gz DQWAJFZLENIDQE-UHFFFAOYSA-N -1 0 178.147 0.554 50 0 ACAARM O=C([O-])c1c[nH]c(=S)[nH]c1=O 5248443 169355428 /nfs/dbraw/zinc/35/54/28/169355428.db2.gz XKHWTDCFQVKNHW-UHFFFAOYSA-N -1 0 172.165 0.131 50 0 ACAARM O=C([O-])c1cc(=O)nc2sccn12 3030973 169355452 /nfs/dbraw/zinc/35/54/52/169355452.db2.gz JNYBSNXHAWFFFZ-UHFFFAOYSA-N -1 0 196.187 0.454 50 0 ACAARM O=C([O-])c1c2c(c[nH]c1=O)CCC2 20439201 169355454 /nfs/dbraw/zinc/35/54/54/169355454.db2.gz QVUMPFIWKWKREK-UHFFFAOYSA-N -1 0 179.175 0.974 50 0 ACAARM O=C([O-])c1cc(=O)c(O)co1 336736 169355469 /nfs/dbraw/zinc/35/54/69/169355469.db2.gz UUUICOMMFFTCHS-UHFFFAOYSA-N -1 0 156.093 0.044 50 0 in-vitro ACAARM O=C([O-])c1cc(C2CC2)[nH]c(=O)c1 82397404 169355489 /nfs/dbraw/zinc/35/54/89/169355489.db2.gz SRFWIYLEHUULCU-UHFFFAOYSA-N -1 0 179.175 0.951 50 0 in-vitro ACAARM O=C([O-])c1n[nH]nc1C1CC1 50224998 169355502 /nfs/dbraw/zinc/35/55/02/169355502.db2.gz DEFBFEBIYWSPDI-UHFFFAOYSA-N -1 0 153.141 0.380 50 0 ACAARM O=C([O-])c1c2c(n[nH]c1=O)CCCC2 77060268 169355545 /nfs/dbraw/zinc/35/55/45/169355545.db2.gz MQSWPIBEHRDXHW-UHFFFAOYSA-N -1 0 194.190 0.347 50 0 ACAARM O=C([O-])c1c[nH]c(=S)[nH]1 2584200 169355554 /nfs/dbraw/zinc/35/55/54/169355554.db2.gz WXWUKJOVARUSTN-UHFFFAOYSA-N -1 0 144.155 0.397 50 0 ACAARM O=C([O-])c1cc(-c2cnccn2)[nH]n1 6740892 169355564 /nfs/dbraw/zinc/35/55/64/169355564.db2.gz CRXNDMKZOCJVFF-UHFFFAOYSA-N -1 0 190.162 0.565 50 0 in-vitro ACAARM O=C([O-])c1cc(=O)[nH]c2ncccc12 211506014 169355567 /nfs/dbraw/zinc/35/55/67/169355567.db2.gz UYOVSVZTJDDUKI-UHFFFAOYSA-N -1 0 190.158 0.621 50 0 ACAARM O=C([O-])c1cc(=O)n2ccsc2n1 49625260 169355569 /nfs/dbraw/zinc/35/55/69/169355569.db2.gz RZVXBYDLXBCQGI-UHFFFAOYSA-N -1 0 196.187 0.454 50 0 ACAARM O=C([O-])c1c(O)cnc2[nH]cnc12 253403658 169355586 /nfs/dbraw/zinc/35/55/86/169355586.db2.gz QHJFNNPABOWWDY-UHFFFAOYSA-N -1 0 179.135 0.362 50 0 ACAARM O=C([O-])c1c[nH]c(C2CC2)n1 51170605 169355594 /nfs/dbraw/zinc/35/55/94/169355594.db2.gz BCXIWDIIDZVWJO-UHFFFAOYSA-N -1 0 152.153 0.985 50 0 in-vitro ACAARM O=C([O-])c1cc(C2CC2)[nH]n1 4674343 169355597 /nfs/dbraw/zinc/35/55/97/169355597.db2.gz GNWMHLBUCXEXPE-UHFFFAOYSA-N -1 0 152.153 0.985 50 0 in-vitro ACAARM O=C([O-])c1cc(Br)[nH]n1 72190610 169355630 /nfs/dbraw/zinc/35/56/30/169355630.db2.gz OOKGNGYUNBYGEL-UHFFFAOYSA-N -1 0 190.984 0.870 50 0 in-vitro ACAARM O=C([O-])c1c[nH]c(=O)c2ncccc12 85383843 169355652 /nfs/dbraw/zinc/35/56/52/169355652.db2.gz SIDHUTDNQWEIQE-UHFFFAOYSA-N -1 0 190.158 0.621 50 0 ACAARM O=C([O-])c1c(O)cc(=O)n2c1CCC2 22130440 169355666 /nfs/dbraw/zinc/35/56/66/169355666.db2.gz UXOJMCVODLJGCP-UHFFFAOYSA-N -1 0 195.174 0.198 50 0 in-vitro ACAARM O=C([O-])c1c[nH]nc1[C@@H]1CCOC1 98210286 169355668 /nfs/dbraw/zinc/35/56/68/169355668.db2.gz MYMYOTFLPMTPQP-RXMQYKEDSA-N -1 0 182.179 0.612 50 0 in-vitro ACAARM O=C([O-])c1c(O)cccc1O 388545 169355682 /nfs/dbraw/zinc/35/56/82/169355682.db2.gz AKEUNCKRJATALU-UHFFFAOYSA-N -1 0 154.121 0.796 50 0 endogenous,in-man ACAARM O=C([O-])c1cc(=O)c2ccncc2o1 238716664 169355732 /nfs/dbraw/zinc/35/57/32/169355732.db2.gz PQYYMLRFQVGPBZ-UHFFFAOYSA-N -1 0 191.142 0.886 50 0 ACAARM O=C([O-])c1c[nH]nc1Cl 66345516 169355774 /nfs/dbraw/zinc/35/57/74/169355774.db2.gz AOFKZNFCUHQSLA-UHFFFAOYSA-N -1 0 146.533 0.761 50 0 ACAARM O=C([O-])c1cc(CO)cs1 82046694 169355784 /nfs/dbraw/zinc/35/57/84/169355784.db2.gz TTXFQTISGJIJPQ-UHFFFAOYSA-N -1 0 158.178 0.939 50 0 ACAARM O=C([O-])c1c[nH]c2c(c1=O)CCCC2 39202785 169355827 /nfs/dbraw/zinc/35/58/27/169355827.db2.gz XXPUUIQPWKBEJW-UHFFFAOYSA-N -1 0 193.202 0.952 50 0 ACAARM O=C([O-])c1cc(-c2cnccn2)on1 87546456 169355847 /nfs/dbraw/zinc/35/58/47/169355847.db2.gz LGEIAXHZEBTDSN-UHFFFAOYSA-N -1 0 191.146 0.830 50 0 ACAARM O=C([O-])c1c[nH]c2nccnc12 46178034 169355850 /nfs/dbraw/zinc/35/58/50/169355850.db2.gz JNXHWZHCSSQBRN-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 ACAARM O=C([O-])c1cc(=O)[nH]c(C2CC2)n1 20446428 169355852 /nfs/dbraw/zinc/35/58/52/169355852.db2.gz IKDLJHIRCTZDND-UHFFFAOYSA-N -1 0 180.163 0.346 50 0 in-vitro ACAARM O=C([O-])c1c[nH]nc1C1CC1 8699982 169355854 /nfs/dbraw/zinc/35/58/54/169355854.db2.gz BDRDAUXEHDELHS-UHFFFAOYSA-N -1 0 152.153 0.985 50 0 ACAARM O=C([O-])c1cc(CO)ccn1 11919356 169355864 /nfs/dbraw/zinc/35/58/64/169355864.db2.gz QMLYYPGJXCVEHA-UHFFFAOYSA-N -1 0 153.137 0.272 50 0 ACAARM O=C([O-])c1n[nH]cc1Br 4725852 169355874 /nfs/dbraw/zinc/35/58/74/169355874.db2.gz QISOBCMNUJQOJU-UHFFFAOYSA-N -1 0 190.984 0.870 50 0 in-vitro ACAARM O=C([O-])c1c[nH]cc(F)c1=O 15684428 169355891 /nfs/dbraw/zinc/35/58/91/169355891.db2.gz CQQUWHSJQFLVAZ-UHFFFAOYSA-N -1 0 157.100 0.212 50 0 in-vitro ACAARM O=C([O-])c1cc(=O)cco1 2527986 169355899 /nfs/dbraw/zinc/35/58/99/169355899.db2.gz UFMDRPPBUAPWBK-UHFFFAOYSA-N -1 0 140.094 0.338 50 0 in-vitro ACAARM O=C([O-])c1cnc2cccnc2c1O 5117245 169355930 /nfs/dbraw/zinc/35/59/30/169355930.db2.gz LODIKMSUDZMCFF-UHFFFAOYSA-N -1 0 190.158 0.621 50 0 in-vitro ACAARM O=C([O-])c1cnc2cc[nH]cc-2c1=O 20028419 169355937 /nfs/dbraw/zinc/35/59/37/169355937.db2.gz XWHYSVFRPYIDHP-UHFFFAOYSA-N -1 0 190.158 0.621 50 0 biogenic,in-vitro ACAARM O=C([O-])c1cc(=O)[nH]c2c1CCCC2 82388450 169356032 /nfs/dbraw/zinc/35/60/32/169356032.db2.gz UHPGAHWIJWPXEA-UHFFFAOYSA-N -1 0 193.202 0.952 50 0 ACAARM O=C([O-])c1cc(F)c[nH]c1=O 8698118 169356151 /nfs/dbraw/zinc/35/61/51/169356151.db2.gz CXBKATPRUBVOOM-UHFFFAOYSA-N -1 0 157.100 0.625 50 0 ACAARM O=C([O-])c1cc(F)c[nH]1 95740519 169356288 /nfs/dbraw/zinc/35/62/88/169356288.db2.gz PTARRKAHMJKQLQ-UHFFFAOYSA-N -1 0 129.090 0.852 50 0 in-vitro ACAARM O=C([O-])c1cc2c(cc1O)OCO2 14775670 169356296 /nfs/dbraw/zinc/35/62/96/169356296.db2.gz ZTARHDAAHPNGMF-UHFFFAOYSA-N -1 0 182.131 0.819 50 0 ACAARM O=C([O-])c1cc(O)ccc1O 1507 169356361 /nfs/dbraw/zinc/35/63/61/169356361.db2.gz WXTMDXOMEHJXQO-UHFFFAOYSA-N -1 0 154.121 0.796 50 0 endogenous,in-man ACAARM O=C([O-])c1cc(Cl)c[nH]c1=O 127220 169356400 /nfs/dbraw/zinc/35/64/00/169356400.db2.gz XBHXNMLFJZTSAS-UHFFFAOYSA-N -1 0 173.555 0.727 50 0 in-vitro ACAARM O=C([O-])c1cc2c(cn1)OCO2 39058586 169356409 /nfs/dbraw/zinc/35/64/09/169356409.db2.gz AZRROJDKRCFGNS-UHFFFAOYSA-N -1 0 167.120 0.509 50 0 in-vitro ACAARM O=C([O-])c1cc(Cl)[nH]c(=O)c1 1671777 169356426 /nfs/dbraw/zinc/35/64/26/169356426.db2.gz LKBKBWHQEQTDOE-UHFFFAOYSA-N -1 0 173.555 0.727 50 0 in-vitro ACAARM O=C([O-])c1cc(O)cc(O)c1 388546 169356446 /nfs/dbraw/zinc/35/64/46/169356446.db2.gz UYEMGAFJOZZIFP-UHFFFAOYSA-N -1 0 154.121 0.796 50 0 endogenous,in-man ACAARM O=C([O-])c1cc(=O)cc[nH]1 8717785 169356457 /nfs/dbraw/zinc/35/64/57/169356457.db2.gz MXXLHBCSVDDTIX-UHFFFAOYSA-N -1 0 139.110 0.485 50 0 in-vitro ACAARM O=C([O-])c1cc(Cl)[nH]n1 43830785 169356547 /nfs/dbraw/zinc/35/65/47/169356547.db2.gz MOTPCOWWOZSEHC-UHFFFAOYSA-N -1 0 146.533 0.761 50 0 in-vitro ACAARM O=C([O-])c1cc2c([nH]1)CCOC2 82402731 169356585 /nfs/dbraw/zinc/35/65/85/169356585.db2.gz UBSCTSBSAAFJLR-UHFFFAOYSA-N -1 0 167.164 0.786 50 0 ACAARM O=C([O-])c1cc(Cl)ncn1 38531948 169356635 /nfs/dbraw/zinc/35/66/35/169356635.db2.gz RWSPRTBXAXZIOS-UHFFFAOYSA-N -1 0 158.544 0.828 50 0 in-vitro ACAARM O=C([O-])c1cc(OCC2CC2)ncn1 98214122 169356636 /nfs/dbraw/zinc/35/66/36/169356636.db2.gz LQHMZBOVLUHBJD-UHFFFAOYSA-N -1 0 194.190 0.964 50 0 ACAARM O=C([O-])c1cc2c(cn1)OCCO2 66347677 169356730 /nfs/dbraw/zinc/35/67/30/169356730.db2.gz BECXPUGKIFYJJE-UHFFFAOYSA-N -1 0 181.147 0.551 50 0 in-vitro ACAARM O=C([O-])c1cc(NCC2CC2)ncn1 98214044 169356733 /nfs/dbraw/zinc/35/67/33/169356733.db2.gz USYSCAZORDXFAE-UHFFFAOYSA-N -1 0 193.206 0.997 50 0 ACAARM O=C([O-])c1cc(OC2COC2)ccn1 85652904 169356783 /nfs/dbraw/zinc/35/67/83/169356783.db2.gz BXCXFFAXHOTGMS-UHFFFAOYSA-N -1 0 195.174 0.557 50 0 ACAARM O=C([O-])c1cc(O)cc(=O)[nH]1 103600641 169356794 /nfs/dbraw/zinc/35/67/94/169356794.db2.gz XLVJKDXPBUHZLA-UHFFFAOYSA-N -1 0 155.109 0.191 50 0 in-vitro ACAARM O=C([O-])c1cc(N2CCCC2)ncn1 71506261 169356804 /nfs/dbraw/zinc/35/68/04/169356804.db2.gz ZIKYOZKSDQFNBW-UHFFFAOYSA-N -1 0 193.206 0.775 50 0 in-vitro ACAARM O=C([O-])c1cc2c(=O)[nH]cnc2cn1 95883740 169356834 /nfs/dbraw/zinc/35/68/34/169356834.db2.gz QLHOWKLZVNAPAZ-UHFFFAOYSA-N -1 0 191.146 0.016 50 0 in-vitro ACAARM O=C([O-])c1cc(F)cc2n[nH]nc12 97053842 169356836 /nfs/dbraw/zinc/35/68/36/169356836.db2.gz UWHVJZFOXUBOHX-UHFFFAOYSA-N -1 0 181.126 0.795 50 0 in-vitro ACAARM O=C([O-])c1cc2c([nH]c1=O)CCC2 4384482 169356841 /nfs/dbraw/zinc/35/68/41/169356841.db2.gz GOBCNYSBQFAPOI-UHFFFAOYSA-N -1 0 179.175 0.562 50 0 biogenic,in-vitro ACAARM O=C([O-])c1cc(Cl)n[nH]c1=O 8648310 169356857 /nfs/dbraw/zinc/35/68/57/169356857.db2.gz LIXNWFSTAHULTE-UHFFFAOYSA-N -1 0 174.543 0.534 50 0 in-vitro ACAARM O=C([O-])c1cc2c(=O)nc[nH]c2s1 82386079 169356864 /nfs/dbraw/zinc/35/68/64/169356864.db2.gz VMQOKBQPYZLGEX-UHFFFAOYSA-N -1 0 196.187 0.683 50 0 ACAARM O=C([O-])c1cc2c([nH]c1=O)CCOC2 43404570 169356927 /nfs/dbraw/zinc/35/69/27/169356927.db2.gz VCDJVXYQSIFMIH-UHFFFAOYSA-N -1 0 195.174 0.558 50 0 ACAARM O=C([O-])c1cc(F)ccn1 21304417 169356994 /nfs/dbraw/zinc/35/69/94/169356994.db2.gz DOJINJNLDNIFBN-UHFFFAOYSA-N -1 0 141.101 0.919 50 0 in-vitro ACAARM O=C([O-])c1ccc(-n2cncn2)nc1 2567120 169357156 /nfs/dbraw/zinc/35/71/56/169357156.db2.gz NJFDCMZQICBBGU-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 in-vitro ACAARM O=C([O-])c1cc2cccnn2n1 95707669 169357178 /nfs/dbraw/zinc/35/71/78/169357178.db2.gz MBNHKOIUMZSIDB-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM O=C([O-])c1ccc(-n2ccnc2)nc1 2508500 169357180 /nfs/dbraw/zinc/35/71/80/169357180.db2.gz HHWABXGAQNCVFW-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM O=C([O-])c1ccc(F)nc1 1682844 169357189 /nfs/dbraw/zinc/35/71/89/169357189.db2.gz UJDLCTNVHJEBDG-UHFFFAOYSA-N -1 0 141.101 0.919 50 0 in-vitro ACAARM O=C([O-])c1ccc(F)c(=O)[nH]1 215774316 169357191 /nfs/dbraw/zinc/35/71/91/169357191.db2.gz KHTTWFGNUPHEEZ-UHFFFAOYSA-N -1 0 157.100 0.212 50 0 in-vitro ACAARM O=C([O-])c1cc2[nH]cnc2cn1 82404717 169357200 /nfs/dbraw/zinc/35/72/00/169357200.db2.gz GGTNZZHNKRQNLH-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 ACAARM O=C([O-])c1cc2n[nH]nc2cc1F 95348214 169357204 /nfs/dbraw/zinc/35/72/04/169357204.db2.gz OXEDXRQTZIOASY-UHFFFAOYSA-N -1 0 181.126 0.795 50 0 in-vitro ACAARM O=C([O-])c1ccc(CO)s1 44185383 169357207 /nfs/dbraw/zinc/35/72/07/169357207.db2.gz GXXSPHXNQIGROW-UHFFFAOYSA-N -1 0 158.178 0.939 50 0 in-vitro ACAARM O=C([O-])c1ccc(F)cn1 2599027 169357219 /nfs/dbraw/zinc/35/72/19/169357219.db2.gz JTKFIIQGMVKDNZ-UHFFFAOYSA-N -1 0 141.101 0.919 50 0 in-vitro ACAARM O=C([O-])c1ccc(=O)n(C(F)F)c1 96510665 169357226 /nfs/dbraw/zinc/35/72/26/169357226.db2.gz AZMITOFROYTOFN-UHFFFAOYSA-N -1 0 189.117 0.942 50 0 ACAARM O=C([O-])c1ccc(Cl)[n+]([O-])c1 103252576 169357227 /nfs/dbraw/zinc/35/72/27/169357227.db2.gz IOBHGRBPVCQMNI-UHFFFAOYSA-N -1 0 173.555 0.672 50 0 ACAARM O=C([O-])c1cc2n(n1)CCC[C@@H]2O 96511743 169357230 /nfs/dbraw/zinc/35/72/30/169357230.db2.gz WVPKWLMGCQRJJZ-ZETCQYMHSA-N -1 0 182.179 0.409 50 0 ACAARM O=C([O-])c1ccc(-c2nn[nH]n2)cc1 94366 169357257 /nfs/dbraw/zinc/35/72/57/169357257.db2.gz GEKBULKUEADYRB-UHFFFAOYSA-N -1 0 190.162 0.565 50 0 ACAARM O=C([O-])c1ccc(N2CCC2)nc1 70453842 169357276 /nfs/dbraw/zinc/35/72/76/169357276.db2.gz HKJCIRDBBRQUFG-UHFFFAOYSA-N -1 0 178.191 0.990 50 0 in-vitro ACAARM O=C([O-])c1ccc(=O)n2c1CCC2 76603001 169357284 /nfs/dbraw/zinc/35/72/84/169357284.db2.gz CWEVPKZNWXMASF-UHFFFAOYSA-N -1 0 179.175 0.493 50 0 ACAARM O=C([O-])c1ccc(CO)o1 327584 169357318 /nfs/dbraw/zinc/35/73/18/169357318.db2.gz PCSKKIUURRTAEM-UHFFFAOYSA-N -1 0 142.110 0.470 50 0 endogenous,in-man ACAARM O=C([O-])c1ccc(-n2cncn2)cc1 158898 169357322 /nfs/dbraw/zinc/35/73/22/169357322.db2.gz FOMQQGKCPYKKHQ-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM O=C([O-])c1ccc(N2CC(O)C2)cc1 107136350 169357367 /nfs/dbraw/zinc/35/73/67/169357367.db2.gz ZWEOEGLNKJISEL-UHFFFAOYSA-N -1 0 193.202 0.566 50 0 ACAARM O=C([O-])c1cc[n+]([O-])cc1 406920 169357380 /nfs/dbraw/zinc/35/73/80/169357380.db2.gz QCWTWMJMLSKQCJ-UHFFFAOYSA-N -1 0 139.110 0.018 50 0 ACAARM O=C([O-])c1cc2n(n1)CCC[C@H]2O 96511744 169357395 /nfs/dbraw/zinc/35/73/95/169357395.db2.gz WVPKWLMGCQRJJZ-SSDOTTSWSA-N -1 0 182.179 0.409 50 0 ACAARM O=C([O-])c1ccc(=O)oc1 155430 169357417 /nfs/dbraw/zinc/35/74/17/169357417.db2.gz ORGPJDKNYMVLFL-UHFFFAOYSA-N -1 0 140.094 0.338 50 0 biogenic,in-vitro ACAARM O=C([O-])c1ccc(-n2cccn2)nc1 168240 169357422 /nfs/dbraw/zinc/35/74/22/169357422.db2.gz QWFKXYLAKWFQLF-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 ACAARM O=C([O-])c1ccc(C2CC2)[nH]c1=O 29753808 169357462 /nfs/dbraw/zinc/35/74/62/169357462.db2.gz PZTXDGOCNORAQY-UHFFFAOYSA-N -1 0 179.175 0.951 50 0 in-vitro ACAARM O=C([O-])c1cc[nH]c1 2570110 169357485 /nfs/dbraw/zinc/35/74/85/169357485.db2.gz DOYOPBSXEIZLRE-UHFFFAOYSA-N -1 0 111.100 0.713 50 0 in-vitro ACAARM O=C([O-])c1cc2ncccn2n1 31788 169357489 /nfs/dbraw/zinc/35/74/89/169357489.db2.gz DZPAOAZDQHZRGG-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM O=C([O-])c1cc2nc[nH]cc-2n1 82404729 169357497 /nfs/dbraw/zinc/35/74/97/169357497.db2.gz DRSPZIPMDQBSMG-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 in-vitro ACAARM O=C([O-])c1ccc(-n2cncn2)cn1 122753867 169357506 /nfs/dbraw/zinc/35/75/06/169357506.db2.gz ZOXXKUAVGLLRNF-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 in-vitro ACAARM O=C([O-])c1cc2n(n1)CCCN2 82852585 169357520 /nfs/dbraw/zinc/35/75/20/169357520.db2.gz JORLMYBWNUDYAT-UHFFFAOYSA-N -1 0 167.168 0.397 50 0 ACAARM O=C([O-])c1cc2n[nH]cc2cn1 80442959 169357524 /nfs/dbraw/zinc/35/75/24/169357524.db2.gz OAQMLQAXJBDDDJ-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 in-vitro ACAARM O=C([O-])c1cc2n(n1)CCOC2 49582149 169357528 /nfs/dbraw/zinc/35/75/28/169357528.db2.gz UDHQXLDAEVRNIZ-UHFFFAOYSA-N -1 0 168.152 0.112 50 0 in-vitro ACAARM O=C([O-])c1ccc(-n2ccnn2)cc1 82655701 169357563 /nfs/dbraw/zinc/35/75/63/169357563.db2.gz JTHKCLWGWCRWRN-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM O=C([O-])c1cc2cccnc2[nH]c1=O 4352650 169357566 /nfs/dbraw/zinc/35/75/66/169357566.db2.gz BFVQMOCETIVORP-UHFFFAOYSA-N -1 0 190.158 0.621 50 0 in-vitro ACAARM O=C([O-])c1ccc(CO)cc1 135484 169357570 /nfs/dbraw/zinc/35/75/70/169357570.db2.gz WWYFPDXEIFBNKE-UHFFFAOYSA-N -1 0 152.149 0.877 50 0 in-vitro ACAARM O=C([O-])c1ccc(=O)[nH]c1Cl 21982211 169357579 /nfs/dbraw/zinc/35/75/79/169357579.db2.gz BSCFFOOWFVZSSK-UHFFFAOYSA-N -1 0 173.555 0.727 50 0 in-vitro ACAARM O=C([O-])c1ccc(CO)nc1 34351000 169357580 /nfs/dbraw/zinc/35/75/80/169357580.db2.gz HJDYJONTIWRYOB-UHFFFAOYSA-N -1 0 153.137 0.272 50 0 in-vitro ACAARM O=C([O-])c1cc2n(n1)CCSC2 49582145 169357612 /nfs/dbraw/zinc/35/76/12/169357612.db2.gz BJUYJGVDNAZBDZ-UHFFFAOYSA-N -1 0 184.220 0.828 50 0 ACAARM O=C([O-])c1ccc(Cl)nn1 16124607 169357616 /nfs/dbraw/zinc/35/76/16/169357616.db2.gz HHGZQZULOHYEOH-UHFFFAOYSA-N -1 0 158.544 0.828 50 0 in-vitro ACAARM O=C([O-])c1ccc(-n2ccnc2)cn1 98180481 169357622 /nfs/dbraw/zinc/35/76/22/169357622.db2.gz XBYIGWROPNLDQM-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM O=C([O-])c1cc2n(n1)CCCCC2=O 91696058 169357638 /nfs/dbraw/zinc/35/76/38/169357638.db2.gz VKMIXLGLQJUAKF-UHFFFAOYSA-N -1 0 194.190 0.948 50 0 ACAARM O=C([O-])c1ccc(-n2cnnc2)nc1 12374857 169357639 /nfs/dbraw/zinc/35/76/39/169357639.db2.gz WYIKCPUHGCYKNZ-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 in-vitro ACAARM O=C([O-])c1cc2n(n1)CCCC2 32918415 169357647 /nfs/dbraw/zinc/35/76/47/169357647.db2.gz GWQKXBKREDPLAS-UHFFFAOYSA-N -1 0 166.180 0.918 50 0 in-vitro ACAARM O=C([O-])c1ccc(-n2cccn2)nn1 26459854 169357649 /nfs/dbraw/zinc/35/76/49/169357649.db2.gz ZQDVWBXWFGILJM-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 in-vitro ACAARM O=C([O-])c1cc[nH]n1 5324338 169357650 /nfs/dbraw/zinc/35/76/50/169357650.db2.gz KOPFEFZSAMLEHK-UHFFFAOYSA-N -1 0 112.088 0.108 50 0 in-vivo ACAARM O=C([O-])c1ccc(=O)n(CC2CC2)c1 43671910 169357659 /nfs/dbraw/zinc/35/76/59/169357659.db2.gz LTNQIHHZIHXCBJ-UHFFFAOYSA-N -1 0 193.202 0.957 50 0 ACAARM O=C([O-])c1cc2n(n1)CCCC2=O 67172844 169357725 /nfs/dbraw/zinc/35/77/25/169357725.db2.gz BTXPQDNIJCRMTQ-UHFFFAOYSA-N -1 0 180.163 0.558 50 0 in-vitro ACAARM O=C([O-])c1cc2c[nH]nc2cn1 95920068 169357742 /nfs/dbraw/zinc/35/77/42/169357742.db2.gz KDRUSLFGPDMCEH-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 in-vitro ACAARM O=C([O-])c1ccc(CCO)cc1 2390750 169357779 /nfs/dbraw/zinc/35/77/79/169357779.db2.gz FUWHCTSQIAULAK-UHFFFAOYSA-N -1 0 166.176 0.920 50 0 in-vitro ACAARM O=C([O-])c1ccc(N2CCCC2)nn1 11850589 169357793 /nfs/dbraw/zinc/35/77/93/169357793.db2.gz OISOFZDSWCBOQJ-UHFFFAOYSA-N -1 0 193.206 0.775 50 0 in-vitro ACAARM O=C([O-])c1cc2n(n1)CSC2 145399358 169357796 /nfs/dbraw/zinc/35/77/96/169357796.db2.gz JQUZEOOLVTXZMT-UHFFFAOYSA-N -1 0 170.193 0.786 50 0 ACAARM O=C([O-])c1cc[nH]c(=O)c1 1719850 169357797 /nfs/dbraw/zinc/35/77/97/169357797.db2.gz BXHCJLRTXPHUGH-UHFFFAOYSA-N -1 0 139.110 0.073 50 0 in-vitro ACAARM O=C([O-])c1ccc(-n2cnnc2)cc1 4343291 169357806 /nfs/dbraw/zinc/35/78/06/169357806.db2.gz QCNDLFQKKMPZKH-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM O=C([O-])c1ccc(=O)n(C2CC2)c1 55345714 169357834 /nfs/dbraw/zinc/35/78/34/169357834.db2.gz WTEIFYMIOHDHRC-UHFFFAOYSA-N -1 0 179.175 0.881 50 0 in-vitro ACAARM O=C([O-])c1ccc(-n2cnnn2)cc1 36461 169357882 /nfs/dbraw/zinc/35/78/82/169357882.db2.gz DNFUQGMGGZFYPL-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 in-vitro ACAARM O=C([O-])c1ccc(Cl)c(=O)[nH]1 82046699 169357892 /nfs/dbraw/zinc/35/78/92/169357892.db2.gz GJCDETCQSYSYFT-UHFFFAOYSA-N -1 0 173.555 0.727 50 0 ACAARM O=C([O-])c1cc2n(c1)CCOC2 83270149 169357896 /nfs/dbraw/zinc/35/78/96/169357896.db2.gz JTYWROGUKJFFTQ-UHFFFAOYSA-N -1 0 167.164 0.717 50 0 ACAARM O=C([O-])c1ccc(-n2ccnc2)nn1 16124610 169357910 /nfs/dbraw/zinc/35/79/10/169357910.db2.gz QEDHNJSBVURTND-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 ACAARM O=C([O-])c1cc2c[nH]cnc-2n1 35269905 169357932 /nfs/dbraw/zinc/35/79/32/169357932.db2.gz HHZKYTGSMOMGOQ-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 in-vitro ACAARM O=C([O-])c1cc2n(n1)CC1(CC1)CO2 90397389 169357937 /nfs/dbraw/zinc/35/79/37/169357937.db2.gz GVYLIIJZYZSGSP-UHFFFAOYSA-N -1 0 194.190 0.754 50 0 ACAARM O=C([O-])c1ccc(Cn2cncn2)o1 8048370 169357943 /nfs/dbraw/zinc/35/79/43/169357943.db2.gz XVLSHLTXQLXVJF-UHFFFAOYSA-N -1 0 193.162 0.618 50 0 ACAARM O=C([O-])c1ccc(=O)n2c1CCCC2 83278633 169357957 /nfs/dbraw/zinc/35/79/57/169357957.db2.gz UBJPDBFNXGZPCB-UHFFFAOYSA-N -1 0 193.202 0.883 50 0 ACAARM O=C([O-])c1cc2n(n1)CCCO2 45929014 169357961 /nfs/dbraw/zinc/35/79/61/169357961.db2.gz YFZDKAJETNSREY-UHFFFAOYSA-N -1 0 168.152 0.364 50 0 in-vitro ACAARM O=C([O-])c1cc2n(n1)CCC2 40435253 169357978 /nfs/dbraw/zinc/35/79/78/169357978.db2.gz CSOYACNIOQHFQZ-UHFFFAOYSA-N -1 0 152.153 0.528 50 0 in-vitro ACAARM O=C([O-])c1cc2nccn2cc1O 252509998 169357994 /nfs/dbraw/zinc/35/79/94/169357994.db2.gz YZRMVIVQNZBZFG-UHFFFAOYSA-N -1 0 178.147 0.738 50 0 ACAARM O=C([O-])c1ccc(CO)cn1 34078178 169358008 /nfs/dbraw/zinc/35/80/08/169358008.db2.gz JFOQWSKCLFWNSW-UHFFFAOYSA-N -1 0 153.137 0.272 50 0 in-vitro ACAARM O=C([O-])c1ccc2[nH][nH]c(=O)c2c1 100090998 169358265 /nfs/dbraw/zinc/35/82/65/169358265.db2.gz JAPGBCYHMJSRNG-UHFFFAOYSA-N -1 0 178.147 0.967 50 0 in-vitro ACAARM O=C([O-])c1ccc2[nH]c(=O)[nH]c2c1 5582901 169358287 /nfs/dbraw/zinc/35/82/87/169358287.db2.gz YIGYJEWJHOCKSR-UHFFFAOYSA-N -1 0 178.147 0.554 50 0 ACAARM O=C([O-])c1ccc(O)c(CO)c1 34288727 169358289 /nfs/dbraw/zinc/35/82/89/169358289.db2.gz QZCIFUSRAPIQJN-UHFFFAOYSA-N -1 0 168.148 0.583 50 0 ACAARM O=C([O-])c1ccc2n[nH]nc2n1 40541297 169358291 /nfs/dbraw/zinc/35/82/91/169358291.db2.gz MSDSHMASSBUWGM-UHFFFAOYSA-N -1 0 164.124 0.051 50 0 in-vitro ACAARM O=C([O-])c1ccc(=O)[nH]c1 8576188 169358310 /nfs/dbraw/zinc/35/83/10/169358310.db2.gz BLHCMGRVFXRYRN-UHFFFAOYSA-N -1 0 139.110 0.485 50 0 endogenous,in-man ACAARM O=C([O-])c1ccc2n[nH]nc2c1 19702063 169358340 /nfs/dbraw/zinc/35/83/40/169358340.db2.gz GUOVBFFLXKJFEE-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 in-vitro ACAARM O=C([O-])c1ccc(OCCO)cc1O 2512489 169358344 /nfs/dbraw/zinc/35/83/44/169358344.db2.gz INEIMLMPQGJCGK-UHFFFAOYSA-N -1 0 198.174 0.462 50 0 in-vitro ACAARM O=C([O-])c1ccc(OC2COC2)cn1 85652911 169358377 /nfs/dbraw/zinc/35/83/77/169358377.db2.gz CNFWMQCBZFVFJW-UHFFFAOYSA-N -1 0 195.174 0.557 50 0 ACAARM O=C([O-])c1ccc2[nH]c(CO)nc2c1 5687382 169358389 /nfs/dbraw/zinc/35/83/89/169358389.db2.gz LIBZUTVUUNNXNP-UHFFFAOYSA-N -1 0 192.174 0.753 50 0 in-vitro ACAARM O=C([O-])c1ccc2[nH]c(=O)cnc2c1 16768263 169358411 /nfs/dbraw/zinc/35/84/11/169358411.db2.gz ZJPCUQHSLWJVOS-UHFFFAOYSA-N -1 0 190.158 0.621 50 0 ACAARM O=C([O-])c1ccc(NCCO)cc1 1644636 169358420 /nfs/dbraw/zinc/35/84/20/169358420.db2.gz ANBRVKSPNGDISV-UHFFFAOYSA-N -1 0 181.191 0.789 50 0 in-vitro ACAARM O=C([O-])c1ccc2c(=O)[nH]ncc2c1 34164143 169358429 /nfs/dbraw/zinc/35/84/29/169358429.db2.gz FBBOTOGKAFEBQT-UHFFFAOYSA-N -1 0 190.158 0.621 50 0 ACAARM O=C([O-])c1ccc2c(=O)[nH]ccc2n1 113586245 169358430 /nfs/dbraw/zinc/35/84/30/169358430.db2.gz LHEFMWJEBKLQGN-UHFFFAOYSA-N -1 0 190.158 0.621 50 0 in-vitro ACAARM O=C([O-])c1ccc(O)cn1 334926 169358435 /nfs/dbraw/zinc/35/84/35/169358435.db2.gz CGRRUFNHHQCLDZ-UHFFFAOYSA-N -1 0 139.110 0.485 50 0 in-vitro ACAARM O=C([O-])c1ccc2[nH]c(=O)oc2c1 1652425 169358441 /nfs/dbraw/zinc/35/84/41/169358441.db2.gz BZRKWTCIDCRBMY-UHFFFAOYSA-N -1 0 179.131 0.819 50 0 in-vitro ACAARM O=C([O-])c1ccc2c(=O)[nH][nH]c2c1 67341844 169358465 /nfs/dbraw/zinc/35/84/65/169358465.db2.gz QASUNHBHNOVFQK-UHFFFAOYSA-N -1 0 178.147 0.967 50 0 ACAARM O=C([O-])c1ccc(O)cc(=O)c1O 2519662 169358469 /nfs/dbraw/zinc/35/84/69/169358469.db2.gz NDRZHADSYYGHMP-UHFFFAOYSA-N -1 0 182.131 0.156 50 0 ACAARM O=C([O-])c1ccc2c(=O)[nH]cnc2c1 6161244 169358473 /nfs/dbraw/zinc/35/84/73/169358473.db2.gz ICASWNVSUDFGRH-UHFFFAOYSA-N -1 0 190.158 0.621 50 0 in-vitro ACAARM O=C([O-])c1ccc(O)cc1O 388544 169358490 /nfs/dbraw/zinc/35/84/90/169358490.db2.gz UIAFKZKHHVMJGS-UHFFFAOYSA-N -1 0 154.121 0.796 50 0 endogenous,in-man ACAARM O=C([O-])c1ccc(OCCO)cc1 2163684 169358511 /nfs/dbraw/zinc/35/85/11/169358511.db2.gz QLIQIXIBZLTPGQ-UHFFFAOYSA-N -1 0 182.175 0.756 50 0 in-vitro ACAARM O=C([O-])c1cccc2c1C(=O)NC2 40834475 169358567 /nfs/dbraw/zinc/35/85/67/169358567.db2.gz SONYZPKBPBFLSS-UHFFFAOYSA-N -1 0 177.159 0.628 50 0 in-vitro ACAARM O=C([O-])c1cccc2c1C(=O)N=C2 85343534 169358574 /nfs/dbraw/zinc/35/85/74/169358574.db2.gz BOEBJQHKMLYNKS-UHFFFAOYSA-N -1 0 175.143 0.958 50 0 ACAARM O=C([O-])c1cccc2[nH]c(CO)nc12 62137036 169358581 /nfs/dbraw/zinc/35/85/81/169358581.db2.gz IQYNRXPBINTKQD-UHFFFAOYSA-N -1 0 192.174 0.753 50 0 ACAARM O=C([O-])c1cccc2c1CNC2=O 82046865 169358594 /nfs/dbraw/zinc/35/85/94/169358594.db2.gz QDZWVSYHCSDGDX-UHFFFAOYSA-N -1 0 177.159 0.628 50 0 in-vitro ACAARM O=C([O-])c1cccc2[nH]c(=O)[nH]c12 20417368 169358601 /nfs/dbraw/zinc/35/86/01/169358601.db2.gz NEGPAVSXSLHMAR-UHFFFAOYSA-N 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169358833 /nfs/dbraw/zinc/35/88/33/169358833.db2.gz UHQJCKKSQSGDJM-UHFFFAOYSA-N -1 0 181.191 0.789 50 0 ACAARM O=C([O-])c1ccnc2c[nH]nc12 206023637 169358987 /nfs/dbraw/zinc/35/89/87/169358987.db2.gz HVSPPWYGWIPSMX-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 in-vitro ACAARM O=C([O-])c1cn(CC2CC2)nn1 50213429 169358992 /nfs/dbraw/zinc/35/89/92/169358992.db2.gz LGECTKJDPJOBJJ-UHFFFAOYSA-N -1 0 167.168 0.386 50 0 ACAARM O=C([O-])c1cn(C[C@H]2CCOC2)nn1 50213460 169358999 /nfs/dbraw/zinc/35/89/99/169358999.db2.gz XYHRNKMEKLECCT-ZCFIWIBFSA-N -1 0 197.194 0.013 50 0 ACAARM O=C([O-])c1cnc2n(c1=O)CCS2 2159658 169359020 /nfs/dbraw/zinc/35/90/20/169359020.db2.gz LNTBEMJFYFIVCQ-UHFFFAOYSA-N -1 0 198.203 0.047 50 0 in-vitro ACAARM O=C([O-])c1cn2c(n1)SCC2 5941985 169359051 /nfs/dbraw/zinc/35/90/51/169359051.db2.gz VFWWRDRRCANUPD-UHFFFAOYSA-N -1 0 170.193 0.687 50 0 ACAARM O=C([O-])c1cnc2c(c1)CC[NH2+]C2 82397919 169359064 /nfs/dbraw/zinc/35/90/64/169359064.db2.gz PZQYTPXLZNUYFF-UHFFFAOYSA-N -1 0 178.191 0.426 50 0 ACAARM O=C([O-])c1ccno1 2530966 169359097 /nfs/dbraw/zinc/35/90/97/169359097.db2.gz MIIQJAUWHSUTIT-UHFFFAOYSA-N -1 0 113.072 0.373 50 0 in-vitro ACAARM O=C([O-])c1cn2occc2n1 16124660 169359151 /nfs/dbraw/zinc/35/91/51/169359151.db2.gz YTZBOHHWLAORTL-UHFFFAOYSA-N -1 0 152.109 0.626 50 0 ACAARM O=C([O-])c1cn2ccncc2n1 26250952 169359173 /nfs/dbraw/zinc/35/91/73/169359173.db2.gz KVRLBPBHYUWTAR-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM O=C([O-])c1cnc(Cl)nc1 20357817 169359208 /nfs/dbraw/zinc/35/92/08/169359208.db2.gz DUCXUPKLVVSJKA-UHFFFAOYSA-N -1 0 158.544 0.828 50 0 in-vitro ACAARM O=C([O-])c1c[nH]c2ccnn2c1=O 100311664 169359214 /nfs/dbraw/zinc/35/92/14/169359214.db2.gz QCBDQSUYSJDQDI-UHFFFAOYSA-N -1 0 179.135 0.133 50 0 ACAARM O=C([O-])c1cnc(F)cn1 137877734 169359221 /nfs/dbraw/zinc/35/92/21/169359221.db2.gz PVJHQFMTUXTQNZ-UHFFFAOYSA-N -1 0 142.089 0.314 50 0 ACAARM O=C([O-])c1cnc2ccnn2c1 44682175 169359229 /nfs/dbraw/zinc/35/92/29/169359229.db2.gz GDASVOXREDJRGF-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM O=C([O-])c1ccns1 4344245 169359275 /nfs/dbraw/zinc/35/92/75/169359275.db2.gz GGYXPOOZYZHPLB-UHFFFAOYSA-N -1 0 129.140 0.841 50 0 in-vitro ACAARM O=C([O-])c1ccnn1C1CC1 75852172 169359283 /nfs/dbraw/zinc/35/92/83/169359283.db2.gz CUAWMPGXOJKBBM-UHFFFAOYSA-N -1 0 152.153 0.916 50 0 ACAARM O=C([O-])c1cnc2ncccc2n1 16124652 169359321 /nfs/dbraw/zinc/35/93/21/169359321.db2.gz MTLXFMCARORZEF-UHFFFAOYSA-N -1 0 175.147 0.723 50 0 in-vitro ACAARM O=C([O-])c1cn(CC(F)(F)F)nn1 50213552 169359328 /nfs/dbraw/zinc/35/93/28/169359328.db2.gz ZONMHTNINSNEGZ-UHFFFAOYSA-N -1 0 195.100 0.539 50 0 ACAARM O=C([O-])c1ccnn1CCF 83823373 169359375 /nfs/dbraw/zinc/35/93/75/169359375.db2.gz KIZCLGNKVFCIEC-UHFFFAOYSA-N -1 0 158.132 0.551 50 0 ACAARM O=C([O-])c1ccncn1 81626 169359380 /nfs/dbraw/zinc/35/93/80/169359380.db2.gz YPOXGDJGKBXRFP-UHFFFAOYSA-N -1 0 124.099 0.175 50 0 in-vitro ACAARM O=C([O-])c1cnc2c(c1)C[NH2+]C2 82404385 169359382 /nfs/dbraw/zinc/35/93/82/169359382.db2.gz GWTAOMJVQLTSFN-UHFFFAOYSA-N -1 0 164.164 0.383 50 0 ACAARM O=C([O-])c1ccncc1F 1595320 169359426 /nfs/dbraw/zinc/35/94/26/169359426.db2.gz POLXLLIQWDBJMD-UHFFFAOYSA-N -1 0 141.101 0.919 50 0 in-vitro ACAARM O=C([O-])c1cn(-c2cnccn2)cn1 59999809 169359431 /nfs/dbraw/zinc/35/94/31/169359431.db2.gz DRSIJWOLJLFVOR-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 ACAARM O=C([O-])c1cnc(OCF)cn1 114983926 169359448 /nfs/dbraw/zinc/35/94/48/169359448.db2.gz KPFYGFCSLSIHRS-UHFFFAOYSA-N -1 0 172.115 0.481 50 0 ACAARM O=C([O-])c1ccon1 13483535 169359475 /nfs/dbraw/zinc/35/94/75/169359475.db2.gz UXYRXGFUANQKTA-UHFFFAOYSA-N -1 0 113.072 0.373 50 0 in-vitro ACAARM O=C([O-])c1cn2c(n1)COCC2 82403948 169359477 /nfs/dbraw/zinc/35/94/77/169359477.db2.gz AKLIKQZFTQWSCR-UHFFFAOYSA-N -1 0 168.152 0.112 50 0 ACAARM O=C([O-])c1cn2ncccc2n1 16124657 169359485 /nfs/dbraw/zinc/35/94/85/169359485.db2.gz ONVUCPOYNIOJFY-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM O=C([O-])c1cnc(=O)n(C2CCC2)c1 98214161 169359498 /nfs/dbraw/zinc/35/94/98/169359498.db2.gz NZGNPMHFQPZALV-UHFFFAOYSA-N -1 0 194.190 0.667 50 0 ACAARM O=C([O-])c1cnc2[nH]cnc2c1 12955779 169359500 /nfs/dbraw/zinc/35/95/00/169359500.db2.gz ZOESYPWVCKOZBH-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 ACAARM O=C([O-])c1cnc(OCC2CC2)cn1 70582549 169359507 /nfs/dbraw/zinc/35/95/07/169359507.db2.gz UTKCEOFCDHLKRM-UHFFFAOYSA-N -1 0 194.190 0.964 50 0 in-vitro ACAARM O=C([O-])c1ccnc2n[nH]nc12 40541295 169359508 /nfs/dbraw/zinc/35/95/08/169359508.db2.gz OVFABHMPDLUKDL-UHFFFAOYSA-N -1 0 164.124 0.051 50 0 in-vitro ACAARM O=C([O-])c1ccn[nH]c1=S 87616406 169359509 /nfs/dbraw/zinc/35/95/09/169359509.db2.gz SBTBYVCXHFRSMI-UHFFFAOYSA-N -1 0 156.166 0.464 50 0 ACAARM O=C([O-])c1ccncc1O 334931 169359515 /nfs/dbraw/zinc/35/95/15/169359515.db2.gz JEHGATQUCUYHJL-UHFFFAOYSA-N -1 0 139.110 0.485 50 0 biogenic,in-vitro ACAARM O=C([O-])c1cn(C[C@@H]2CCOC2)nn1 50213459 169359526 /nfs/dbraw/zinc/35/95/26/169359526.db2.gz XYHRNKMEKLECCT-LURJTMIESA-N -1 0 197.194 0.013 50 0 ACAARM O=C([O-])c1cnc2c[nH]nc2c1 84308543 169359533 /nfs/dbraw/zinc/35/95/33/169359533.db2.gz VATYKCRPUNUKSE-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 in-vitro ACAARM O=C([O-])c1c[nH]c(=O)c(F)c1 72232965 169359543 /nfs/dbraw/zinc/35/95/43/169359543.db2.gz IEXXBKVOINSOFC-UHFFFAOYSA-N -1 0 157.100 0.625 50 0 ACAARM O=C([O-])c1cn[nH]c1 2167062 169359550 /nfs/dbraw/zinc/35/95/50/169359550.db2.gz IMBBXSASDSZJSX-UHFFFAOYSA-N -1 0 112.088 0.108 50 0 world ACAARM O=C([O-])c1cnc2nccn2c1 82404718 169359551 /nfs/dbraw/zinc/35/95/51/169359551.db2.gz IRCKAWIBTUJQID-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM O=C([O-])c1cn(-c2ccccn2)cn1 59999801 169359557 /nfs/dbraw/zinc/35/95/57/169359557.db2.gz ZRDNOJXKFRTFKF-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 ACAARM O=C([O-])c1cn2cccnc2n1 1402305 169359558 /nfs/dbraw/zinc/35/95/58/169359558.db2.gz GHGDMYPURSIGNB-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM O=C([O-])c1cnc2nccnc2c1 16124646 169359559 /nfs/dbraw/zinc/35/95/59/169359559.db2.gz SMPGSEFDPLFZJS-UHFFFAOYSA-N -1 0 175.147 0.723 50 0 in-vitro ACAARM O=C([O-])c1cnc2sccn2c1=O 49553715 169359564 /nfs/dbraw/zinc/35/95/64/169359564.db2.gz FDGPDTWORUVKQX-UHFFFAOYSA-N -1 0 196.187 0.454 50 0 in-vitro ACAARM O=C([O-])c1ccoc1 158556 169359565 /nfs/dbraw/zinc/35/95/65/169359565.db2.gz IHCCAYCGZOLTEU-UHFFFAOYSA-N -1 0 112.084 0.978 50 0 endogenous,in-man ACAARM O=C([O-])c1cn(-c2ccccc2)nn1 127683 169359569 /nfs/dbraw/zinc/35/95/69/169359569.db2.gz IVDBIFHDJPMBFG-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 ACAARM O=C([O-])c1cnc2c(c1)NCC2 74340722 169359579 /nfs/dbraw/zinc/35/95/79/169359579.db2.gz LDGIHWPCSCAONO-UHFFFAOYSA-N -1 0 164.164 0.748 50 0 ACAARM O=C([O-])c1ccnn1CC(F)F 70707888 169359582 /nfs/dbraw/zinc/35/95/82/169359582.db2.gz KCLCELLKUDRQFF-UHFFFAOYSA-N -1 0 176.122 0.846 50 0 in-vitro ACAARM O=C([O-])c1ccncc1 158593 169359592 /nfs/dbraw/zinc/35/95/92/169359592.db2.gz TWBYWOBDOCUKOW-UHFFFAOYSA-N -1 0 123.111 0.780 50 0 biogenic,world ACAARM O=C([O-])c1cnc2c(c1)CCOC2 82397391 169359620 /nfs/dbraw/zinc/35/96/20/169359620.db2.gz BAQDKPQTVHVUNL-UHFFFAOYSA-N -1 0 179.175 0.853 50 0 ACAARM O=C([O-])c1cn([C@@H]2CCC[C@H]2O)nn1 50213435 169359625 /nfs/dbraw/zinc/35/96/25/169359625.db2.gz MNPYANWHSJEFHD-RNFRBKRXSA-N -1 0 197.194 0.062 50 0 ACAARM O=C([O-])c1ccsn1 12958089 169359636 /nfs/dbraw/zinc/35/96/36/169359636.db2.gz BMPVWNJQCJQBFW-UHFFFAOYSA-N -1 0 129.140 0.841 50 0 in-vitro ACAARM O=C([O-])c1cn(-c2cc[nH+]cc2)cn1 70996442 169359638 /nfs/dbraw/zinc/35/96/38/169359638.db2.gz YUQUHLGASAIJLK-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 ACAARM O=C([O-])c1ccnc2c1OCCO2 66054243 169359649 /nfs/dbraw/zinc/35/96/49/169359649.db2.gz YUYPCIREYQUIAA-UHFFFAOYSA-N -1 0 181.147 0.551 50 0 in-vitro ACAARM O=C([O-])c1ccnnc1Cl 64033543 169359650 /nfs/dbraw/zinc/35/96/50/169359650.db2.gz DIIPMDIMBLOAHA-UHFFFAOYSA-N -1 0 158.544 0.828 50 0 ACAARM O=C([O-])c1ccnn1C(F)F 4294602 169359659 /nfs/dbraw/zinc/35/96/59/169359659.db2.gz QDABFWOLGXWIIX-UHFFFAOYSA-N -1 0 162.095 0.976 50 0 in-vitro ACAARM O=C([O-])c1cnc2c(c1)COCC2 82397403 169359674 /nfs/dbraw/zinc/35/96/74/169359674.db2.gz NWYZMECKWMSCHF-UHFFFAOYSA-N -1 0 179.175 0.853 50 0 ACAARM O=C([O-])c1cnc2cnccn12 82404739 169359695 /nfs/dbraw/zinc/35/96/95/169359695.db2.gz FXBLRUPBVBHCTR-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 ACAARM O=C([O-])c1cn(C[C@@H]2CCCO2)nn1 50213536 169359758 /nfs/dbraw/zinc/35/97/58/169359758.db2.gz AJAXVPMCOPZDFD-LURJTMIESA-N -1 0 197.194 0.155 50 0 ACAARM O=C([O-])c1cn(-c2ncccn2)cn1 45949425 169359764 /nfs/dbraw/zinc/35/97/64/169359764.db2.gz VFHAZSBLHLXOEB-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 ACAARM O=C([O-])c1cnc2cccnn12 67425262 169359766 /nfs/dbraw/zinc/35/97/66/169359766.db2.gz SGRMUAZFOWNSGE-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM O=C([O-])c1cnc2ncccn12 20440584 169359768 /nfs/dbraw/zinc/35/97/68/169359768.db2.gz HZXJBCVANGLSGC-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM O=C([O-])c1cnc(N2CCCC2)nc1 6769676 169359789 /nfs/dbraw/zinc/35/97/89/169359789.db2.gz BARCKZNRVNLERF-UHFFFAOYSA-N -1 0 193.206 0.775 50 0 in-vitro ACAARM O=C([O-])c1cn2ccnc2cn1 95936143 169359790 /nfs/dbraw/zinc/35/97/90/169359790.db2.gz WKXHAUMBJWTEHH-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM O=C([O-])c1cnc(-n2cccn2)cn1 70582511 169359792 /nfs/dbraw/zinc/35/97/92/169359792.db2.gz JGHABWDDTUCPLW-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 in-vitro ACAARM O=C([O-])c1cnc(Cl)cn1 6524495 169359803 /nfs/dbraw/zinc/35/98/03/169359803.db2.gz FXJOTWLLDJYKAG-UHFFFAOYSA-N -1 0 158.544 0.828 50 0 in-vitro ACAARM O=C([O-])c1cnc(OCC2CC2)nc1 98214164 169359805 /nfs/dbraw/zinc/35/98/05/169359805.db2.gz RBSBLDIOMWZIPH-UHFFFAOYSA-N -1 0 194.190 0.964 50 0 ACAARM O=C([O-])c1cn(-c2cccnc2)nn1 29127657 169359818 /nfs/dbraw/zinc/35/98/18/169359818.db2.gz CFLQPPVBAQNLTQ-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 in-vitro ACAARM O=C([O-])c1cn(C[C@H]2CCCO2)nn1 50213537 169359830 /nfs/dbraw/zinc/35/98/30/169359830.db2.gz AJAXVPMCOPZDFD-ZCFIWIBFSA-N -1 0 197.194 0.155 50 0 ACAARM O=C([O-])c1ccnn1CC1CC1 80051031 169359832 /nfs/dbraw/zinc/35/98/32/169359832.db2.gz VRQLNWZTZICXMQ-UHFFFAOYSA-N -1 0 166.180 0.991 50 0 in-vitro ACAARM O=C([O-])c1cnc2c(c1)OCCO2 66054340 169359852 /nfs/dbraw/zinc/35/98/52/169359852.db2.gz GJMRZEFOMRCYBI-UHFFFAOYSA-N -1 0 181.147 0.551 50 0 in-vitro ACAARM O=C([O-])c1ccnc2ccnn12 82404713 169359861 /nfs/dbraw/zinc/35/98/61/169359861.db2.gz RYOMVTAAOLUSFF-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 ACAARM O=C([O-])c1cnc2n[nH]cc2c1 35569579 169359898 /nfs/dbraw/zinc/35/98/98/169359898.db2.gz DRCBQOFOFJGWGA-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 ACAARM O=C([O-])c1cn(C2CCOCC2)nn1 68958191 169359910 /nfs/dbraw/zinc/35/99/10/169359910.db2.gz MPYZRKCEEZCDNY-UHFFFAOYSA-N -1 0 197.194 0.328 50 0 in-vitro ACAARM O=C([O-])c1cnc2n[nH]nc2c1 60227832 169359933 /nfs/dbraw/zinc/35/99/33/169359933.db2.gz IJBVKVNHXPWGMO-UHFFFAOYSA-N -1 0 164.124 0.051 50 0 ACAARM O=C([O-])c1cnc2ccccn2c1=O 873714 169359949 /nfs/dbraw/zinc/35/99/49/169359949.db2.gz YGHFAYBPBVHKHY-UHFFFAOYSA-N -1 0 190.158 0.393 50 0 in-vitro ACAARM O=C([O-])c1cn(C2CC2)nn1 71654885 169359960 /nfs/dbraw/zinc/35/99/60/169359960.db2.gz HBRVWQZNYJKJEF-UHFFFAOYSA-N -1 0 153.141 0.311 50 0 in-vitro ACAARM O=C([O-])c1ccnnc1 154089 169359974 /nfs/dbraw/zinc/35/99/74/169359974.db2.gz JUSIWJONLKBPDU-UHFFFAOYSA-N -1 0 124.099 0.175 50 0 in-vitro ACAARM O=C([O-])c1cnc(=O)n(CC2CC2)c1 85652943 169359982 /nfs/dbraw/zinc/35/99/82/169359982.db2.gz XEYUQJWDFGBKHO-UHFFFAOYSA-N -1 0 194.190 0.352 50 0 ACAARM O=C([O-])c1ccnc2nccnc12 11919331 169360013 /nfs/dbraw/zinc/36/00/13/169360013.db2.gz ITEIFSLULHWCCL-UHFFFAOYSA-N -1 0 175.147 0.723 50 0 ACAARM O=C([O-])c1cnn2cc[nH]c12 20439452 169360106 /nfs/dbraw/zinc/36/01/06/169360106.db2.gz GQKCAIUNSIWMFC-UHFFFAOYSA-N -1 0 151.125 0.361 50 0 ACAARM O=C([O-])c1cnn2ncccc12 34108365 169360108 /nfs/dbraw/zinc/36/01/08/169360108.db2.gz ZYPYCOBBCUKALX-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM O=C([O-])c1csc(=O)[nH]1 77254078 169360116 /nfs/dbraw/zinc/36/01/16/169360116.db2.gz OPOCUNROALQOCC-UHFFFAOYSA-N -1 0 145.139 0.135 50 0 in-vitro ACAARM O=C([O-])c1cnn2c1NCC2 39066328 169360127 /nfs/dbraw/zinc/36/01/27/169360127.db2.gz IBVUUXDFPPZZIP-UHFFFAOYSA-N -1 0 153.141 0.007 50 0 ACAARM O=C([O-])c1cnn2c1CSC2 145397692 169360132 /nfs/dbraw/zinc/36/01/32/169360132.db2.gz ADPLJMZMWRFKFS-UHFFFAOYSA-N -1 0 170.193 0.786 50 0 ACAARM O=C([O-])c1cncc(OC2COC2)c1 98214166 169360202 /nfs/dbraw/zinc/36/02/02/169360202.db2.gz DOMTVKLWSCSYBR-UHFFFAOYSA-N -1 0 195.174 0.557 50 0 ACAARM O=C([O-])c1cnn(C(F)F)c1 26510664 169360211 /nfs/dbraw/zinc/36/02/11/169360211.db2.gz IULWOQYXUCMXJG-UHFFFAOYSA-N -1 0 162.095 0.976 50 0 ACAARM O=C([O-])c1cnn(-c2cnccn2)c1 43299386 169360220 /nfs/dbraw/zinc/36/02/20/169360220.db2.gz BHIYLFKPRJUWOG-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 ACAARM O=C([O-])c1cnnc(Cl)c1 71789995 169360231 /nfs/dbraw/zinc/36/02/31/169360231.db2.gz GYRNORMCWYVKCT-UHFFFAOYSA-N -1 0 158.544 0.828 50 0 in-vitro ACAARM O=C([O-])c1c[nH]cn1 4720641 169360238 /nfs/dbraw/zinc/36/02/38/169360238.db2.gz NKWCGTOZTHZDHB-UHFFFAOYSA-N -1 0 112.088 0.108 50 0 in-vitro ACAARM O=C([O-])c1coc(CO)c1 14490206 169360260 /nfs/dbraw/zinc/36/02/60/169360260.db2.gz ZEACFIAQNKKVPN-UHFFFAOYSA-N -1 0 142.110 0.470 50 0 ACAARM O=C([O-])c1cncn1C1CCOCC1 84304940 169360264 /nfs/dbraw/zinc/36/02/64/169360264.db2.gz JUONTOOPVYWEAI-UHFFFAOYSA-N -1 0 196.206 0.933 50 0 ACAARM O=C([O-])c1cnn2c1OCCC2 45930306 169360268 /nfs/dbraw/zinc/36/02/68/169360268.db2.gz LARVLEBTOMBFRH-UHFFFAOYSA-N -1 0 168.152 0.364 50 0 in-vitro ACAARM O=C([O-])c1cnnn1-c1ccccc1 1038967 169360280 /nfs/dbraw/zinc/36/02/80/169360280.db2.gz WGNBQRMKJSODLB-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM O=C([O-])c1cnn2c1OCC1(CC1)C2 90397416 169360291 /nfs/dbraw/zinc/36/02/91/169360291.db2.gz BNMHQGOFOQJFFK-UHFFFAOYSA-N -1 0 194.190 0.754 50 0 ACAARM O=C([O-])c1cnco1 49632635 169360317 /nfs/dbraw/zinc/36/03/17/169360317.db2.gz QCGMEWVZBGQOFN-UHFFFAOYSA-N -1 0 113.072 0.373 50 0 in-vitro ACAARM O=C([O-])c1cncc2[nH]cnc12 89203346 169360323 /nfs/dbraw/zinc/36/03/23/169360323.db2.gz RMQNAJSTWKWBBU-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 ACAARM O=C([O-])c1cncc(F)c1 2244270 169360346 /nfs/dbraw/zinc/36/03/46/169360346.db2.gz BXZSBDDOYIWMGC-UHFFFAOYSA-N -1 0 141.101 0.919 50 0 in-vitro ACAARM O=C([O-])c1cncn1-c1cccnc1 39320527 169360361 /nfs/dbraw/zinc/36/03/61/169360361.db2.gz ZONSYRFPEDOCPL-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 ACAARM O=C([O-])c1cscn1 1494948 169360371 /nfs/dbraw/zinc/36/03/71/169360371.db2.gz HMVYYTRDXNKRBQ-UHFFFAOYSA-N -1 0 129.140 0.841 50 0 in-vivo ACAARM O=C([O-])c1cnccc1F 2599080 169360395 /nfs/dbraw/zinc/36/03/95/169360395.db2.gz UBIVUIKWHBNGFG-UHFFFAOYSA-N -1 0 141.101 0.919 50 0 ACAARM O=C([O-])c1cnn2c1CCC2 40435252 169360415 /nfs/dbraw/zinc/36/04/15/169360415.db2.gz CCRGDNIETIHGAG-UHFFFAOYSA-N -1 0 152.153 0.528 50 0 in-vitro ACAARM O=C([O-])c1cnns1 5426002 169360425 /nfs/dbraw/zinc/36/04/25/169360425.db2.gz BXCZJWHJYRELHY-UHFFFAOYSA-N -1 0 130.128 0.236 50 0 ACAARM O=C([O-])c1cnn(CC2CC2)c1 68954930 169360445 /nfs/dbraw/zinc/36/04/45/169360445.db2.gz CBBXSDWRLKFMCW-UHFFFAOYSA-N -1 0 166.180 0.991 50 0 in-vitro ACAARM O=C([O-])c1cnn2c1NCCC2 19408087 169360447 /nfs/dbraw/zinc/36/04/47/169360447.db2.gz VBRSOOMRMSCZFC-UHFFFAOYSA-N -1 0 167.168 0.397 50 0 ACAARM O=C([O-])c1cnccn1 1081066 169360448 /nfs/dbraw/zinc/36/04/48/169360448.db2.gz NIPZZXUFJPQHNH-UHFFFAOYSA-N -1 0 124.099 0.175 50 0 metabolite,world ACAARM O=C([O-])c1cnsn1 1270256 169360449 /nfs/dbraw/zinc/36/04/49/169360449.db2.gz GFTBMBHVZZFGCK-UHFFFAOYSA-N -1 0 130.128 0.236 50 0 ACAARM O=C([O-])c1cnn(-c2ccccc2)n1 234687 169360459 /nfs/dbraw/zinc/36/04/59/169360459.db2.gz MXZFAZWAEXCZTR-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM O=C([O-])c1cnn(-c2ccccn2)c1 6658061 169360466 /nfs/dbraw/zinc/36/04/66/169360466.db2.gz KQBNORAXWCYKIR-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM O=C([O-])c1cnn(CCF)c1 87776011 169360471 /nfs/dbraw/zinc/36/04/71/169360471.db2.gz BDCXXWQWUCDYSQ-UHFFFAOYSA-N -1 0 158.132 0.551 50 0 in-vitro ACAARM O=C([O-])c1cncnc1 1494997 169360485 /nfs/dbraw/zinc/36/04/85/169360485.db2.gz IIVUJUOJERNGQX-UHFFFAOYSA-N -1 0 124.099 0.175 50 0 in-vitro ACAARM O=C([O-])c1cnn2cccnc12 2288131 169360486 /nfs/dbraw/zinc/36/04/86/169360486.db2.gz HNYVPKNVKSTVJO-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM O=C([O-])c1cnn2ccc(=O)[nH]c12 91366463 169360491 /nfs/dbraw/zinc/36/04/91/169360491.db2.gz BUPOQCSUQCCPAW-UHFFFAOYSA-N -1 0 179.135 0.133 50 0 ACAARM O=C([O-])c1csc(-c2nc[nH]n2)n1 36895564 169360493 /nfs/dbraw/zinc/36/04/93/169360493.db2.gz RFGCNIVMVSWMJG-UHFFFAOYSA-N -1 0 196.191 0.626 50 0 in-vitro ACAARM O=C([O-])c1cncs1 2586002 169360506 /nfs/dbraw/zinc/36/05/06/169360506.db2.gz YZVFSQQHQPPKNX-UHFFFAOYSA-N -1 0 129.140 0.841 50 0 in-vitro ACAARM O=C([O-])c1cnn(CC(F)F)c1 12395172 169360537 /nfs/dbraw/zinc/36/05/37/169360537.db2.gz MJXAOXMNTADKJZ-UHFFFAOYSA-N -1 0 176.122 0.846 50 0 ACAARM O=C([O-])c1cnn(-c2cccnc2)c1 68590445 169360546 /nfs/dbraw/zinc/36/05/46/169360546.db2.gz MEKNAPSWZLHSTM-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM O=C([O-])c1csc2[nH]cnc(=O)c12 36226172 169360564 /nfs/dbraw/zinc/36/05/64/169360564.db2.gz OJNWNTNUJCAOSU-UHFFFAOYSA-N -1 0 196.187 0.683 50 0 in-vitro ACAARM O=C([O-])c1cnn(CCO)c1C1CC1 20549138 169360566 /nfs/dbraw/zinc/36/05/66/169360566.db2.gz SOIRIDQPHKUNDS-UHFFFAOYSA-N -1 0 196.206 0.451 50 0 ACAARM O=C([O-])c1csnn1 967389 169360602 /nfs/dbraw/zinc/36/06/02/169360602.db2.gz HJZYBDPHAHGHAZ-UHFFFAOYSA-N -1 0 130.128 0.236 50 0 in-vitro ACAARM O=C([O-])c1cncc(N2CCCC2)n1 2559868 169360618 /nfs/dbraw/zinc/36/06/18/169360618.db2.gz FWCGWRFACFLWNM-UHFFFAOYSA-N -1 0 193.206 0.775 50 0 in-vitro ACAARM O=C([O-])c1cnn2c1CCCC2 40435254 169360654 /nfs/dbraw/zinc/36/06/54/169360654.db2.gz VOAKNFVZEGNOKV-UHFFFAOYSA-N -1 0 166.180 0.918 50 0 in-vitro ACAARM O=C([O-])c1csc(CO)n1 39063361 169360658 /nfs/dbraw/zinc/36/06/58/169360658.db2.gz YCWNCBVSNHZJMF-UHFFFAOYSA-N -1 0 159.166 0.334 50 0 ACAARM O=C([O-])c1cncn1CC1CC1 96517220 169360671 /nfs/dbraw/zinc/36/06/71/169360671.db2.gz RZAXJDQJHREIRK-UHFFFAOYSA-N -1 0 166.180 0.991 50 0 ACAARM O=C([O-])c1cncc(Cl)n1 2570716 169360676 /nfs/dbraw/zinc/36/06/76/169360676.db2.gz KGGYMBKTQCLOTE-UHFFFAOYSA-N -1 0 158.544 0.828 50 0 in-vitro ACAARM O=C([O-])c1cnsc1 13534103 169360683 /nfs/dbraw/zinc/36/06/83/169360683.db2.gz PCXTYKGTWQCNJI-UHFFFAOYSA-N -1 0 129.140 0.841 50 0 in-vitro ACAARM O=C([O-])c1cnoc1 13483537 169360694 /nfs/dbraw/zinc/36/06/94/169360694.db2.gz LYPXTDXYEQEIIN-UHFFFAOYSA-N -1 0 113.072 0.373 50 0 in-vitro ACAARM O=C([O-])c1c[nH]ccc1=O 8672850 169360696 /nfs/dbraw/zinc/36/06/96/169360696.db2.gz CHCUBGPSZDGABM-UHFFFAOYSA-N -1 0 139.110 0.485 50 0 in-vitro ACAARM O=C([O-])c1cncc(CO)c1 75844598 169360737 /nfs/dbraw/zinc/36/07/37/169360737.db2.gz ZWSDYSDJHGQXKV-UHFFFAOYSA-N -1 0 153.137 0.272 50 0 ACAARM O=C([O-])c1cncnc1N1CCCC1 20385629 169360744 /nfs/dbraw/zinc/36/07/44/169360744.db2.gz WYEKNJCOEKVUOK-UHFFFAOYSA-N -1 0 193.206 0.775 50 0 ACAARM O=C([O-])c1cncn1CCF 98213609 169360750 /nfs/dbraw/zinc/36/07/50/169360750.db2.gz LMBRMUVAZNEYLK-UHFFFAOYSA-N -1 0 158.132 0.551 50 0 ACAARM O=C([O-])c1cncc(OCC2CC2)n1 85681034 169360805 /nfs/dbraw/zinc/36/08/05/169360805.db2.gz SFIGOUXXFUUAAF-UHFFFAOYSA-N -1 0 194.190 0.964 50 0 ACAARM O=C([O-])c1cnn2ccncc12 40435255 169360818 /nfs/dbraw/zinc/36/08/18/169360818.db2.gz KDZOHLVVUNZUQC-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM O=C([O-])c1cocn1 12471803 169360861 /nfs/dbraw/zinc/36/08/61/169360861.db2.gz JBCFJMYPJJWIRG-UHFFFAOYSA-N -1 0 113.072 0.373 50 0 in-vitro ACAARM O=C([O-])c1cncc2c[nH]nc12 97757511 169360865 /nfs/dbraw/zinc/36/08/65/169360865.db2.gz VIDRUOOHHCMNMP-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 in-vitro ACAARM O=C([O-])c1cncc(O)c1 332673 169360915 /nfs/dbraw/zinc/36/09/15/169360915.db2.gz ATTDCVLRGFEHEO-UHFFFAOYSA-N -1 0 139.110 0.485 50 0 in-vitro ACAARM O=C([O-])c1coc(N2CCOCC2)n1 104457844 169360946 /nfs/dbraw/zinc/36/09/46/169360946.db2.gz BHPWKUCWMWCLOV-UHFFFAOYSA-N -1 0 198.178 0.209 50 0 ACAARM O=C([O-])c1cnn(-c2ncccn2)c1 35728327 169360962 /nfs/dbraw/zinc/36/09/62/169360962.db2.gz IPLDZENGFJONBV-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 ACAARM O=C([O-])c1coc(NC(=O)C2CC2)n1 74934416 169360971 /nfs/dbraw/zinc/36/09/71/169360971.db2.gz WMLYCNABUIOMQK-UHFFFAOYSA-N -1 0 196.162 0.721 50 0 ACAARM O=C([O-])c1cncc(-n2ccnn2)c1 170594083 169360978 /nfs/dbraw/zinc/36/09/78/169360978.db2.gz TUPDNQMQMIOGHD-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 ACAARM O=C([O-])c1cnn(C2CCOCC2)c1 68955588 169360981 /nfs/dbraw/zinc/36/09/81/169360981.db2.gz OTFVSCLQHTZDFX-UHFFFAOYSA-N -1 0 196.206 0.933 50 0 in-vitro ACAARM O=C([O-])c1cnn(C2COC2)c1 95919542 169360994 /nfs/dbraw/zinc/36/09/94/169360994.db2.gz HBZDAQAXRCGWBI-UHFFFAOYSA-N -1 0 168.152 0.153 50 0 ACAARM O=C([O-])c1cncnc1Cl 26441087 169361025 /nfs/dbraw/zinc/36/10/25/169361025.db2.gz ZJEFILYXLZSVJZ-UHFFFAOYSA-N -1 0 158.544 0.828 50 0 ACAARM O=C([O-])c1cncc(F)n1 60109085 169361095 /nfs/dbraw/zinc/36/10/95/169361095.db2.gz LMDPXTJGCUZRAF-UHFFFAOYSA-N -1 0 142.089 0.314 50 0 ACAARM O=C([O-])c1cncn1-c1ccccn1 96919296 169361103 /nfs/dbraw/zinc/36/11/03/169361103.db2.gz ZGIMCHRETPQPNW-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM O=C([O-])c1n[nH]c(=O)c2ccccc12 266969 169361209 /nfs/dbraw/zinc/36/12/09/169361209.db2.gz YHNOBCUFJJRVOP-UHFFFAOYSA-N -1 0 190.158 0.621 50 0 in-vitro ACAARM O=C1C=CC(=O)N1C1=CC=C[CH]1 100517344 169366330 /nfs/dbraw/zinc/36/63/30/169366330.db2.gz GVMACHAGVIKMTK-UHFFFAOYSA-N -1 0 160.152 0.569 50 0 ACAARM O=C1CC(C(=O)[O-])C1 4228181 169368167 /nfs/dbraw/zinc/36/81/67/169368167.db2.gz IENOFRJPUPTEMI-UHFFFAOYSA-N -1 0 114.100 0.050 50 0 in-vitro ACAARM O=c1cc([O-])nc(-c2ccccn2)[nH]1 100047466 169368243 /nfs/dbraw/zinc/36/82/43/169368243.db2.gz OACKMSQTXSOWMU-UHFFFAOYSA-N -1 0 189.174 0.715 50 0 ACAARM O=C1CC2(C1)CC(C(=O)[O-])C2 26438550 169368367 /nfs/dbraw/zinc/36/83/67/169368367.db2.gz FGDRQRQOJRZARK-UHFFFAOYSA-N -1 0 154.165 0.830 50 0 in-vitro ACAARM O=C1CC(C(=O)[O-])(C(F)(F)F)C1 238854071 169368448 /nfs/dbraw/zinc/36/84/48/169368448.db2.gz MOTZSQSBUYWXCW-UHFFFAOYSA-N -1 0 182.097 0.983 50 0 ACAARM O=C1C=C([O-])CO1 100235341 169368462 /nfs/dbraw/zinc/36/84/62/169368462.db2.gz CAYLASZFTXTSJI-UHFFFAOYSA-N -1 0 100.073 0.333 50 0 ACAARM O=c1cc(-c2cccs2)[n-][nH]1 100497359 169368497 /nfs/dbraw/zinc/36/84/97/169368497.db2.gz GFBRBQIACOYUGZ-UHFFFAOYSA-N -1 0 166.205 0.972 50 0 in-vitro ACAARM O=C([O-])c1[nH]c(=O)ccc1Cl 66327907 169368720 /nfs/dbraw/zinc/36/87/20/169368720.db2.gz FDPANFJCJXVITK-UHFFFAOYSA-N -1 0 173.555 0.565 50 0 ACAARM O=c1cc(-c2cccnc2)[n-][nH]1 100907201 169368824 /nfs/dbraw/zinc/36/88/24/169368824.db2.gz NVYHUEPVECYGAH-UHFFFAOYSA-N -1 0 161.164 0.306 50 0 ACAARM O=c1cc(C(F)(F)F)[n-][nH]1 100023932 169368956 /nfs/dbraw/zinc/36/89/56/169368956.db2.gz PMTWALQJNWEDLH-UHFFFAOYSA-N -1 0 152.075 0.425 50 0 in-vitro ACAARM O=C1CCC(C(=O)[O-])CC1 901837 169369680 /nfs/dbraw/zinc/36/96/80/169369680.db2.gz OWLXUYGCLDGHJJ-UHFFFAOYSA-N -1 0 142.154 0.830 50 0 in-vitro ACAARM O=C1CCCC[C@H](C(=O)[O-])N1 68575409 169370341 /nfs/dbraw/zinc/37/03/41/169370341.db2.gz PKCIDMQPMJHMGR-RXMQYKEDSA-N -1 0 157.169 0.130 50 0 in-vitro ACAARM O=C1CCCC[C@@H](C(=O)[O-])N1 68575406 169370571 /nfs/dbraw/zinc/37/05/71/169370571.db2.gz PKCIDMQPMJHMGR-YFKPBYRVSA-N -1 0 157.169 0.130 50 0 in-vitro ACAARM O=C1CCCN1CC[P@@H](=O)[O-] 4535451 169371698 /nfs/dbraw/zinc/37/16/98/169371698.db2.gz HSPFDUMYLXLKCU-UHFFFAOYSA-N -1 0 177.140 0.076 50 0 ACAARM O=C1CCC[C@@H](C(=O)[O-])C1 5019352 169371773 /nfs/dbraw/zinc/37/17/73/169371773.db2.gz WATQNARHYZXAGY-RXMQYKEDSA-N -1 0 142.154 0.830 50 0 in-vitro ACAARM O=C1CCC[C@@H](S(=O)(=O)[O-])C1 5282949 169372180 /nfs/dbraw/zinc/37/21/80/169372180.db2.gz LJIKPRYDUUIGEB-ZCFIWIBFSA-N -1 0 178.209 0.386 50 0 ACAARM 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/nfs/dbraw/zinc/39/30/46/169393046.db2.gz HAQPSNHNVBEWRO-FHKSGDNWSA-N -1 0 182.175 0.269 50 0 ACAARM O=C1[C@H]2[C@H]3C[C@@H]1[C@H](C(=O)[O-])[C@H]32 389480 169393218 /nfs/dbraw/zinc/39/32/18/169393218.db2.gz YUOZAHBGIJALKD-KGJVWPDLSA-N -1 0 152.149 0.152 50 0 ACAARM O=CN(CC(=O)[O-])c1ccccc1F 4542289 169397759 /nfs/dbraw/zinc/39/77/59/169397759.db2.gz WPSAAAZATPLNGP-UHFFFAOYSA-N -1 0 197.165 0.873 50 0 ACAARM O=CNC1(C(=O)[O-])CCCC1 40456338 169398251 /nfs/dbraw/zinc/39/82/51/169398251.db2.gz MRJKTMFABJRNJS-UHFFFAOYSA-N -1 0 157.169 0.130 50 0 in-vitro ACAARM O=CNC(=O)c1ccccc1O 43179070 169398361 /nfs/dbraw/zinc/39/83/61/169398361.db2.gz GNIFQFSQXIJJSP-UHFFFAOYSA-N -1 0 165.148 0.278 50 0 ACAARM O=CN[C@@H](C(=O)[O-])c1ccccc1 2506595 169398432 /nfs/dbraw/zinc/39/84/32/169398432.db2.gz AZTYHYHSDPMHRA-MRVPVSSYSA-N -1 0 179.175 0.558 50 0 in-vitro ACAARM O=CN[C@H](CC(=O)[O-])c1ccccc1 34374897 169398516 /nfs/dbraw/zinc/39/85/16/169398516.db2.gz FHCPDHZTKQFWKO-SECBINFHSA-N -1 0 193.202 0.948 50 0 ACAARM O=CN[C@@H](CC(=O)[O-])c1ccccc1 34374899 169398574 /nfs/dbraw/zinc/39/85/74/169398574.db2.gz FHCPDHZTKQFWKO-VIFPVBQESA-N -1 0 193.202 0.948 50 0 ACAARM O=CNC(=O)c1ccccc1C(=O)[O-] 259964 169398857 /nfs/dbraw/zinc/39/88/57/169398857.db2.gz YABNFEADEQQBGD-UHFFFAOYSA-N -1 0 193.158 0.271 50 0 ACAARM O=CNc1ccccc1O 393914 169399192 /nfs/dbraw/zinc/39/91/92/169399192.db2.gz DCGLLVNYKPKJDK-UHFFFAOYSA-N -1 0 137.138 0.961 50 0 in-vitro ACAARM O=CNc1ccc(C(=O)[O-])cc1 396357 169399326 /nfs/dbraw/zinc/39/93/26/169399326.db2.gz ZBCGPWAZRMLTKF-UHFFFAOYSA-N -1 0 165.148 0.953 50 0 in-vitro ACAARM O=CNc1nc(CC(=O)[O-])cs1 21992410 169399464 /nfs/dbraw/zinc/39/94/64/169399464.db2.gz MXBRIEOXXKWWCE-UHFFFAOYSA-N -1 0 186.192 0.339 50 0 in-vitro ACAARM O=CNc1ccccc1C(=O)[O-] 396530 169399574 /nfs/dbraw/zinc/39/95/74/169399574.db2.gz LLLPDUXGHXIXIW-UHFFFAOYSA-N -1 0 165.148 0.953 50 0 endogenous,in-man ACAARM O=Cc1c(C(=O)[O-])nc2ccccn12 11919724 169401024 /nfs/dbraw/zinc/40/10/24/169401024.db2.gz AHMRVKNHZLTVMN-UHFFFAOYSA-N -1 0 190.158 0.845 50 0 ACAARM O=Cc1c[nH]c(C(=O)[O-])c1 26441410 169402496 /nfs/dbraw/zinc/40/24/96/169402496.db2.gz IGQGTSFYIOGZRK-UHFFFAOYSA-N -1 0 139.110 0.525 50 0 in-vitro ACAARM O=Cc1cc(C(=O)[O-])co1 39060636 169402797 /nfs/dbraw/zinc/40/27/97/169402797.db2.gz IRYKMSRWDXXLJL-UHFFFAOYSA-N -1 0 140.094 0.790 50 0 ACAARM O=Cc1cc(C=O)c([O-])c(C=O)c1 153453 169403059 /nfs/dbraw/zinc/40/30/59/169403059.db2.gz HKAZHQGKWVMFHP-UHFFFAOYSA-N -1 0 178.143 0.830 50 0 in-vitro ACAARM O=Cc1ccc(S(=O)(=O)[O-])o1 2140936 169405111 /nfs/dbraw/zinc/40/51/11/169405111.db2.gz URIMPWMBVPNFDM-UHFFFAOYSA-N -1 0 176.149 0.339 50 0 in-vitro ACAARM O=Cc1ccnc(C(=O)[O-])c1 95930261 169405802 /nfs/dbraw/zinc/40/58/02/169405802.db2.gz GNLBRUPDDOZPMQ-UHFFFAOYSA-N -1 0 151.121 0.592 50 0 ACAARM O=Cc1cccn1CCC(=O)[O-] 32167558 169406467 /nfs/dbraw/zinc/40/64/67/169406467.db2.gz TYZFIRIWLBTRQJ-UHFFFAOYSA-N -1 0 167.164 0.775 50 0 in-vitro ACAARM O=NN1CCC[C@@H]1C(=O)[O-] 22065339 169408368 /nfs/dbraw/zinc/40/83/68/169408368.db2.gz WLKPHJWEIIAIFW-SCSAIBSYSA-N -1 0 144.130 0.217 50 0 endogenous,in-man ACAARM O=NN1CCCC[C@H]1C(=O)[O-] 22065330 169408875 /nfs/dbraw/zinc/40/88/75/169408875.db2.gz DSGKTUVITPQPRT-YFKPBYRVSA-N -1 0 158.157 0.607 50 0 in-vitro ACAARM O=S(=O)([O-])C1(O)CCCCC1 1727743 169410769 /nfs/dbraw/zinc/41/07/69/169410769.db2.gz VVKSTZZZSJVYMI-UHFFFAOYSA-N -1 0 180.225 0.527 50 0 ACAARM O=S(=O)([O-])C1(O)CCCC1 1693040 169410836 /nfs/dbraw/zinc/41/08/36/169410836.db2.gz QTBDUQHJPASSJZ-UHFFFAOYSA-N -1 0 166.198 0.137 50 0 ACAARM O=S(=O)([O-])CCc1ccccn1 2022066 169411281 /nfs/dbraw/zinc/41/12/81/169411281.db2.gz VRBVUAYEXFCDPE-UHFFFAOYSA-N -1 0 187.220 0.512 50 0 ACAARM O=S(=O)([O-])Cc1ccccn1 40174141 169411896 /nfs/dbraw/zinc/41/18/96/169411896.db2.gz RGOPGRSAYPXWIG-UHFFFAOYSA-N -1 0 173.193 0.469 50 0 in-vitro ACAARM O=S(=O)([O-])c1cccc(Cl)n1 2599039 169411948 /nfs/dbraw/zinc/41/19/48/169411948.db2.gz FVCRHRGJNJCJQS-UHFFFAOYSA-N -1 0 193.611 0.982 50 0 in-vitro ACAARM O=S(=O)([O-])c1ccccc1O 1757854 169411969 /nfs/dbraw/zinc/41/19/69/169411969.db2.gz IULJSGIJJZZUMF-UHFFFAOYSA-N -1 0 174.177 0.639 50 0 in-man ACAARM O=S(=O)([O-])Oc1ccccc1 1529373 169411990 /nfs/dbraw/zinc/41/19/90/169411990.db2.gz CTYRPMDGLDAWRQ-UHFFFAOYSA-N -1 0 174.177 0.868 50 0 in-man ACAARM O=S(=O)([O-])CNc1ccccc1 1688380 169412006 /nfs/dbraw/zinc/41/20/06/169412006.db2.gz QKZIVVMOMKTVIK-UHFFFAOYSA-N -1 0 187.220 0.944 50 0 in-vivo ACAARM O=S(=O)([O-])Cc1ccccc1O 1725406 169412049 /nfs/dbraw/zinc/41/20/49/169412049.db2.gz DHKIVCMLYUCALN-UHFFFAOYSA-N -1 0 188.204 0.780 50 0 ACAARM O=S(=O)([O-])[C@H](O)c1ccccc1 1669676 169412082 /nfs/dbraw/zinc/41/20/82/169412082.db2.gz DNZPFPGYVWVLCE-ZETCQYMHSA-N -1 0 188.204 0.565 50 0 ACAARM O=S(=O)([O-])c1cc(O)ccc1O 1663856 169412109 /nfs/dbraw/zinc/41/21/09/169412109.db2.gz IKQCSJBQLWJEPU-UHFFFAOYSA-N -1 0 190.176 0.345 50 0 investigational ACAARM O=S(=O)([O-])c1ccccc1 1555312 169412121 /nfs/dbraw/zinc/41/21/21/169412121.db2.gz SRSXLGNVWSONIS-UHFFFAOYSA-N -1 0 158.178 0.933 50 0 in-vitro ACAARM O=S(=O)([O-])c1cnccc1Cl 2027547 169412124 /nfs/dbraw/zinc/41/21/24/169412124.db2.gz CFUZNCDDZQWQBU-UHFFFAOYSA-N -1 0 193.611 0.982 50 0 in-vitro ACAARM O=[S@@]([O-])c1ccc2c(c1)OCO2 60140494 169415247 /nfs/dbraw/zinc/41/52/47/169415247.db2.gz UHPYJJFDEXKSLP-UHFFFAOYSA-N -1 0 186.188 0.996 50 0 ACAARM O=c1cc(F)[n-]c(F)c1 39050705 169418581 /nfs/dbraw/zinc/41/85/81/169418581.db2.gz QKUUERXIALDNSY-UHFFFAOYSA-N -1 0 131.081 0.653 50 0 in-vitro ACAARM O=c1ccc(=O)n(-c2ccccc2)[n-]1 13396335 169420079 /nfs/dbraw/zinc/42/00/79/169420079.db2.gz KJEBAQNNTMWJJI-UHFFFAOYSA-N -1 0 188.186 0.938 50 0 in-vitro ACAARM O=c1ccnc2cc[n-]n12 100010781 169421008 /nfs/dbraw/zinc/42/10/08/169421008.db2.gz BUEFDJQUUGMUJO-UHFFFAOYSA-N -1 0 135.126 0.023 50 0 ACAARM O=c1[n-]c(Br)n[nH]1 38879333 169460250 /nfs/dbraw/zinc/46/02/50/169460250.db2.gz XHRDIOPKANMTOK-UHFFFAOYSA-N -1 0 163.962 0.273 50 0 in-vitro ACAARM O=c1nc(-c2ccccn2)[n-]o1 37926753 169460491 /nfs/dbraw/zinc/46/04/91/169460491.db2.gz ZNULEWLTKFIPFB-UHFFFAOYSA-N -1 0 163.136 0.837 50 0 in-vitro ACAARM O=c1ccnc2cc[n-]n12 100129334 169460736 /nfs/dbraw/zinc/46/07/36/169460736.db2.gz ZRZFBIGKTXTOQY-UHFFFAOYSA-N -1 0 135.126 0.435 50 0 ACAARM O=c1[nH][n-]c2c1CNCC2(F)F 96023952 169460835 /nfs/dbraw/zinc/46/08/35/169460835.db2.gz GJZLIWKLESAEMV-UHFFFAOYSA-N -1 0 175.138 0.310 50 0 ACAARM O=c1cn[n-]c(Cl)c1 81218621 169461126 /nfs/dbraw/zinc/46/11/26/169461126.db2.gz RFFIDRCRMNTMCG-UHFFFAOYSA-N -1 0 130.534 0.836 50 0 ACAARM S=C([S-])N1CCOCC1 1673015 169462527 /nfs/dbraw/zinc/46/25/27/169462527.db2.gz NRMQMTQTYONMFY-UHFFFAOYSA-N -1 0 163.267 0.533 50 0 in-vitro ACAARM S=c1[n-]nnn1-c1ccccc1 17284974 169463643 /nfs/dbraw/zinc/46/36/43/169463643.db2.gz GGZHVNZHFYCSEV-UHFFFAOYSA-N -1 0 178.220 0.951 50 0 in-vitro ACAARM S=c1[n-]nnn1Cc1ccco1 12505080 169463666 /nfs/dbraw/zinc/46/36/66/169463666.db2.gz RJMABYCXKWDEGD-UHFFFAOYSA-N -1 0 182.208 0.603 50 0 in-vitro ACAARM S=c1[n-]nnn1C[C@H]1CCCO1 4218699 169463770 /nfs/dbraw/zinc/46/37/70/169463770.db2.gz SYOBWORJANEUTG-RXMQYKEDSA-N -1 0 186.240 0.141 50 0 in-vitro ACAARM O=C([O-])c1cc(Cl)cnn1 138715396 343989880 /nfs/dbraw/zinc/98/98/80/343989880.db2.gz SXGAJPAGCWQZSD-UHFFFAOYSA-N -1 0 158.544 0.828 50 0 ACAARM O=C([O-])c1nc2ccccc2[nH]c1=O 119266 170991645 /nfs/dbraw/zinc/99/16/45/170991645.db2.gz NMOWGWOAPRKWIR-UHFFFAOYSA-N -1 0 190.158 0.621 50 0 biogenic,in-vitro ACAARM CC1(C)[C@H](C(=O)[O-])CC[C@@]1(C)C(N)=O 97118 170991692 /nfs/dbraw/zinc/99/16/92/170991692.db2.gz GSTRJEXEASEEIB-WKEGUHRASA-N -1 0 199.250 0.999 50 0 ACAARM O=C([O-])c1ccco1 158555 170992091 /nfs/dbraw/zinc/99/20/91/170992091.db2.gz SMNDYUVBFMFKNZ-UHFFFAOYSA-N -1 0 112.084 0.978 50 0 endogenous,in-man ACAARM O=C([O-])COC(=O)c1cccnc1 154486 170992098 /nfs/dbraw/zinc/99/20/98/170992098.db2.gz SROFPEHSSYUWME-UHFFFAOYSA-N -1 0 181.147 0.323 50 0 ACAARM CC1(C)OC(=O)C[C@H]1C(=O)[O-] 155693 170992221 /nfs/dbraw/zinc/99/22/21/170992221.db2.gz UZBOWOQARWWIER-BYPYZUCNSA-N -1 0 158.153 0.413 50 0 biogenic,in-vitro ACAARM CC1(C)OC(=O)C[C@@H]1C(=O)[O-] 155692 170992385 /nfs/dbraw/zinc/99/23/85/170992385.db2.gz UZBOWOQARWWIER-SCSAIBSYSA-N -1 0 158.153 0.413 50 0 biogenic,in-vitro ACAARM O=C([O-])c1ccc2c(c1)no[n+]2[O-] 161241 170992992 /nfs/dbraw/zinc/99/29/92/170992992.db2.gz AXRCJZJVVZUOHN-UHFFFAOYSA-N -1 0 180.119 0.159 50 0 ACAARM [O-]c1cccc[n+]1[O-] 331625 170993519 /nfs/dbraw/zinc/99/35/19/170993519.db2.gz JVHZMYAXZUIZKS-UHFFFAOYSA-N -1 0 111.100 0.026 50 0 in-vitro ACAARM O=C([O-])CCC(=O)N1CCCCC1 294579 170993560 /nfs/dbraw/zinc/99/35/60/170993560.db2.gz SMBUFGWVLVTFDO-UHFFFAOYSA-N -1 0 185.223 0.864 50 0 in-vitro ACAARM NC(=O)c1ccccc1CC(=O)[O-] 335975 170993903 /nfs/dbraw/zinc/99/39/03/170993903.db2.gz PFWJWJJACBUZDS-UHFFFAOYSA-N -1 0 179.175 0.413 50 0 in-vitro ACAARM O=C([O-])c1cccoc1=O 334408 170994170 /nfs/dbraw/zinc/99/41/70/170994170.db2.gz JZLDUSDULLYAGM-UHFFFAOYSA-N -1 0 140.094 0.338 50 0 ACAARM CC1(C)OC(=O)[C@@H](CC(=O)[O-])O1 388622 170994661 /nfs/dbraw/zinc/99/46/61/170994661.db2.gz IDQOCLIWDMZKBZ-SCSAIBSYSA-N -1 0 174.152 0.139 50 0 in-vitro ACAARM C/C=C/C(=O)[O-] 901132 170996235 /nfs/dbraw/zinc/99/62/35/170996235.db2.gz LDHQCZJRKDOVOX-NSCUHMNNSA-N -1 0 86.090 0.647 50 0 endogenous,in-man ACAARM CC(=O)CCC(=O)[O-] 586584 170996316 /nfs/dbraw/zinc/99/63/16/170996316.db2.gz JOOXCMJARBKPKM-UHFFFAOYSA-N -1 0 116.116 0.440 50 0 endogenous,world ACAARM NC(=O)c1ccc(C(=O)[O-])cc1 1494945 170997479 /nfs/dbraw/zinc/99/74/79/170997479.db2.gz JMHSCWJIDIKGNZ-UHFFFAOYSA-N -1 0 165.148 0.484 50 0 in-vitro ACAARM CC(C)C(=O)C(=O)[O-] 1532553 170997816 /nfs/dbraw/zinc/99/78/16/170997816.db2.gz QHKABHOOEWYVLI-UHFFFAOYSA-N -1 0 116.116 0.296 50 0 endogenous,in-man ACAARM O=C([O-])c1ccnc(F)c1 1595319 170998624 /nfs/dbraw/zinc/99/86/24/170998624.db2.gz JMPFWDWYGOWUFP-UHFFFAOYSA-N -1 0 141.101 0.919 50 0 in-vitro ACAARM O=C([O-])c1cccc(=O)o1 1667424 170999608 /nfs/dbraw/zinc/99/96/08/170999608.db2.gz AUZCNXBFVCKKHV-UHFFFAOYSA-N -1 0 140.094 0.338 50 0 in-vitro ACAARM O=C([O-])c1cccnc1F 1682742 171000165 /nfs/dbraw/zinc/00/01/65/171000165.db2.gz LLLVHTWJGWNRBD-UHFFFAOYSA-N -1 0 141.101 0.919 50 0 in-vitro ACAARM COC(=O)[C@@H]1CC[C@@H](C(=O)[O-])C1 1682197 171000272 /nfs/dbraw/zinc/00/02/72/171000272.db2.gz FVUHGTQDOMGZOT-PHDIDXHHSA-N -1 0 172.180 0.660 50 0 ACAARM COC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1 1682196 171000397 /nfs/dbraw/zinc/00/03/97/171000397.db2.gz FVUHGTQDOMGZOT-RITPCOANSA-N -1 0 172.180 0.660 50 0 in-vitro ACAARM O=C([O-])c1ncnc2[nH]cnc12 1685240 171000416 /nfs/dbraw/zinc/00/04/16/171000416.db2.gz CIEQXUBLKKQRIS-UHFFFAOYSA-N -1 0 164.124 0.051 50 0 in-vitro ACAARM COC(=O)[C@H]1CC[C@H](C(=O)[O-])C1 1682198 171000430 /nfs/dbraw/zinc/00/04/30/171000430.db2.gz FVUHGTQDOMGZOT-WDSKDSINSA-N -1 0 172.180 0.660 50 0 ACAARM O=C([O-])CNc1cccnc1 1676692 171000446 /nfs/dbraw/zinc/00/04/46/171000446.db2.gz SNOOZPRBQQFWKS-UHFFFAOYSA-N -1 0 152.153 0.578 50 0 ACAARM O=C([O-])C(=O)Nc1ccccc1 1679336 171000508 /nfs/dbraw/zinc/00/05/08/171000508.db2.gz PQJZHMCWDKOPQG-UHFFFAOYSA-N -1 0 165.148 0.710 50 0 ACAARM COC(=O)[C@@H]1CC[C@H](C(=O)[O-])C1 1682199 171000578 /nfs/dbraw/zinc/00/05/78/171000578.db2.gz FVUHGTQDOMGZOT-NTSWFWBYSA-N -1 0 172.180 0.660 50 0 in-vitro ACAARM O=Cc1ccccc1S(=O)(=O)[O-] 1680426 171000580 /nfs/dbraw/zinc/00/05/80/171000580.db2.gz SHHKMWMIKILKQW-UHFFFAOYSA-N -1 0 186.188 0.746 50 0 in-vitro ACAARM O=C([O-])C(=O)NCc1ccccc1 1682608 171000624 /nfs/dbraw/zinc/00/06/24/171000624.db2.gz GUZSZEGZZYGNJR-UHFFFAOYSA-N -1 0 179.175 0.387 50 0 ACAARM O=C([O-])C1(O)CCCC1 1692089 171000825 /nfs/dbraw/zinc/00/08/25/171000825.db2.gz JJABOWZNFOCHMN-UHFFFAOYSA-N -1 0 130.143 0.376 50 0 in-vitro ACAARM O=C([O-])C(=O)c1ccco1 1689496 171000869 /nfs/dbraw/zinc/00/08/69/171000869.db2.gz IXVPCJUAKDVYKX-UHFFFAOYSA-N -1 0 140.094 0.547 50 0 in-vitro ACAARM CC(=O)C[C@@H](C)C(=O)[O-] 1711338 171001514 /nfs/dbraw/zinc/00/15/14/171001514.db2.gz UZTJTTKEYGHTNM-SCSAIBSYSA-N -1 0 130.143 0.686 50 0 in-vitro ACAARM O=C([O-])c1cccnn1 1702762 171001703 /nfs/dbraw/zinc/00/17/03/171001703.db2.gz RUUOPSRRIKJHNH-UHFFFAOYSA-N -1 0 124.099 0.175 50 0 in-vitro ACAARM CC(C)(C)C(=O)C(=O)[O-] 1747147 171002184 /nfs/dbraw/zinc/00/21/84/171002184.db2.gz IAWVHZJZHDSEOC-UHFFFAOYSA-N -1 0 130.143 0.686 50 0 in-vitro ACAARM COC(=O)[C@H]1CC[C@H]1C(=O)[O-] 1721559 171002358 /nfs/dbraw/zinc/00/23/58/171002358.db2.gz DLSMGFKPSMYVFW-UHNVWZDZSA-N -1 0 158.153 0.270 50 0 in-vitro ACAARM CN(C)c1ccc(C(=O)[O-])cn1 1734973 171002398 /nfs/dbraw/zinc/00/23/98/171002398.db2.gz XWMLEYINWKGSAC-UHFFFAOYSA-N -1 0 166.180 0.846 50 0 in-vitro ACAARM O=C([O-])CNc1nccs1 1731413 171002430 /nfs/dbraw/zinc/00/24/30/171002430.db2.gz OVWDBMBPUMMLCA-UHFFFAOYSA-N -1 0 158.182 0.640 50 0 in-vitro ACAARM C=C(Br)C(=O)[O-] 1757799 171002601 /nfs/dbraw/zinc/00/26/01/171002601.db2.gz HMENQNSSJFLQOP-UHFFFAOYSA-N -1 0 150.959 0.980 50 0 ACAARM O=C([O-])Cc1ccc(O)cc1O 1845974 171002646 /nfs/dbraw/zinc/00/26/46/171002646.db2.gz FSQDURCMBCGCIK-UHFFFAOYSA-N -1 0 168.148 0.725 50 0 biogenic ACAARM CCCCCC(=O)NCC(=O)[O-] 1756919 171002686 /nfs/dbraw/zinc/00/26/86/171002686.db2.gz UPCKIPHSXMXJOX-UHFFFAOYSA-N -1 0 173.212 0.768 50 0 endogenous,in-man ACAARM O=C([O-])C(F)(F)C(F)F 1845748 171002765 /nfs/dbraw/zinc/00/27/65/171002765.db2.gz PXRROZVNOOEPPZ-UHFFFAOYSA-N -1 0 146.039 0.971 50 0 in-vitro ACAARM O=Cc1ccc(C(=O)[O-])cc1O 1767839 171003113 /nfs/dbraw/zinc/00/31/13/171003113.db2.gz FDDHFCWYCKQKGY-UHFFFAOYSA-N -1 0 166.132 0.903 50 0 in-vitro ACAARM CC(=O)C(C(C)=O)=C(C)[O-] 1845673 171003150 /nfs/dbraw/zinc/00/31/50/171003150.db2.gz AUZFRUHVDNDVJI-UHFFFAOYSA-N -1 0 142.154 0.370 50 0 ACAARM O=[P@@H]([O-])c1ccccc1 1996013 171003630 /nfs/dbraw/zinc/00/36/30/171003630.db2.gz MLCHBQKMVKNBOV-UHFFFAOYSA-N -1 0 142.094 0.779 50 0 ACAARM O=C([O-])C(=O)c1ccoc1 2026911 171003827 /nfs/dbraw/zinc/00/38/27/171003827.db2.gz ICMJIOARABGYHC-UHFFFAOYSA-N -1 0 140.094 0.547 50 0 ACAARM CC(=O)C[C@H](C)C(=O)[O-] 2036626 171004438 /nfs/dbraw/zinc/00/44/38/171004438.db2.gz UZTJTTKEYGHTNM-BYPYZUCNSA-N -1 0 130.143 0.686 50 0 in-vitro ACAARM CCSC(=S)NCC(=O)[O-] 2160177 171004942 /nfs/dbraw/zinc/00/49/42/171004942.db2.gz OEVJJBPEVKMYFQ-UHFFFAOYSA-N -1 0 179.266 0.699 50 0 ACAARM O=C([O-])CC1CCOCC1 2381632 171005287 /nfs/dbraw/zinc/00/52/87/171005287.db2.gz PBXYNWPYMVWJAH-UHFFFAOYSA-N -1 0 144.170 0.888 50 0 in-vitro ACAARM O=C([O-])CC1CC1 2390294 171005305 /nfs/dbraw/zinc/00/53/05/171005305.db2.gz KVVDRQDTODKIJD-UHFFFAOYSA-N -1 0 100.117 0.871 50 0 in-vitro ACAARM O=C([O-])c1nccs1 2389520 171005372 /nfs/dbraw/zinc/00/53/72/171005372.db2.gz IJVLVRYLIMQVDD-UHFFFAOYSA-N -1 0 129.140 0.841 50 0 in-vitro ACAARM CO[C@@H](C)C(=O)[O-] 2382894 171005384 /nfs/dbraw/zinc/00/53/84/171005384.db2.gz ICPWFHKNYYRBSZ-VKHMYHEASA-N -1 0 104.105 0.106 50 0 in-vitro ACAARM O=C([O-])C(=O)Cc1cccs1 2455562 171005457 /nfs/dbraw/zinc/00/54/57/171005457.db2.gz DFEKJNVSDUKUIR-UHFFFAOYSA-N -1 0 170.189 0.944 50 0 in-vitro ACAARM CN(C)c1cncc(C(=O)[O-])c1 2456131 171005684 /nfs/dbraw/zinc/00/56/84/171005684.db2.gz BZUPYORMYVQEMK-UHFFFAOYSA-N -1 0 166.180 0.846 50 0 in-vitro ACAARM O=C([O-])C(=O)C(F)(F)F 2525296 171005995 /nfs/dbraw/zinc/00/59/95/171005995.db2.gz GVDJEHMDNREMFA-UHFFFAOYSA-N -1 0 142.032 0.202 50 0 in-vitro ACAARM O=C(OCCO)c1ccc(O)cc1O 2522736 171006118 /nfs/dbraw/zinc/00/61/18/171006118.db2.gz GYMSXVSHWCOJEJ-UHFFFAOYSA-N -1 0 198.174 0.247 50 0 in-vitro ACAARM Nc1[nH]c(=O)[nH]c(=S)c1N 2524728 171006262 /nfs/dbraw/zinc/00/62/62/171006262.db2.gz GXWCTUJSEWZPNM-UHFFFAOYSA-N -1 0 158.186 0.009 50 0 in-vitro ACAARM O=C([O-])c1ccn(C(F)F)n1 2521251 171006322 /nfs/dbraw/zinc/00/63/22/171006322.db2.gz IUAGBSGAPCSVAE-UHFFFAOYSA-N -1 0 162.095 0.976 50 0 in-vitro ACAARM O=C([O-])c1ncco1 2527143 171006564 /nfs/dbraw/zinc/00/65/64/171006564.db2.gz CQHYICHMGNSGQH-UHFFFAOYSA-N -1 0 113.072 0.373 50 0 in-vitro ACAARM O=C([O-])c1ccn(Cn2cccn2)n1 2535140 171006784 /nfs/dbraw/zinc/00/67/84/171006784.db2.gz UZKICSZQRWOVKR-UHFFFAOYSA-N -1 0 192.178 0.284 50 0 ACAARM O=C([O-])Cc1ccc(CO)cc1 2539238 171006870 /nfs/dbraw/zinc/00/68/70/171006870.db2.gz FWZBPBKAANKOJQ-UHFFFAOYSA-N -1 0 166.176 0.806 50 0 in-vitro ACAARM O=C([O-])c1n[nH]c(-n2cccc2)n1 2534183 171006879 /nfs/dbraw/zinc/00/68/79/171006879.db2.gz XIKZTCXYFVSBJT-UHFFFAOYSA-N -1 0 178.151 0.294 50 0 in-vitro ACAARM O=C1[N-]S(=O)(=O)c2ccccc21 2560357 171007343 /nfs/dbraw/zinc/00/73/43/171007343.db2.gz CVHZOJJKTDOEJC-UHFFFAOYSA-N -1 0 183.188 0.694 50 0 endogenous,investigational ACAARM CC(=O)Nc1cc(C(=O)[O-])ccn1 2559887 171007561 /nfs/dbraw/zinc/00/75/61/171007561.db2.gz VNQIEKXUBYBTPS-UHFFFAOYSA-N -1 0 180.163 0.738 50 0 ACAARM NC(=O)c1ccc(NCC(=O)[O-])cc1 2565646 171007573 /nfs/dbraw/zinc/00/75/73/171007573.db2.gz VYFGVOMFCZSJPI-UHFFFAOYSA-N -1 0 194.190 0.282 50 0 in-vitro ACAARM O=Cc1ccc(C(=O)[O-])o1 2566292 171007583 /nfs/dbraw/zinc/00/75/83/171007583.db2.gz SHNRXUWGUKDPMA-UHFFFAOYSA-N -1 0 140.094 0.790 50 0 in-vitro ACAARM O=C([O-])C(=O)Nc1ccccn1 2571636 171008068 /nfs/dbraw/zinc/00/80/68/171008068.db2.gz RQLBRIIHVJSCTG-UHFFFAOYSA-N -1 0 166.136 0.105 50 0 in-vitro ACAARM COC(=O)[C@@H]1CCC[C@H]1C(=O)[O-] 2574399 171008074 /nfs/dbraw/zinc/00/80/74/171008074.db2.gz KYGFHAUBFNTXFK-PHDIDXHHSA-N -1 0 172.180 0.660 50 0 in-vitro ACAARM O=C([O-])c1ncccn1 2570791 171008077 /nfs/dbraw/zinc/00/80/77/171008077.db2.gz ZFCHNZDUMIOWFV-UHFFFAOYSA-N -1 0 124.099 0.175 50 0 in-vitro ACAARM COC(=O)[C@@H]1CCC[C@@H]1C(=O)[O-] 2574398 171008309 /nfs/dbraw/zinc/00/83/09/171008309.db2.gz KYGFHAUBFNTXFK-NTSWFWBYSA-N -1 0 172.180 0.660 50 0 in-vitro ACAARM O=C([O-])c1ncccc1F 2598969 171008716 /nfs/dbraw/zinc/00/87/16/171008716.db2.gz IRERRSXDWUCFIY-UHFFFAOYSA-N -1 0 141.101 0.919 50 0 in-vitro ACAARM O=C([O-])C=C1CCOCC1 2599151 171008724 /nfs/dbraw/zinc/00/87/24/171008724.db2.gz SSVVDDQZKYQWJI-UHFFFAOYSA-N -1 0 142.154 0.808 50 0 in-vitro ACAARM O=[P@@H]([O-])c1ccccc1O 2807366 171008809 /nfs/dbraw/zinc/00/88/09/171008809.db2.gz CNSKOSGUUUITAD-UHFFFAOYSA-N -1 0 158.093 0.485 50 0 ACAARM O=C([O-])Cc1cc(O)cc(O)c1 2586006 171008821 /nfs/dbraw/zinc/00/88/21/171008821.db2.gz IOVOJJDSFSXJQN-UHFFFAOYSA-N -1 0 168.148 0.725 50 0 biogenic,in-vitro ACAARM CC(=O)Nc1ccc(C(=O)[O-])o1 3163921 171009175 /nfs/dbraw/zinc/00/91/75/171009175.db2.gz AYQLZDCFPMUISW-UHFFFAOYSA-N -1 0 169.136 0.936 50 0 ACAARM O=C1[N-]C(=O)N(C2CCCC2)C1=O 3298507 171009239 /nfs/dbraw/zinc/00/92/39/171009239.db2.gz RVMONZOKUDHZTA-UHFFFAOYSA-N -1 0 182.179 0.007 50 0 in-vitro ACAARM O=C([O-])CNc1cc(F)nc(F)n1 3618044 171009446 /nfs/dbraw/zinc/00/94/46/171009446.db2.gz LLMMBHLJZPPNJY-UHFFFAOYSA-N -1 0 189.121 0.251 50 0 ACAARM O=C([O-])c1ccccc1NCCO 3246492 171009750 /nfs/dbraw/zinc/00/97/50/171009750.db2.gz KULNOANNPOGHQK-UHFFFAOYSA-N -1 0 181.191 0.789 50 0 in-vitro ACAARM O=C([O-])C(F)F 3861101 171010069 /nfs/dbraw/zinc/01/00/69/171010069.db2.gz PBWZKZYHONABLN-UHFFFAOYSA-N -1 0 96.032 0.336 50 0 in-vitro ACAARM O=C([O-])C(F)(F)Cl 3860269 171010549 /nfs/dbraw/zinc/01/05/49/171010549.db2.gz OAWAZQITIZDJRB-UHFFFAOYSA-N -1 0 130.477 0.903 50 0 in-vitro ACAARM O=C([O-])[C@]1(O)CCCc2ncccc21 4202812 171010744 /nfs/dbraw/zinc/01/07/44/171010744.db2.gz OZBDYIVGCRPKHT-JTQLQIEISA-N -1 0 193.202 0.690 50 0 ACAARM O=C([O-])c1n[nH]nc1Br 4059772 171011065 /nfs/dbraw/zinc/01/10/65/171011065.db2.gz GQELEICZNFTBLS-UHFFFAOYSA-N -1 0 191.972 0.265 50 0 ACAARM O=[P@@]1([O-])COc2ccccc21 4099490 171011093 /nfs/dbraw/zinc/01/10/93/171011093.db2.gz WXGQVIIOYNABAI-UHFFFAOYSA-N -1 0 170.104 0.932 50 0 ACAARM O=C([O-])c1nccnc1Cl 4202326 171011303 /nfs/dbraw/zinc/01/13/03/171011303.db2.gz PMRPVXLESNMKLG-UHFFFAOYSA-N -1 0 158.544 0.828 50 0 in-vitro ACAARM O=C([O-])[C@@]1(O)CCCc2ncccc21 4202811 171011310 /nfs/dbraw/zinc/01/13/10/171011310.db2.gz OZBDYIVGCRPKHT-SNVBAGLBSA-N -1 0 193.202 0.690 50 0 ACAARM CN(C)c1ncc(C(=O)[O-])cn1 4198680 171011370 /nfs/dbraw/zinc/01/13/70/171011370.db2.gz GQCWZXRVFHICLV-UHFFFAOYSA-N -1 0 167.168 0.241 50 0 in-vitro ACAARM O=C([O-])c1ncc(Cl)cn1 4228200 171012084 /nfs/dbraw/zinc/01/20/84/171012084.db2.gz QAHZTYHFUHDFAW-UHFFFAOYSA-N -1 0 158.544 0.828 50 0 in-vitro ACAARM CC1(C)[C@H](C(N)=O)CC[C@]1(C)C(=O)[O-] 4228077 171012087 /nfs/dbraw/zinc/01/20/87/171012087.db2.gz NPCHNZVQOCCEIW-QUBYGPBYSA-N -1 0 199.250 0.999 50 0 in-vitro ACAARM O=C([O-])C(=O)N1CCCCCC1 4312751 171012251 /nfs/dbraw/zinc/01/22/51/171012251.db2.gz WMSWJANKPKLGLT-UHFFFAOYSA-N -1 0 171.196 0.474 50 0 in-vitro ACAARM O=c1[n-]nnn1-c1cccs1 4218436 171012310 /nfs/dbraw/zinc/01/23/10/171012310.db2.gz MECGPFLJSDVABY-UHFFFAOYSA-N -1 0 168.181 0.429 50 0 in-vitro ACAARM O=C([O-])C(=O)N1CCCCC1 4294472 171012389 /nfs/dbraw/zinc/01/23/89/171012389.db2.gz MGUUGECHSXIHBV-UHFFFAOYSA-N -1 0 157.169 0.084 50 0 in-vitro ACAARM O=c1[n-]onc1N1CCCC1 4343709 171012717 /nfs/dbraw/zinc/01/27/17/171012717.db2.gz KDJZYIIJROWOHS-UHFFFAOYSA-N -1 0 155.157 0.375 50 0 ACAARM O=C([O-])c1cccc(-n2cnnc2)c1 4414263 171012734 /nfs/dbraw/zinc/01/27/34/171012734.db2.gz CFDCJKUCKNZXBW-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM O=C([O-])CNc1ccccn1 4722056 171013384 /nfs/dbraw/zinc/01/33/84/171013384.db2.gz VWSWWWOLLQGVGN-UHFFFAOYSA-N -1 0 152.153 0.578 50 0 in-vitro ACAARM O=Cc1ccc(C(=O)[O-])c(O)c1 4655012 171013607 /nfs/dbraw/zinc/01/36/07/171013607.db2.gz JQSSYLDZHAPSJO-UHFFFAOYSA-N -1 0 166.132 0.903 50 0 in-vitro ACAARM O=C([O-])c1nnc2ccccc2c1O 4634945 171013778 /nfs/dbraw/zinc/01/37/78/171013778.db2.gz ZIPLRYYWAXPVMG-UHFFFAOYSA-N -1 0 190.158 0.621 50 0 in-vitro ACAARM O=C([O-])c1n[nH]cc1Cl 4716339 171013810 /nfs/dbraw/zinc/01/38/10/171013810.db2.gz ZOLUACWHRMUETA-UHFFFAOYSA-N -1 0 146.533 0.761 50 0 in-vitro ACAARM C/C=C\C(=O)[O-] 4771412 171013838 /nfs/dbraw/zinc/01/38/38/171013838.db2.gz LDHQCZJRKDOVOX-IHWYPQMZSA-N -1 0 86.090 0.647 50 0 endogenous,in-man ACAARM O=[P@@H]([O-])[C@H](O)c1cccnc1 4710012 171013880 /nfs/dbraw/zinc/01/38/80/171013880.db2.gz LAMMWPSTTVZRQF-LURJTMIESA-N -1 0 173.108 0.540 50 0 ACAARM O=[P@@H]([O-])[C@@H](O)c1cccnc1 4710014 171013938 /nfs/dbraw/zinc/01/39/38/171013938.db2.gz LAMMWPSTTVZRQF-ZCFIWIBFSA-N -1 0 173.108 0.540 50 0 ACAARM O=C([O-])c1[nH]c(=O)ccc1Cl 4934801 171014555 /nfs/dbraw/zinc/01/45/55/171014555.db2.gz BTAGJDZXVOQNNP-UHFFFAOYSA-N -1 0 173.555 0.727 50 0 ACAARM CCCCOC(=O)/C=C/C(=O)[O-] 4975830 171014568 /nfs/dbraw/zinc/01/45/68/171014568.db2.gz UTOVMEACOLCUCK-SNAWJCMRSA-N -1 0 172.180 0.971 50 0 ACAARM Nc1ccc(N)c(C(=O)[O-])c1 4880181 171014812 /nfs/dbraw/zinc/01/48/12/171014812.db2.gz UONVFNLDGRWLKF-UHFFFAOYSA-N -1 0 152.153 0.549 50 0 in-vitro ACAARM O=C([O-])c1ccc2oc(=O)[nH]c2c1 4999221 171014953 /nfs/dbraw/zinc/01/49/53/171014953.db2.gz KHVGBYCMDLCIAF-UHFFFAOYSA-N -1 0 179.131 0.819 50 0 in-vitro ACAARM O=C([O-])c1nnn(-c2ccccc2)n1 5033532 171014956 /nfs/dbraw/zinc/01/49/56/171014956.db2.gz YFIIOEOZTVRRDK-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 ACAARM O=C([O-])c1ccc2no[n+]([O-])c2c1 4860505 171015115 /nfs/dbraw/zinc/01/51/15/171015115.db2.gz BGFDDZZBXBIHJI-UHFFFAOYSA-N -1 0 180.119 0.159 50 0 ACAARM CC(C)OC(=O)/C=C/C(=O)[O-] 4975832 171015136 /nfs/dbraw/zinc/01/51/36/171015136.db2.gz FWUIHQFQLSWYED-ONEGZZNKSA-N -1 0 158.153 0.579 50 0 in-vitro ACAARM CC(C)=CC(=O)NCC(=O)[O-] 5158496 171015692 /nfs/dbraw/zinc/01/56/92/171015692.db2.gz PFWQSHXPNKRLIV-UHFFFAOYSA-N -1 0 157.169 0.153 50 0 endogenous,in-man ACAARM CO[C@@H](C)CCC(=O)[O-] 5085437 171015879 /nfs/dbraw/zinc/01/58/79/171015879.db2.gz NNADTHRVGBWACO-YFKPBYRVSA-N -1 0 132.159 0.886 50 0 in-vitro ACAARM O=Cc1cccc(OCC(=O)[O-])c1 5249124 171016214 /nfs/dbraw/zinc/01/62/14/171016214.db2.gz KHBBQMHTRDEPCR-UHFFFAOYSA-N -1 0 180.159 0.963 50 0 in-vitro ACAARM CC(C)CC(=O)N(C)CC(=O)[O-] 5360037 171016816 /nfs/dbraw/zinc/01/68/16/171016816.db2.gz GPFSWCRCPHKNBU-UHFFFAOYSA-N -1 0 173.212 0.576 50 0 endogenous,in-man ACAARM O=c1ncn(-c2cccc(Cl)n2)[n-]1 5763725 171017841 /nfs/dbraw/zinc/01/78/41/171017841.db2.gz UXHMOISHVNOJII-UHFFFAOYSA-N -1 0 196.597 0.609 50 0 in-vitro ACAARM NC(=O)c1ccc(OCC(=O)[O-])cc1 5768095 171017879 /nfs/dbraw/zinc/01/78/79/171017879.db2.gz FUKPHJNVITWAOX-UHFFFAOYSA-N -1 0 195.174 0.249 50 0 in-vitro ACAARM O=c1ncn(-c2cccc(F)n2)[n-]1 5763728 171018025 /nfs/dbraw/zinc/01/80/25/171018025.db2.gz KLNTUXYXMQMTEG-UHFFFAOYSA-N -1 0 180.142 0.095 50 0 ACAARM CC1(C)OC(=O)[N-]C1=O 5762010 171018244 /nfs/dbraw/zinc/01/82/44/171018244.db2.gz JYJFNDQBESEHJQ-UHFFFAOYSA-N -1 0 129.115 0.031 50 0 world ACAARM CN1C(=O)CC[C@@H]1CC(=O)[O-] 5967242 171018711 /nfs/dbraw/zinc/01/87/11/171018711.db2.gz QSTXMZUAMCBUQU-RXMQYKEDSA-N -1 0 157.169 0.082 50 0 in-vitro ACAARM CN1C(=O)CC[C@H]1CC(=O)[O-] 5967120 171018762 /nfs/dbraw/zinc/01/87/62/171018762.db2.gz QSTXMZUAMCBUQU-YFKPBYRVSA-N -1 0 157.169 0.082 50 0 in-vitro ACAARM NC(=O)c1ccc(N)cc1O 5933022 171018799 /nfs/dbraw/zinc/01/87/99/171018799.db2.gz LPUOAJPPDCPCST-UHFFFAOYSA-N -1 0 152.153 0.073 50 0 ACAARM O=S1(=O)NN=Cc2ccccc21 5948374 171018888 /nfs/dbraw/zinc/01/88/88/171018888.db2.gz UOCUSOBVEHOMMB-UHFFFAOYSA-N -1 0 182.204 0.312 50 0 in-vitro ACAARM S=c1ccc2nncn2[nH]1 5997916 171018987 /nfs/dbraw/zinc/01/89/87/171018987.db2.gz TUVINVFBKZSHGH-UHFFFAOYSA-N -1 0 152.182 0.413 50 0 ACAARM O=c1ncn(-c2ccccc2)[nH]1 5934649 171019159 /nfs/dbraw/zinc/01/91/59/171019159.db2.gz QCDMYEHBRNFUQG-UHFFFAOYSA-N -1 0 161.164 0.973 50 0 in-vitro ACAARM Nc1nc(=S)[nH]cc1C(=O)[O-] 6223297 171019780 /nfs/dbraw/zinc/01/97/80/171019780.db2.gz DRCCUWZDHQOJQA-UHFFFAOYSA-N -1 0 171.181 0.420 50 0 in-vitro ACAARM O=S1(=O)[N-]C(=S)c2ccccc21 6117065 171019849 /nfs/dbraw/zinc/01/98/49/171019849.db2.gz BAVQVWLILLHJKA-UHFFFAOYSA-N -1 0 199.256 0.654 50 0 in-vitro ACAARM O=C1[N-]C(=O)[C@@H](c2ccccc2)O1 6116263 171019958 /nfs/dbraw/zinc/01/99/58/171019958.db2.gz SBYYYVAMWBVIIX-SSDOTTSWSA-N -1 0 177.159 0.994 50 0 in-vitro ACAARM O=C1[N-]C(=O)[C@H](c2ccccc2)O1 6116455 171019966 /nfs/dbraw/zinc/01/99/66/171019966.db2.gz SBYYYVAMWBVIIX-ZETCQYMHSA-N -1 0 177.159 0.994 50 0 in-vitro ACAARM O=C([O-])c1cccc(CO)c1 6092332 171020023 /nfs/dbraw/zinc/02/00/23/171020023.db2.gz UOKBFIOAEPCADP-UHFFFAOYSA-N -1 0 152.149 0.877 50 0 in-vitro ACAARM O=C([O-])c1n[nH]c2c1CCCC2 6529827 171020274 /nfs/dbraw/zinc/02/02/74/171020274.db2.gz LWXNHFZBFJMHGU-UHFFFAOYSA-N -1 0 166.180 0.987 50 0 in-vivo ACAARM O=C([O-])c1ccnc(-n2cnnc2)c1 6658033 171020342 /nfs/dbraw/zinc/02/03/42/171020342.db2.gz SXTXKDSUUOPOJA-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 in-vitro ACAARM Nc1ccc2[nH]nc(C(=O)[O-])c2c1 6658369 171020354 /nfs/dbraw/zinc/02/03/54/171020354.db2.gz ZIFCSVSXHXFOAT-UHFFFAOYSA-N -1 0 177.163 0.843 50 0 in-vitro ACAARM O=C([O-])c1nc2ccccc2c(=O)[nH]1 6694775 171020428 /nfs/dbraw/zinc/02/04/28/171020428.db2.gz KVXWXOHXKMKMTR-UHFFFAOYSA-N -1 0 190.158 0.621 50 0 ACAARM O=C([O-])Cc1cn2ccsc2n1 6455555 171020445 /nfs/dbraw/zinc/02/04/45/171020445.db2.gz FQIBVYSYFWBQHP-UHFFFAOYSA-O -1 0 183.212 0.442 50 0 ACAARM O=C([O-])c1ncn(-c2ccccc2)n1 6822980 171021637 /nfs/dbraw/zinc/02/16/37/171021637.db2.gz ACFQGTMTFLDFLP-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM CN(C)c1ncc(/C=C/C(=O)[O-])cn1 8727619 171022037 /nfs/dbraw/zinc/02/20/37/171022037.db2.gz VZFHNNOWTJQTQD-ONEGZZNKSA-N -1 0 193.206 0.640 50 0 in-vitro ACAARM O=C([O-])CNc1ccc(Cl)nn1 8732293 171022313 /nfs/dbraw/zinc/02/23/13/171022313.db2.gz WBBXOKRECPFAGF-UHFFFAOYSA-N -1 0 187.586 0.627 50 0 in-vitro ACAARM O=C([O-])c1ccc[nH]c1=O 8698121 171022352 /nfs/dbraw/zinc/02/23/52/171022352.db2.gz UEYQJQVBUVAELZ-UHFFFAOYSA-N -1 0 139.110 0.485 50 0 in-man ACAARM O=C([O-])c1n[nH]c2c1CCC2 8996233 171022359 /nfs/dbraw/zinc/02/23/59/171022359.db2.gz FCYBBDFUBSEGMX-UHFFFAOYSA-N -1 0 152.153 0.597 50 0 ACAARM CN(C)C(=O)CC(C)(C)CC(=O)[O-] 9851518 171023132 /nfs/dbraw/zinc/02/31/32/171023132.db2.gz WSBHFIYVFNKXDK-UHFFFAOYSA-N -1 0 187.239 0.966 50 0 ACAARM O=C([O-])CC1=CSc2nncn2N1 11729727 171023487 /nfs/dbraw/zinc/02/34/87/171023487.db2.gz JUBZSRSNXLMOKN-UHFFFAOYSA-N -1 0 198.207 0.063 50 0 ACAARM O=C([O-])c1ncncc1Cl 11804329 171023671 /nfs/dbraw/zinc/02/36/71/171023671.db2.gz AXGQUUGCTSWSMC-UHFFFAOYSA-N -1 0 158.544 0.828 50 0 in-vitro ACAARM O=C([O-])C(=O)NC1CCCCC1 11535759 171023840 /nfs/dbraw/zinc/02/38/40/171023840.db2.gz JXKXKOUBASQQOF-UHFFFAOYSA-N -1 0 171.196 0.520 50 0 in-vitro ACAARM CC(C)O[C@@H](C)C(=O)[O-] 12137162 171024458 /nfs/dbraw/zinc/02/44/58/171024458.db2.gz MWDCBSZUHUONCE-YFKPBYRVSA-N -1 0 132.159 0.885 50 0 in-vitro ACAARM Cn1nccc1CCC(=O)[O-] 12351596 171024563 /nfs/dbraw/zinc/02/45/63/171024563.db2.gz BNIMNWBBWQHMIM-UHFFFAOYSA-N -1 0 154.169 0.437 50 0 in-vitro ACAARM O=C([O-])c1ccc2nc[nH]c2n1 11919333 171024602 /nfs/dbraw/zinc/02/46/02/171024602.db2.gz NRVIZYWYHXROKA-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 in-vitro ACAARM O=C([O-])c1ccc2nccnc2n1 11919330 171024688 /nfs/dbraw/zinc/02/46/88/171024688.db2.gz HOBUKUYGYYLBAA-UHFFFAOYSA-N -1 0 175.147 0.723 50 0 ACAARM CC(C)O[C@H](C)C(=O)[O-] 12137163 171024691 /nfs/dbraw/zinc/02/46/91/171024691.db2.gz MWDCBSZUHUONCE-RXMQYKEDSA-N -1 0 132.159 0.885 50 0 in-vitro ACAARM O=C([O-])c1[nH]c(=O)nc2c1CCCC2 12243743 171024750 /nfs/dbraw/zinc/02/47/50/171024750.db2.gz STARWXDKVTUOKH-UHFFFAOYSA-N -1 0 194.190 0.347 50 0 ACAARM S=c1cn[n-][nH]1 12405203 171025278 /nfs/dbraw/zinc/02/52/78/171025278.db2.gz LLCOQBODWBFTDD-UHFFFAOYSA-N -1 0 101.134 0.093 50 0 in-vitro ACAARM O=c1cc(C(F)F)nc2[n-]cnn12 12396965 171025309 /nfs/dbraw/zinc/02/53/09/171025309.db2.gz ITRHUKBNHQKRGM-UHFFFAOYSA-N -1 0 186.121 0.768 50 0 ACAARM O=C([O-])c1ccn(CC(F)F)n1 12395168 171025644 /nfs/dbraw/zinc/02/56/44/171025644.db2.gz OLHZBMQEQFYPKF-UHFFFAOYSA-N -1 0 176.122 0.846 50 0 in-vitro ACAARM Cn1nccc1COCC(=O)[O-] 12398857 171025649 /nfs/dbraw/zinc/02/56/49/171025649.db2.gz PZPZPYKHTXLPNO-UHFFFAOYSA-N -1 0 170.168 0.021 50 0 in-vitro ACAARM O=c1[n-]c(=S)nc2[nH]ccnc1-2 12437152 171025706 /nfs/dbraw/zinc/02/57/06/171025706.db2.gz VSPCYUNOZPCHLL-UHFFFAOYSA-N -1 0 180.192 0.414 50 0 in-vitro ACAARM CC(=O)Nc1cc(C(=O)[O-])n(C)n1 12396476 171025739 /nfs/dbraw/zinc/02/57/39/171025739.db2.gz YENUAZCUKMBNQK-UHFFFAOYSA-N -1 0 183.167 0.077 50 0 in-vitro ACAARM O=C([O-])c1cccc(-n2cncn2)c1 12370240 171025806 /nfs/dbraw/zinc/02/58/06/171025806.db2.gz SZKWCOCFEIVCAB-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM Nc1c(C(=O)[O-])sc2nccnc12 12367501 171025811 /nfs/dbraw/zinc/02/58/11/171025811.db2.gz UJUCBOIXAMPUQL-UHFFFAOYSA-N -1 0 195.203 0.972 50 0 in-vitro ACAARM O=C([O-])c1cccnc1-n1cccn1 12505855 171026210 /nfs/dbraw/zinc/02/62/10/171026210.db2.gz QJOLBVFQPQOKON-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM O=c1[n-]snc1N1CCOCC1 13122925 171026212 /nfs/dbraw/zinc/02/62/12/171026212.db2.gz DWUZILHYAJBUBR-UHFFFAOYSA-N -1 0 187.224 0.080 50 0 in-vitro ACAARM O=C([O-])c1cccnc1-n1cncn1 12505768 171026321 /nfs/dbraw/zinc/02/63/21/171026321.db2.gz JVRBJJCNDSCZJV-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 in-vitro ACAARM Nc1c(C=O)cccc1C(=O)[O-] 12648485 171026653 /nfs/dbraw/zinc/02/66/53/171026653.db2.gz VENQUFMWOGHOCF-UHFFFAOYSA-N -1 0 165.148 0.780 50 0 in-vitro ACAARM O=C([O-])c1nnsc1Cl 12955774 171026672 /nfs/dbraw/zinc/02/66/72/171026672.db2.gz CFSWDXPLVDVPPA-UHFFFAOYSA-N -1 0 164.573 0.890 50 0 ACAARM O=C([O-])C(=O)Cc1cccc(O)c1 13542398 171027087 /nfs/dbraw/zinc/02/70/87/171027087.db2.gz PNYWALDMLUDDTA-UHFFFAOYSA-N -1 0 180.159 0.588 50 0 endogenous,in-man ACAARM O=C([O-])C(=O)Cc1ccsc1 13511152 171027404 /nfs/dbraw/zinc/02/74/04/171027404.db2.gz QELZMQDJRPDHKM-UHFFFAOYSA-N -1 0 170.189 0.944 50 0 ACAARM CCc1[nH]c(=O)c(C(=O)[O-])cc1C 13483719 171027495 /nfs/dbraw/zinc/02/74/95/171027495.db2.gz KELKJKSNDLVFCV-UHFFFAOYSA-N -1 0 181.191 0.944 50 0 ACAARM CC(C)c1cn(CC(=O)[O-])nn1 13535963 171027718 /nfs/dbraw/zinc/02/77/18/171027718.db2.gz WKPGRRKAOCAINH-UHFFFAOYSA-N -1 0 169.184 0.486 50 0 ACAARM Nc1c(C(=O)[O-])cnc2ccnn12 15021046 171028730 /nfs/dbraw/zinc/02/87/30/171028730.db2.gz YUMBOSULVMIULD-UHFFFAOYSA-N -1 0 178.151 0.010 50 0 in-vitro ACAARM O=C([O-])c1cccc2c1NC(=O)[C@H]2O 14982972 171028807 /nfs/dbraw/zinc/02/88/07/171028807.db2.gz RRMXUIUCRKQECQ-ZETCQYMHSA-N -1 0 193.158 0.370 50 0 ACAARM Nc1ccc2c(C(=O)[O-])n[nH]c2c1 14983604 171028851 /nfs/dbraw/zinc/02/88/51/171028851.db2.gz DTWBPHVPQMMVNK-UHFFFAOYSA-N -1 0 177.163 0.843 50 0 ACAARM O=Cc1ccc(C(=O)[O-])[nH]1 15217524 171028864 /nfs/dbraw/zinc/02/88/64/171028864.db2.gz RHYXVCZQDGPFBX-UHFFFAOYSA-N -1 0 139.110 0.525 50 0 in-vitro ACAARM O=C([O-])C(=O)c1c[nH]c2ncccc12 14985034 171028878 /nfs/dbraw/zinc/02/88/78/171028878.db2.gz XKRQAICSWGTWRE-UHFFFAOYSA-N -1 0 190.158 0.830 50 0 in-vitro ACAARM O=c1[nH]c(=S)[n-]c2cnccc12 14982679 171028978 /nfs/dbraw/zinc/02/89/78/171028978.db2.gz BPHCSRXTRKZVDY-UHFFFAOYSA-N -1 0 179.204 0.981 50 0 in-vitro ACAARM O=C([O-])c1ccccc1-n1cnnc1 14988483 171029147 /nfs/dbraw/zinc/02/91/47/171029147.db2.gz PFRSCKSDWKIZSR-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM O=C([O-])c1ccnc(-n2ccnc2)c1 16124575 171030331 /nfs/dbraw/zinc/03/03/31/171030331.db2.gz XVLXZHOMEIHQBJ-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM O=c1[n-]c(Cl)nc2[nH]cnc12 17146202 171030927 /nfs/dbraw/zinc/03/09/27/171030927.db2.gz WIEATFFSFYPBQD-UHFFFAOYSA-N -1 0 170.559 0.712 50 0 in-vitro ACAARM Oc1[n-]c(Cl)nc2nncc1-2 16892952 171030982 /nfs/dbraw/zinc/03/09/82/171030982.db2.gz IHMWOTGINGMVHR-UHFFFAOYSA-N -1 0 170.559 0.712 50 0 in-vitro ACAARM O=c1[n-]c(Cl)ncc1F 17004699 171031249 /nfs/dbraw/zinc/03/12/49/171031249.db2.gz FHTLMXYURUPWJB-UHFFFAOYSA-N -1 0 148.524 0.975 50 0 in-vitro ACAARM O=c1cn[n-]c(O)c1Cl 17062760 171031519 /nfs/dbraw/zinc/03/15/19/171031519.db2.gz IGMBVYZMSAQEDJ-UHFFFAOYSA-N -1 0 146.533 0.129 50 0 ACAARM O=c1[n-][nH]c(=O)c2c1CCCC2 17044797 171031604 /nfs/dbraw/zinc/03/16/04/171031604.db2.gz IQOSUJMDLDGCKD-UHFFFAOYSA-N -1 0 166.180 0.354 50 0 ACAARM CN(C)C(=O)C(C)(C)C(=O)[O-] 17493298 171031776 /nfs/dbraw/zinc/03/17/76/171031776.db2.gz BWONBEUMAJFHTO-UHFFFAOYSA-N -1 0 159.185 0.185 50 0 ACAARM O=c1cc(Br)c(=O)[n-][nH]1 17744648 171031975 /nfs/dbraw/zinc/03/19/75/171031975.db2.gz BMASTHFFAMGJKZ-UHFFFAOYSA-N -1 0 190.984 0.238 50 0 in-vitro ACAARM O=C([O-])c1cccnc1-n1ccnc1 19255613 171033415 /nfs/dbraw/zinc/03/34/15/171033415.db2.gz VOVAQGOCBYJSHC-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 ACAARM O=C([O-])C(=O)Nc1ccccc1F 19092067 171033458 /nfs/dbraw/zinc/03/34/58/171033458.db2.gz ZZJNRZPPZXFTAG-UHFFFAOYSA-N -1 0 183.138 0.849 50 0 in-vitro ACAARM O=C([O-])C1(Cn2ccnc2)CC1 19093180 171033555 /nfs/dbraw/zinc/03/35/55/171033555.db2.gz HPXJEMDSJYIVRG-UHFFFAOYSA-N -1 0 166.180 0.748 50 0 ACAARM O=C([O-])C(=O)NC1CCCC1 19092854 171033573 /nfs/dbraw/zinc/03/35/73/171033573.db2.gz XYYFQOQNHIZVBG-UHFFFAOYSA-N -1 0 157.169 0.130 50 0 in-vitro ACAARM O=C([O-])C(=O)Nc1ccc(F)cc1 19092131 171033589 /nfs/dbraw/zinc/03/35/89/171033589.db2.gz PCRTTZBNPQBQCD-UHFFFAOYSA-N -1 0 183.138 0.849 50 0 in-vitro ACAARM O=C([O-])C(=O)Nc1cccc(F)c1 19091955 171033618 /nfs/dbraw/zinc/03/36/18/171033618.db2.gz LSKALDCTNHSJHD-UHFFFAOYSA-N -1 0 183.138 0.849 50 0 in-vitro ACAARM O=C([O-])C(=O)NC1CCCCCC1 19093148 171033644 /nfs/dbraw/zinc/03/36/44/171033644.db2.gz QLXKKNNCZQOICR-UHFFFAOYSA-N -1 0 185.223 0.910 50 0 in-vitro ACAARM O=C([O-])c1nnc2n1CCCCC2 19087914 171033712 /nfs/dbraw/zinc/03/37/12/171033712.db2.gz FLFCMTLBRUFPTL-UHFFFAOYSA-N -1 0 181.195 0.703 50 0 in-vitro ACAARM O=C([O-])C(=O)Nc1nccs1 19092904 171033755 /nfs/dbraw/zinc/03/37/55/171033755.db2.gz OPYBRLFGZHVSOI-UHFFFAOYSA-N -1 0 172.165 0.166 50 0 in-vitro ACAARM O=C([O-])C[S@](=O)CC1CC1 19092749 171033766 /nfs/dbraw/zinc/03/37/66/171033766.db2.gz WYZBBWYYTWZHLM-JTQLQIEISA-N -1 0 162.210 0.230 50 0 in-vitro ACAARM O=C([O-])c1cccc(-n2cnnc2)n1 19090662 171033798 /nfs/dbraw/zinc/03/37/98/171033798.db2.gz YTGGSAPHQNMVJC-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 in-vitro ACAARM O=C([O-])c1nnc2n1CCCC2 19089097 171033822 /nfs/dbraw/zinc/03/38/22/171033822.db2.gz UICYCSNBARDCJH-UHFFFAOYSA-N -1 0 167.168 0.313 50 0 ACAARM O=C([O-])C(=O)N1CCc2ccccc21 19092902 171033824 /nfs/dbraw/zinc/03/38/24/171033824.db2.gz VFSXKTOUXOEVGL-UHFFFAOYSA-N -1 0 191.186 0.660 50 0 in-vitro ACAARM O=C([O-])C[S@@](=O)CC1CC1 19092747 171033832 /nfs/dbraw/zinc/03/38/32/171033832.db2.gz WYZBBWYYTWZHLM-SNVBAGLBSA-N -1 0 162.210 0.230 50 0 in-vitro ACAARM CO[C@@H](C(=O)[O-])C(C)C 19513080 171034919 /nfs/dbraw/zinc/03/49/19/171034919.db2.gz CRNWYNSIQHMCOB-RXMQYKEDSA-N -1 0 132.159 0.742 50 0 in-vitro ACAARM CC(C)C(=O)N1CC(C(=O)[O-])C1 19686060 171035089 /nfs/dbraw/zinc/03/50/89/171035089.db2.gz HLGCTGZBJCWEFL-UHFFFAOYSA-N -1 0 171.196 0.185 50 0 ACAARM O=C([O-])Cc1ccc(=O)[nH]c1 19726658 171035196 /nfs/dbraw/zinc/03/51/96/171035196.db2.gz XKPJULDZLXWTEJ-UHFFFAOYSA-N -1 0 153.137 0.414 50 0 in-vitro ACAARM CNc1ccc(C(=O)[O-])cn1 19844625 171035695 /nfs/dbraw/zinc/03/56/95/171035695.db2.gz YDKUKBAONMWJHB-UHFFFAOYSA-N -1 0 152.153 0.822 50 0 in-vitro ACAARM O=C([O-])c1ccnc(-n2cncn2)c1 19812865 171035933 /nfs/dbraw/zinc/03/59/33/171035933.db2.gz NTTPOXNTFBISRL-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 in-vitro ACAARM O=C([O-])c1ccnc(-n2cccn2)c1 19812857 171035954 /nfs/dbraw/zinc/03/59/54/171035954.db2.gz QHJHUTXUTFOAJX-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM O=C([O-])c1cccnc1-n1cnnc1 19737413 171036118 /nfs/dbraw/zinc/03/61/18/171036118.db2.gz CHBXRXHJEHBOAJ-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 ACAARM O=c1nc2[nH]c3ccccc3c2n[n-]1 19890533 171036474 /nfs/dbraw/zinc/03/64/74/171036474.db2.gz VQTUJBNRPWJORO-UHFFFAOYSA-N -1 0 186.174 0.799 50 0 ACAARM O=C([O-])c1ccnc(OCCO)c1 19870768 171036548 /nfs/dbraw/zinc/03/65/48/171036548.db2.gz ARKXQTFCUAPJQT-UHFFFAOYSA-N -1 0 183.163 0.151 50 0 ACAARM O=C([O-])c1cccnc1OCCO 19870767 171036551 /nfs/dbraw/zinc/03/65/51/171036551.db2.gz SXHVCOKUYSAVPM-UHFFFAOYSA-N -1 0 183.163 0.151 50 0 in-vitro ACAARM O=C([O-])c1ccccc1OCCO 19966570 171037238 /nfs/dbraw/zinc/03/72/38/171037238.db2.gz ZRPKEUVFESZUKX-UHFFFAOYSA-N -1 0 182.175 0.756 50 0 in-vitro ACAARM O=C([O-])CC(=O)Nc1nccs1 20204959 171037489 /nfs/dbraw/zinc/03/74/89/171037489.db2.gz BCETWEVGXCGUAQ-UHFFFAOYSA-N -1 0 186.192 0.556 50 0 in-vitro ACAARM O=c1[n-][nH]c(=O)n1C1CCCCC1 20160559 171037571 /nfs/dbraw/zinc/03/75/71/171037571.db2.gz PQIFAEFKPDWIFG-UHFFFAOYSA-N -1 0 183.211 0.370 50 0 ACAARM O=C([O-])C(=O)NCc1ccc(F)cc1 20184963 171037581 /nfs/dbraw/zinc/03/75/81/171037581.db2.gz DXXSNUKDTVZDGU-UHFFFAOYSA-N -1 0 197.165 0.527 50 0 in-vitro ACAARM O=C([O-])c1ncoc1-c1cnccn1 20357808 171038291 /nfs/dbraw/zinc/03/82/91/171038291.db2.gz LSNHPNPGUKEUHL-UHFFFAOYSA-N -1 0 191.146 0.830 50 0 ACAARM O=C([O-])c1cccc(CO)n1 20357751 171038360 /nfs/dbraw/zinc/03/83/60/171038360.db2.gz SWQMSUWYOLDNBU-UHFFFAOYSA-N -1 0 153.137 0.272 50 0 in-vitro ACAARM NC(=O)c1ccc(CCC(=O)[O-])cc1 20271534 171038492 /nfs/dbraw/zinc/03/84/92/171038492.db2.gz AMGMGROSBGZBCX-UHFFFAOYSA-N -1 0 193.202 0.803 50 0 in-vitro ACAARM NC(=O)c1ccc(/C=C/C(=O)[O-])cc1 20271536 171038649 /nfs/dbraw/zinc/03/86/49/171038649.db2.gz CEIVMXMPBABKGI-ZZXKWVIFSA-N -1 0 191.186 0.883 50 0 in-vitro ACAARM O=C([O-])c1ccn2nccc2n1 20357949 171038838 /nfs/dbraw/zinc/03/88/38/171038838.db2.gz SBDWLDBGGVPVAR-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM O=C([O-])c1nc(-c2ccncc2)no1 20269050 171038854 /nfs/dbraw/zinc/03/88/54/171038854.db2.gz MFOBFBOBSFIJSG-UHFFFAOYSA-N -1 0 191.146 0.830 50 0 in-vitro ACAARM O=C([O-])c1noc(-c2ccncc2)n1 20357825 171038882 /nfs/dbraw/zinc/03/88/82/171038882.db2.gz QUQRGZXSHQDQGJ-UHFFFAOYSA-N -1 0 191.146 0.830 50 0 ACAARM CC(C)C(=O)N(C)CC(=O)[O-] 20281977 171038886 /nfs/dbraw/zinc/03/88/86/171038886.db2.gz OUZLKVNNBZFQRE-UHFFFAOYSA-N -1 0 159.185 0.185 50 0 in-vitro ACAARM O=C([O-])c1noc(-c2cccnc2)n1 20357826 171038897 /nfs/dbraw/zinc/03/88/97/171038897.db2.gz PALXOOXXTKYVEB-UHFFFAOYSA-N -1 0 191.146 0.830 50 0 ACAARM O=C([O-])c1sccc1-n1cnnn1 20283864 171038963 /nfs/dbraw/zinc/03/89/63/171038963.db2.gz QMLXLTOFAKJSEQ-UHFFFAOYSA-N -1 0 196.191 0.422 50 0 ACAARM O=C([O-])c1cccc(-n2ccnc2)n1 20357744 171039036 /nfs/dbraw/zinc/03/90/36/171039036.db2.gz GWEGTYZDIZZFDF-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM O=C([O-])c1ncn2cccnc12 20446183 171039404 /nfs/dbraw/zinc/03/94/04/171039404.db2.gz WXRSEUXBXNDCKE-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 ACAARM O=C([O-])c1nccn1CC1CC1 20444918 171039406 /nfs/dbraw/zinc/03/94/06/171039406.db2.gz FBDXALHIOFLLBS-UHFFFAOYSA-N -1 0 166.180 0.991 50 0 ACAARM O=C([O-])c1nccn2ccnc12 20440571 171039487 /nfs/dbraw/zinc/03/94/87/171039487.db2.gz WRLYIQAOCZDXFP-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM CN(C)C(=O)CCCC(=O)[O-] 20423504 171039749 /nfs/dbraw/zinc/03/97/49/171039749.db2.gz IFPUIUKCHWNXJK-UHFFFAOYSA-N -1 0 159.185 0.330 50 0 ACAARM Cc1ccnc(C(=O)[O-])n1 20442155 171039760 /nfs/dbraw/zinc/03/97/60/171039760.db2.gz WBSSDROYPVWGTA-UHFFFAOYSA-N -1 0 138.126 0.483 50 0 in-vitro ACAARM CN(C)c1nccc(C(=O)[O-])n1 21301049 171040101 /nfs/dbraw/zinc/04/01/01/171040101.db2.gz WVCYPLUPYMEHMY-UHFFFAOYSA-N -1 0 167.168 0.241 50 0 ACAARM O=C([O-])C=C1CC1 21997971 171041176 /nfs/dbraw/zinc/04/11/76/171041176.db2.gz BUTJLJIPWQEYOC-UHFFFAOYSA-N -1 0 98.101 0.791 50 0 ACAARM O=C([O-])c1ccnc(N2CCCC2)n1 21779438 171041316 /nfs/dbraw/zinc/04/13/16/171041316.db2.gz ZSRCSGVWFNQPFQ-UHFFFAOYSA-N -1 0 193.206 0.775 50 0 in-vitro ACAARM [O-]c1ccc[n+]([O-])c1Br 21981896 171041494 /nfs/dbraw/zinc/04/14/94/171041494.db2.gz FTVWPAXQZFKGMR-UHFFFAOYSA-N -1 0 189.996 0.788 50 0 ACAARM S=c1cn[n-]s1 22016682 171041801 /nfs/dbraw/zinc/04/18/01/171041801.db2.gz KZXIQMSWVSTGQX-UHFFFAOYSA-N -1 0 118.186 0.827 50 0 in-vitro ACAARM COc1ccccc1CC(=O)C(=O)[O-] 22217222 171042115 /nfs/dbraw/zinc/04/21/15/171042115.db2.gz WVDSVSHMWAOGLS-UHFFFAOYSA-N -1 0 194.186 0.891 50 0 in-vitro ACAARM CC1(C)OCC(C)(C(=O)[O-])CO1 22067371 171042159 /nfs/dbraw/zinc/04/21/59/171042159.db2.gz WZEWDEAIHCUMKY-UHFFFAOYSA-N -1 0 174.196 0.860 50 0 in-vitro ACAARM CN(C)c1ccc(C(=O)[O-])nn1 22688516 171042782 /nfs/dbraw/zinc/04/27/82/171042782.db2.gz GERMDLFSDXDXAV-UHFFFAOYSA-N -1 0 167.168 0.241 50 0 in-vitro ACAARM COc1ccccc1C(=O)C(=O)[O-] 25557913 171043996 /nfs/dbraw/zinc/04/39/96/171043996.db2.gz RGOJMRLSECAMJM-UHFFFAOYSA-N -1 0 180.159 0.963 50 0 in-vitro ACAARM O=C([O-])c1ccnc(Cl)n1 26459787 171044770 /nfs/dbraw/zinc/04/47/70/171044770.db2.gz YMDSUQSBJRDYLI-UHFFFAOYSA-N -1 0 158.544 0.828 50 0 in-vitro ACAARM O=C([O-])c1nnc2ccccc2n1 26466472 171044784 /nfs/dbraw/zinc/04/47/84/171044784.db2.gz LTYYZEOFAKPJGC-UHFFFAOYSA-N -1 0 175.147 0.723 50 0 in-vitro ACAARM O=C([O-])c1nc(-c2cnccn2)no1 26423242 171045074 /nfs/dbraw/zinc/04/50/74/171045074.db2.gz YSLWFMVPQCLGIV-UHFFFAOYSA-N -1 0 192.134 0.225 50 0 ACAARM O=C([O-])c1n[nH]c2c1COC2 27313841 171045947 /nfs/dbraw/zinc/04/59/47/171045947.db2.gz VBEOEILKNBIXDR-UHFFFAOYSA-N -1 0 154.125 0.138 50 0 ACAARM O=C([O-])c1n[nH]c2c1COCC2 28948753 171047634 /nfs/dbraw/zinc/04/76/34/171047634.db2.gz YICMXCDJSOOXSM-UHFFFAOYSA-N -1 0 168.152 0.181 50 0 in-vitro ACAARM O=C([O-])c1ccc2c(c1)C[NH2+]C2 30678341 171048334 /nfs/dbraw/zinc/04/83/34/171048334.db2.gz BYVHWRKMSXVVAM-UHFFFAOYSA-N -1 0 163.176 0.988 50 0 in-vitro ACAARM O=C([O-])C1(Cn2cccn2)CC1 29865947 171048732 /nfs/dbraw/zinc/04/87/32/171048732.db2.gz PAWQPEDNWKHQNR-UHFFFAOYSA-N -1 0 166.180 0.748 50 0 ACAARM O=C([O-])c1nnc(-c2ccncc2)o1 32008342 171049315 /nfs/dbraw/zinc/04/93/15/171049315.db2.gz ORFIKHMDNVXLMQ-UHFFFAOYSA-N -1 0 191.146 0.830 50 0 in-vitro ACAARM Cc1ccnc(C(=O)[O-])c1N 32134505 171049934 /nfs/dbraw/zinc/04/99/34/171049934.db2.gz FDZGMCXGIXQJPA-UHFFFAOYSA-N -1 0 152.153 0.670 50 0 ACAARM O=C([O-])C(=O)C1CC1 32914861 171050394 /nfs/dbraw/zinc/05/03/94/171050394.db2.gz LCSYJVAKMPOJIB-UHFFFAOYSA-N -1 0 114.100 0.050 50 0 in-vitro ACAARM O=C1[N-]C(=O)C2(CCCCC2)O1 32302881 171050575 /nfs/dbraw/zinc/05/05/75/171050575.db2.gz ZDWSKPIXIMGXQX-UHFFFAOYSA-N -1 0 169.180 0.956 50 0 ACAARM O=C([O-])C1(F)CCOCC1 32915128 171050807 /nfs/dbraw/zinc/05/08/07/171050807.db2.gz CGKBHMJXQWPYDK-UHFFFAOYSA-N -1 0 148.133 0.590 50 0 in-vitro ACAARM O=C([O-])[C@@H]1[C@@H]2CCO[C@@H]21 32629421 171050812 /nfs/dbraw/zinc/05/08/12/171050812.db2.gz WWOUNQUZFPEFBG-LMVFSUKVSA-N -1 0 128.127 0.106 50 0 in-vitro ACAARM O=C([O-])CC1=NC(=O)CS1 33404314 171050848 /nfs/dbraw/zinc/05/08/48/171050848.db2.gz VTAIZGFFPYGZBC-UHFFFAOYSA-N -1 0 159.166 0.133 50 0 ACAARM CCC1(C(=O)[O-])COC1 32915136 171050880 /nfs/dbraw/zinc/05/08/80/171050880.db2.gz MVJXOACCRTZVJY-UHFFFAOYSA-N -1 0 130.143 0.498 50 0 in-vitro ACAARM COC1(C(=O)[O-])CCOCC1 32915130 171050888 /nfs/dbraw/zinc/05/08/88/171050888.db2.gz VJJYOPVQSMINBP-UHFFFAOYSA-N -1 0 160.169 0.267 50 0 in-vitro ACAARM CC1(C)CO[N-]C1=O 32302501 171050955 /nfs/dbraw/zinc/05/09/55/171050955.db2.gz UUXRXRHXOZHHJV-UHFFFAOYSA-N -1 0 115.132 0.074 50 0 ACAARM Nc1c(C(=O)[O-])nnc2ccccc12 33893236 171052353 /nfs/dbraw/zinc/05/23/53/171052353.db2.gz HBFRLZPYEYCGTQ-UHFFFAOYSA-N -1 0 189.174 0.910 50 0 ACAARM O=C([O-])c1cccc2n[nH]nc12 34064733 171052428 /nfs/dbraw/zinc/05/24/28/171052428.db2.gz KFJDQPJLANOOOB-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 in-vitro ACAARM O=C([O-])C1(F)CC1 33961344 171052576 /nfs/dbraw/zinc/05/25/76/171052576.db2.gz NDCPERCVXDYEFU-UHFFFAOYSA-N -1 0 104.080 0.573 50 0 in-vitro ACAARM O=C([O-])C(=O)c1cccnc1 34087297 171053020 /nfs/dbraw/zinc/05/30/20/171053020.db2.gz JVSRKIHKRQXLHU-UHFFFAOYSA-N -1 0 151.121 0.349 50 0 in-vitro ACAARM O=C([O-])C(=O)CCC(F)(F)F 34264115 171053697 /nfs/dbraw/zinc/05/36/97/171053697.db2.gz QEYYZUYXOGLKSR-UHFFFAOYSA-N -1 0 170.086 0.983 50 0 ACAARM NC(=O)c1ccc(CC(=O)[O-])cc1 34242879 171053722 /nfs/dbraw/zinc/05/37/22/171053722.db2.gz ZGWAEKSJTSFZSS-UHFFFAOYSA-N -1 0 179.175 0.413 50 0 in-vitro ACAARM COC(=O)C1N=CC=C1[O-] 34238091 171054141 /nfs/dbraw/zinc/05/41/41/171054141.db2.gz WDPQPKMCONIREA-UHFFFAOYSA-N -1 0 141.126 0.507 50 0 in-vitro ACAARM O=C([O-])C1(O)Cc2ccccc2C1 34407349 171054674 /nfs/dbraw/zinc/05/46/74/171054674.db2.gz QXZHLYGZXSVTGM-UHFFFAOYSA-N -1 0 178.187 0.601 50 0 in-vitro ACAARM O=C([O-])C(=O)c1ccccn1 34305426 171054771 /nfs/dbraw/zinc/05/47/71/171054771.db2.gz OSCFQSXLUMRJSK-UHFFFAOYSA-N -1 0 151.121 0.349 50 0 ACAARM CC1(C)OCC(C(=O)[O-])CO1 34498930 171055583 /nfs/dbraw/zinc/05/55/83/171055583.db2.gz XUUUBCBLTSCBMO-UHFFFAOYSA-N -1 0 160.169 0.470 50 0 ACAARM O=C1[N-]S(=O)(=O)c2cnccc21 34478092 171055588 /nfs/dbraw/zinc/05/55/88/171055588.db2.gz OCDUJMWEISRJAC-UHFFFAOYSA-N -1 0 184.176 0.089 50 0 in-vitro ACAARM COC/C=C/C(=O)[O-] 34527853 171055616 /nfs/dbraw/zinc/05/56/16/171055616.db2.gz ZOJKRWXDNYZASL-NSCUHMNNSA-N -1 0 116.116 0.274 50 0 in-vitro ACAARM NC(=O)c1cc(N)cc(C(=O)[O-])c1 34440605 171055817 /nfs/dbraw/zinc/05/58/17/171055817.db2.gz XHLMMVDCYIXUAX-UHFFFAOYSA-N -1 0 180.163 0.066 50 0 in-vitro ACAARM CC(C)(O)C(F)(F)C(=O)[O-] 34448486 171055937 /nfs/dbraw/zinc/05/59/37/171055937.db2.gz NVFCMUVYZLXDKX-UHFFFAOYSA-N -1 0 154.112 0.477 50 0 in-vitro ACAARM O=C1CC[C@@H](C(=O)[O-])S1 34570050 171056507 /nfs/dbraw/zinc/05/65/07/171056507.db2.gz PYSNMSYPRJCMOU-VKHMYHEASA-N -1 0 146.167 0.493 50 0 in-vitro ACAARM O=C([O-])C(=O)N1CCCCCCC1 34927184 171057294 /nfs/dbraw/zinc/05/72/94/171057294.db2.gz GOSNZTMEKBYIQT-UHFFFAOYSA-N -1 0 185.223 0.864 50 0 in-vitro ACAARM O=C([O-])c1n[nH]c2ncccc12 34928938 171057498 /nfs/dbraw/zinc/05/74/98/171057498.db2.gz UFKAACYLUOQSFH-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 in-vitro ACAARM Nc1c(C(=O)[O-])sc2ncncc12 35269739 171057892 /nfs/dbraw/zinc/05/78/92/171057892.db2.gz OZOUSKZJDUDQDW-UHFFFAOYSA-N -1 0 195.203 0.972 50 0 in-vitro ACAARM O=C([O-])c1ccc2nc[nH]c(=O)c2c1 35270044 171058272 /nfs/dbraw/zinc/05/82/72/171058272.db2.gz WARFZQDQEUGANF-UHFFFAOYSA-N -1 0 190.158 0.621 50 0 in-vitro ACAARM O=C([O-])c1nc2ccc(Cl)nn2n1 35269928 171058352 /nfs/dbraw/zinc/05/83/52/171058352.db2.gz FTZDILJQOJEYLX-UHFFFAOYSA-N -1 0 198.569 0.476 50 0 ACAARM O=Cc1ccc(C(=O)[O-])nc1 35569842 171058751 /nfs/dbraw/zinc/05/87/51/171058751.db2.gz HBNWKIVJXHRLQM-UHFFFAOYSA-N -1 0 151.121 0.592 50 0 ACAARM O=C([O-])c1nc2ccccc2n1O 35577532 171058788 /nfs/dbraw/zinc/05/87/88/171058788.db2.gz IHROBPZWETYCBZ-UHFFFAOYSA-N -1 0 178.147 0.972 50 0 ACAARM O=C([O-])c1n[nH]c2c1CSCC2 35570056 171058951 /nfs/dbraw/zinc/05/89/51/171058951.db2.gz GOXLZCBVDQVTMO-UHFFFAOYSA-N -1 0 184.220 0.897 50 0 ACAARM O=C([O-])c1nc2cc[nH]cc-2n1 35323061 171059021 /nfs/dbraw/zinc/05/90/21/171059021.db2.gz PXQWXHKKUWYNEA-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 ACAARM Cc1cc[nH]c(=O)c1C(=O)[O-] 35567240 171059383 /nfs/dbraw/zinc/05/93/83/171059383.db2.gz XTLDPQQUIMHNNC-UHFFFAOYSA-N -1 0 153.137 0.794 50 0 in-vitro ACAARM O=C([O-])Cc1ccc(F)cn1 35569918 171059401 /nfs/dbraw/zinc/05/94/01/171059401.db2.gz GNZVAIZIJBXHHD-UHFFFAOYSA-N -1 0 155.128 0.848 50 0 in-vitro ACAARM O=C([O-])C1(n2cnnn2)CCCCC1 36047671 171059739 /nfs/dbraw/zinc/05/97/39/171059739.db2.gz SRMRVJLGPHYGDL-UHFFFAOYSA-N -1 0 196.210 0.417 50 0 ACAARM Nc1n[nH]c2cc(C(=O)[O-])ccc12 35904598 171059896 /nfs/dbraw/zinc/05/98/96/171059896.db2.gz NECZTEQDOQLSQW-UHFFFAOYSA-N -1 0 177.163 0.843 50 0 ACAARM O=C([O-])c1n[nH]c2c1C[C@H]1C[C@@H]21 35923551 171059914 /nfs/dbraw/zinc/05/99/14/171059914.db2.gz CUTZNERBKDMLAP-QWWZWVQMSA-N -1 0 164.164 0.768 50 0 investigational ACAARM Nc1n[nH]c2ccc(C(=O)[O-])cc12 35837220 171059950 /nfs/dbraw/zinc/05/99/50/171059950.db2.gz YEGQMUOUKUEJRM-UHFFFAOYSA-N -1 0 177.163 0.843 50 0 in-vitro ACAARM O=C([O-])c1nnc(C2CC2)o1 36155273 171060048 /nfs/dbraw/zinc/06/00/48/171060048.db2.gz GZMFIQIOTMAYOP-UHFFFAOYSA-N -1 0 154.125 0.645 50 0 in-vitro ACAARM O=C([O-])c1cccn2cnnc12 36220495 171060115 /nfs/dbraw/zinc/06/01/15/171060115.db2.gz QPQQKUFWIVLPGV-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM CC(=O)CSCC(=O)[O-] 36436786 171060367 /nfs/dbraw/zinc/06/03/67/171060367.db2.gz QHNOJBXNPFOXSV-UHFFFAOYSA-N -1 0 148.183 0.393 50 0 ACAARM O=S([O-])CC(F)(F)F 36438011 171060501 /nfs/dbraw/zinc/06/05/01/171060501.db2.gz FHYFYGPYISWMLL-UHFFFAOYSA-N -1 0 148.105 0.770 50 0 ACAARM O=C([O-])[C@@H]1[C@H]2CCCO[C@H]21 36379893 171060857 /nfs/dbraw/zinc/06/08/57/171060857.db2.gz HSQSGWOCFUFUIH-HSUXUTPPSA-N -1 0 142.154 0.496 50 0 in-vitro ACAARM O=C([O-])c1ccc2n[nH]nc2c1O 36474087 171061593 /nfs/dbraw/zinc/06/15/93/171061593.db2.gz GUZXAEROJNNLIT-UHFFFAOYSA-N -1 0 179.135 0.362 50 0 ACAARM O=C1[N-]C(=O)N(C2CCCCC2)C1=O 36924134 171062258 /nfs/dbraw/zinc/06/22/58/171062258.db2.gz GTRAYSWZNRCJMV-UHFFFAOYSA-N -1 0 196.206 0.398 50 0 ACAARM O=C([O-])CC(F)F 37755958 171066079 /nfs/dbraw/zinc/06/60/79/171066079.db2.gz SHJWFIDAWODQSR-UHFFFAOYSA-N -1 0 110.059 0.726 50 0 ACAARM O=C([O-])CC1(c2cn[nH]n2)CC1 74336827 171066567 /nfs/dbraw/zinc/06/65/67/171066567.db2.gz JPPXKJAOAXSRFC-UHFFFAOYSA-N -1 0 167.168 0.311 50 0 ACAARM COC(=O)[C@H]1CCC[C@H]1C(=O)[O-] 38350394 171069173 /nfs/dbraw/zinc/06/91/73/171069173.db2.gz KYGFHAUBFNTXFK-RITPCOANSA-N -1 0 172.180 0.660 50 0 in-vitro 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Nc1ccc(F)c(S(=O)(=O)[O-])c1 39335605 171079036 /nfs/dbraw/zinc/07/90/36/171079036.db2.gz JXRZCHPTZXGPTD-UHFFFAOYSA-N -1 0 191.183 0.655 50 0 ACAARM O=c1[nH]nc2n1-c1ccccc1OC2 39650985 171079654 /nfs/dbraw/zinc/07/96/54/171079654.db2.gz LXJNNHYVXIBGJI-UHFFFAOYSA-N -1 0 189.174 0.453 50 0 ACAARM O=c1c(F)c[nH]c2[nH]ccc12 39961354 171079904 /nfs/dbraw/zinc/07/99/04/171079904.db2.gz AQUOCUZXCLCYDQ-UHFFFAOYSA-N -1 0 152.128 0.995 50 0 in-vitro ACAARM O=C([O-])c1nnc2cc[nH]cc1-2 40434492 171080717 /nfs/dbraw/zinc/08/07/17/171080717.db2.gz JEFULTKTESMWLS-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 ACAARM O=C([O-])Cc1c[nH]c2nccnc12 40448535 171081020 /nfs/dbraw/zinc/08/10/20/171081020.db2.gz FZFICJZMPLPCDS-UHFFFAOYSA-N -1 0 177.163 0.585 50 0 ACAARM O=C([O-])c1cccc2nc[nH]c(=O)c12 40448345 171081122 /nfs/dbraw/zinc/08/11/22/171081122.db2.gz PYDJYFCOBRLDMO-UHFFFAOYSA-N -1 0 190.158 0.621 50 0 ACAARM O=C([O-])c1ccc2nncn2c1 40448674 171081166 /nfs/dbraw/zinc/08/11/66/171081166.db2.gz GWQOULMRAFJVRD-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM O=C([O-])C1(O)CCSCC1 41058927 171082742 /nfs/dbraw/zinc/08/27/42/171082742.db2.gz FZYKJBAASYSRCW-UHFFFAOYSA-N -1 0 162.210 0.329 50 0 in-vitro ACAARM COC1(C(=O)[O-])CCSCC1 41923073 171085134 /nfs/dbraw/zinc/08/51/34/171085134.db2.gz LVAQYURQYSWCOZ-UHFFFAOYSA-N -1 0 176.237 0.983 50 0 ACAARM O=C([O-])CC1CCS(=O)(=O)CC1 42332562 171085379 /nfs/dbraw/zinc/08/53/79/171085379.db2.gz ZNKGPJTYNUEAKE-UHFFFAOYSA-N -1 0 192.236 0.286 50 0 in-vitro ACAARM O=C([O-])c1ncccc1OCCO 42394078 171085654 /nfs/dbraw/zinc/08/56/54/171085654.db2.gz LGKMEFGJZVAOKR-UHFFFAOYSA-N -1 0 183.163 0.151 50 0 in-vitro ACAARM O=C([O-])c1cccnc1NCCCO 42783957 171086322 /nfs/dbraw/zinc/08/63/22/171086322.db2.gz UAIGELSUKBKTRV-UHFFFAOYSA-N -1 0 196.206 0.574 50 0 ACAARM O=C([O-])c1ccnc(NCCCO)c1 42783956 171086377 /nfs/dbraw/zinc/08/63/77/171086377.db2.gz FWYOTGNTHMHGFK-UHFFFAOYSA-N -1 0 196.206 0.574 50 0 ACAARM O=C([O-])c1cccnc1NCCO 42783860 171086792 /nfs/dbraw/zinc/08/67/92/171086792.db2.gz FTLDWPXYMRSICF-UHFFFAOYSA-N -1 0 182.179 0.184 50 0 ACAARM O=C([O-])c1ccnc(NCCO)c1 42783859 171086984 /nfs/dbraw/zinc/08/69/84/171086984.db2.gz SUHYAPHKFXNWSJ-UHFFFAOYSA-N -1 0 182.179 0.184 50 0 ACAARM O=c1cc(Br)nc[nH]1 44119082 171088756 /nfs/dbraw/zinc/08/87/56/171088756.db2.gz ZJTSUBVUTCTJNX-UHFFFAOYSA-N -1 0 174.985 0.532 50 0 ACAARM O=C([O-])CNc1cncc(Cl)n1 44137199 171089007 /nfs/dbraw/zinc/08/90/07/171089007.db2.gz LXNXFXLBTPXCNM-UHFFFAOYSA-N -1 0 187.586 0.627 50 0 in-vitro ACAARM O=C([O-])c1nc2ccc[nH]c-2n1 44667957 171090952 /nfs/dbraw/zinc/09/09/52/171090952.db2.gz BIQRPLMAKJWHIH-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 in-vitro ACAARM CNc1ccc(C(=O)[O-])nn1 20417933 171213471 /nfs/dbraw/zinc/21/34/71/171213471.db2.gz UAPWECHJYPNTAC-UHFFFAOYSA-N -1 0 153.141 0.217 50 0 in-vitro ACAARM O=C([O-])c1nccc2[nH]cnc12 45820819 171093172 /nfs/dbraw/zinc/09/31/72/171093172.db2.gz MYYGVHLIIVDANU-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 in-vitro ACAARM O=C([O-])c1[nH]c(=O)ccc1F 45792952 171093510 /nfs/dbraw/zinc/09/35/10/171093510.db2.gz QZYZLTZNQIKHRV-UHFFFAOYSA-N -1 0 157.100 0.212 50 0 in-vitro ACAARM CCN1C(=O)CC[C@@H]1C(=O)[O-] 49452959 171093954 /nfs/dbraw/zinc/09/39/54/171093954.db2.gz AGWPBFFUIGQGJG-RXMQYKEDSA-N -1 0 157.169 0.082 50 0 ACAARM O=C([O-])C1(C(=O)NC2CC2)CC1 47843961 171094303 /nfs/dbraw/zinc/09/43/03/171094303.db2.gz YHWXSEYUKVMGHZ-UHFFFAOYSA-N -1 0 169.180 0.130 50 0 in-vitro ACAARM O=C([O-])c1nc2ccccn2n1 85221067 171094332 /nfs/dbraw/zinc/09/43/32/171094332.db2.gz LBKMEMRXNQXYQP-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 ACAARM O=c1[n-]nc(C2CC2)o1 49584948 171094553 /nfs/dbraw/zinc/09/45/53/171094553.db2.gz XQEHJYQOJAPJSG-UHFFFAOYSA-N -1 0 126.115 0.240 50 0 in-vitro ACAARM O=c1[n-]nc(CC(F)(F)F)o1 49584927 171094576 /nfs/dbraw/zinc/09/45/76/171094576.db2.gz FEXLBOLRQDDYCG-UHFFFAOYSA-N -1 0 168.074 0.880 50 0 in-vitro ACAARM O=C([O-])CC1(CO)CC1 49582037 171094643 /nfs/dbraw/zinc/09/46/43/171094643.db2.gz OVMNWDIMDCLADX-UHFFFAOYSA-N -1 0 130.143 0.234 50 0 in-vitro ACAARM O=C([O-])c1nc(Cl)nc2[nH]cnc12 49811923 171094952 /nfs/dbraw/zinc/09/49/52/171094952.db2.gz IDOAKASQGFKNOJ-UHFFFAOYSA-N -1 0 198.569 0.705 50 0 ACAARM O=C([O-])C1(C(=O)N2CCCC2)CC1 50289574 171095901 /nfs/dbraw/zinc/09/59/01/171095901.db2.gz YKICIQDNYQQBBL-UHFFFAOYSA-N -1 0 183.207 0.474 50 0 in-vitro ACAARM CC(C)N(C)C(=O)C1(C(=O)[O-])CC1 50289702 171095964 /nfs/dbraw/zinc/09/59/64/171095964.db2.gz KHUJCPIZXYPAQU-UHFFFAOYSA-N -1 0 185.223 0.718 50 0 in-vitro ACAARM O=C([O-])C1(C(=O)NC2CC2)CCC1 50289627 171096178 /nfs/dbraw/zinc/09/61/78/171096178.db2.gz DEHYACBCPSCXRH-UHFFFAOYSA-N -1 0 183.207 0.520 50 0 in-vitro ACAARM O=C([O-])c1cccc(-n2cccn2)n1 51041471 171096770 /nfs/dbraw/zinc/09/67/70/171096770.db2.gz ORABOAXARFWDQN-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM O=C([O-])c1cccc(-n2cncn2)n1 51041474 171096976 /nfs/dbraw/zinc/09/69/76/171096976.db2.gz UVPSZGAYEKCLOP-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 in-vitro 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/nfs/dbraw/zinc/10/07/53/171100753.db2.gz BNMVXBPRKNYEBI-UHFFFAOYSA-N -1 0 144.170 0.624 50 0 ACAARM O=C([O-])C(=O)Nc1ccccc1O 58839748 171101642 /nfs/dbraw/zinc/10/16/42/171101642.db2.gz OKUXQJXAGGTFTM-UHFFFAOYSA-N -1 0 181.147 0.415 50 0 ACAARM CN(C)C(=O)C1CCC(C(=O)[O-])CC1 59627136 171101879 /nfs/dbraw/zinc/10/18/79/171101879.db2.gz LZSWPZWDUZTSDZ-UHFFFAOYSA-N -1 0 199.250 0.966 50 0 in-vitro ACAARM O=C([O-])c1ncccc1CO 62762468 171103764 /nfs/dbraw/zinc/10/37/64/171103764.db2.gz SKBJYRPOZXOUIG-UHFFFAOYSA-N -1 0 153.137 0.272 50 0 ACAARM O=C([O-])C1(c2cnccn2)CC1 66054561 171104436 /nfs/dbraw/zinc/10/44/36/171104436.db2.gz SEUCPZSOHHNMRQ-UHFFFAOYSA-N -1 0 164.164 0.593 50 0 in-vitro ACAARM O=C([O-])c1cccn2ncnc12 66327974 171104767 /nfs/dbraw/zinc/10/47/67/171104767.db2.gz PZNISMDFEGHAPD-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM O=C([O-])c1ccnc(CO)c1 67172211 171104810 /nfs/dbraw/zinc/10/48/10/171104810.db2.gz HMFKOGCATGREDJ-UHFFFAOYSA-N -1 0 153.137 0.272 50 0 ACAARM O=C([O-])c1nccc(Cl)n1 66327933 171104966 /nfs/dbraw/zinc/10/49/66/171104966.db2.gz UURIMXSRDJGGFO-UHFFFAOYSA-N -1 0 158.544 0.828 50 0 in-vitro ACAARM O=C([O-])c1ccn2ncnc2c1 66327973 171105058 /nfs/dbraw/zinc/10/50/58/171105058.db2.gz YKOPYJAVFLNYGZ-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM O=C([O-])c1ccc2c(c1)CNC2=O 66346274 171105211 /nfs/dbraw/zinc/10/52/11/171105211.db2.gz OLKKGIPWCIURHH-UHFFFAOYSA-N -1 0 177.159 0.628 50 0 in-vitro ACAARM NC(=O)c1coc(C(=O)[O-])c1 68575557 171105238 /nfs/dbraw/zinc/10/52/38/171105238.db2.gz FIMHKZYGMODJRH-UHFFFAOYSA-N -1 0 155.109 0.077 50 0 in-vitro ACAARM Cn1nccc1CC(=O)[O-] 69021240 171105700 /nfs/dbraw/zinc/10/57/00/171105700.db2.gz BUEJONJMFDVIMZ-UHFFFAOYSA-N -1 0 140.142 0.047 50 0 ACAARM O=C([O-])C(F)(F)c1cnccn1 69048930 171106103 /nfs/dbraw/zinc/10/61/03/171106103.db2.gz PEJPRYTWSMMHOQ-UHFFFAOYSA-N -1 0 174.106 0.653 50 0 ACAARM O=C([O-])c1noc(C2CC2)n1 71047943 171106414 /nfs/dbraw/zinc/10/64/14/171106414.db2.gz VZFYYDVXLBNMTN-UHFFFAOYSA-N -1 0 154.125 0.645 50 0 in-vitro ACAARM O=C([O-])c1cccc(CCO)c1 71244837 171106440 /nfs/dbraw/zinc/10/64/40/171106440.db2.gz SPXSLOBSNWHBEX-UHFFFAOYSA-N -1 0 166.176 0.920 50 0 ACAARM O=C([O-])c1cccc2oc(=O)[nH]c12 71477375 171107236 /nfs/dbraw/zinc/10/72/36/171107236.db2.gz BHUOYWFKNMUNNR-UHFFFAOYSA-N -1 0 179.131 0.819 50 0 in-vitro ACAARM O=C([O-])c1ccn2cnnc2c1 72109423 171109048 /nfs/dbraw/zinc/10/90/48/171109048.db2.gz KCHKSYJWFMYPID-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM O=C([O-])c1ccn2ccnc2n1 72194380 171109329 /nfs/dbraw/zinc/10/93/29/171109329.db2.gz HBHVSEYJASRESX-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 ACAARM O=C([O-])c1ncnc2[nH]ccc12 72120002 171109711 /nfs/dbraw/zinc/10/97/11/171109711.db2.gz CSVBAOOXLRAOLW-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 in-vitro ACAARM O=C([O-])CC1COC1 72267133 171110615 /nfs/dbraw/zinc/11/06/15/171110615.db2.gz FSJPCGQVHNWRGI-UHFFFAOYSA-N -1 0 116.116 0.108 50 0 in-vitro ACAARM O=C([O-])c1ncnc2n[nH]cc12 72267042 171110752 /nfs/dbraw/zinc/11/07/52/171110752.db2.gz AZJPEYXFODAMIE-UHFFFAOYSA-N -1 0 164.124 0.051 50 0 ACAARM O=C([O-])c1ccc2ncnn2c1 72482128 171110872 /nfs/dbraw/zinc/11/08/72/171110872.db2.gz YYUHEGMACRELPY-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM O=C([O-])c1n[nH]c2cccnc12 72267047 171110949 /nfs/dbraw/zinc/11/09/49/171110949.db2.gz FHDXKEYPUYHMOF-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 in-vitro ACAARM O=C([O-])c1nnc2c[nH]ccc1-2 72338612 171111299 /nfs/dbraw/zinc/11/12/99/171111299.db2.gz QDZQGBUZFAVGIW-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 in-vitro ACAARM O=C([O-])c1n[nH]nc1C(F)(F)F 75395296 171111676 /nfs/dbraw/zinc/11/16/76/171111676.db2.gz KUDUCYMVMGREMJ-UHFFFAOYSA-N -1 0 181.073 0.522 50 0 in-vitro ACAARM O=C([O-])c1nnn2ccccc12 75545594 171112992 /nfs/dbraw/zinc/11/29/92/171112992.db2.gz BVLJZTXTQSMURL-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 ACAARM CN(C)c1ccc(C(=O)[O-])nc1 75547163 171113166 /nfs/dbraw/zinc/11/31/66/171113166.db2.gz RVSSIWMPYJUUFJ-UHFFFAOYSA-N -1 0 166.180 0.846 50 0 in-vitro ACAARM O=C([O-])c1cccc2cn[nH]c(=O)c12 75579485 171113916 /nfs/dbraw/zinc/11/39/16/171113916.db2.gz OMABJBRVZWPDJY-UHFFFAOYSA-N -1 0 190.158 0.621 50 0 ACAARM NC(=O)c1cc(F)cc(C(=O)[O-])c1 75847352 171115022 /nfs/dbraw/zinc/11/50/22/171115022.db2.gz FHMYTLGYVIKGSU-UHFFFAOYSA-N -1 0 183.138 0.623 50 0 ACAARM NC(=O)c1ccc(F)c(C(=O)[O-])c1 75847349 171115231 /nfs/dbraw/zinc/11/52/31/171115231.db2.gz CVWMANMBIUJRNM-UHFFFAOYSA-N -1 0 183.138 0.623 50 0 ACAARM O=C([O-])c1ccccc1-n1nccn1 76914422 171119573 /nfs/dbraw/zinc/11/95/73/171119573.db2.gz UTENUPFWBIFKPW-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM CC(C)(O)CCC(=O)[O-] 78749270 171120983 /nfs/dbraw/zinc/12/09/83/171120983.db2.gz PQJUMPXLDAZULJ-UHFFFAOYSA-N -1 0 132.159 0.622 50 0 in-vitro ACAARM O=C1[N-]S(=O)(=O)c2ncccc21 79058066 171121037 /nfs/dbraw/zinc/12/10/37/171121037.db2.gz TYWYQFLITLNVEM-UHFFFAOYSA-N -1 0 184.176 0.089 50 0 in-vitro ACAARM O=C([O-])C(=O)CC(F)(F)F 80170593 171121129 /nfs/dbraw/zinc/12/11/29/171121129.db2.gz IXGAKEYUIVMAER-UHFFFAOYSA-N -1 0 156.059 0.593 50 0 ACAARM O=C([O-])c1ccc2c(c1)C(=O)NC2 80442962 171121235 /nfs/dbraw/zinc/12/12/35/171121235.db2.gz VJAXCBJUBWJIRY-UHFFFAOYSA-N -1 0 177.159 0.628 50 0 in-vitro ACAARM O=C([O-])c1cccc2nnoc12 79331921 171121294 /nfs/dbraw/zinc/12/12/94/171121294.db2.gz SOGCLHMYYWFZIN-UHFFFAOYSA-N -1 0 164.120 0.921 50 0 ACAARM O=c1[nH][n-]c(=O)c2sccc12 82048591 171121354 /nfs/dbraw/zinc/12/13/54/171121354.db2.gz KWBNTVHZVCVOAV-UHFFFAOYSA-N -1 0 168.177 0.278 50 0 in-vitro ACAARM O=C([O-])c1ncc2cc[nH]c2n1 82326630 171121679 /nfs/dbraw/zinc/12/16/79/171121679.db2.gz GOKCPVRCLHGTJM-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 ACAARM O=C([O-])c1nccc2c[nH]nc12 82404727 171122269 /nfs/dbraw/zinc/12/22/69/171122269.db2.gz WSCQBSMPWSLCEW-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 in-vitro ACAARM CN1C(=O)CCC[C@H]1C(=O)[O-] 82406108 171122308 /nfs/dbraw/zinc/12/23/08/171122308.db2.gz GTXXDFUYEKXHRF-YFKPBYRVSA-N -1 0 157.169 0.082 50 0 ACAARM O=C([O-])c1ccc2cncnn12 82404741 171122348 /nfs/dbraw/zinc/12/23/48/171122348.db2.gz GUMNWRMUBOJYLH-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 ACAARM CN1C(=O)CCC[C@@H]1C(=O)[O-] 82406109 171122361 /nfs/dbraw/zinc/12/23/61/171122361.db2.gz GTXXDFUYEKXHRF-RXMQYKEDSA-N -1 0 157.169 0.082 50 0 ACAARM CN(C)c1ncc(C(=O)[O-])o1 82406483 171122502 /nfs/dbraw/zinc/12/25/02/171122502.db2.gz GIWOPLYATAWBPZ-UHFFFAOYSA-N -1 0 156.141 0.439 50 0 in-vitro ACAARM O=C([O-])c1noc2c1COCC2 82401673 171122826 /nfs/dbraw/zinc/12/28/26/171122826.db2.gz KYLRPSOCSSHQKY-UHFFFAOYSA-N -1 0 169.136 0.446 50 0 ACAARM O=C([O-])c1cccc2nonc12 82404431 171122862 /nfs/dbraw/zinc/12/28/62/171122862.db2.gz NGPYWZBQSYAKKK-UHFFFAOYSA-N -1 0 164.120 0.921 50 0 in-vitro ACAARM O=C([O-])c1nccc2n[nH]cc12 82404728 171122863 /nfs/dbraw/zinc/12/28/63/171122863.db2.gz YSUDAYYNGUNFQN-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 ACAARM O=C([O-])c1cccc(-n2ccnn2)c1 82655700 171124512 /nfs/dbraw/zinc/12/45/12/171124512.db2.gz NDILQXVACSSLIV-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM O=C([O-])c1cccc2ncnn12 82749792 171124868 /nfs/dbraw/zinc/12/48/68/171124868.db2.gz QNNGMDQOCYQRME-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM O=C([O-])c1n[nH]c2c1CCO2 82842882 171125188 /nfs/dbraw/zinc/12/51/88/171125188.db2.gz YCRWSEXDMMDFIS-UHFFFAOYSA-N -1 0 154.125 0.043 50 0 ACAARM O=C([O-])c1ncn2c1CCCC2 82851844 171125426 /nfs/dbraw/zinc/12/54/26/171125426.db2.gz KTNSTKIQHRRDKI-UHFFFAOYSA-N -1 0 166.180 0.918 50 0 ACAARM O=C([O-])c1ccccc1-n1ccnn1 82880849 171126903 /nfs/dbraw/zinc/12/69/03/171126903.db2.gz HBAONQJODJLDTG-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM O=C([O-])[C@H]1[C@H]2CCOC[C@H]21 83267724 171128741 /nfs/dbraw/zinc/12/87/41/171128741.db2.gz ASUKEWRBGZOLAH-JKUQZMGJSA-N -1 0 142.154 0.354 50 0 ACAARM O=C([O-])Cc1ccc(O)cn1 83268331 171128768 /nfs/dbraw/zinc/12/87/68/171128768.db2.gz BZRCUHNZOAAEGU-UHFFFAOYSA-N -1 0 153.137 0.414 50 0 in-vitro ACAARM O=C([O-])c1nnc(C(F)(F)F)o1 83274577 171129234 /nfs/dbraw/zinc/12/92/34/171129234.db2.gz XPLONTOEZSMACT-UHFFFAOYSA-N -1 0 182.057 0.787 50 0 ACAARM O=C([O-])c1ccn(CCF)n1 83823375 171130952 /nfs/dbraw/zinc/13/09/52/171130952.db2.gz CUOWNWHOEBDREB-UHFFFAOYSA-N -1 0 158.132 0.551 50 0 ACAARM CN(C)c1cnccc1C(=O)[O-] 84428339 171131316 /nfs/dbraw/zinc/13/13/16/171131316.db2.gz JMWNMSGVYCWLBT-UHFFFAOYSA-N -1 0 166.180 0.846 50 0 ACAARM O=C([O-])c1nnc2ccc(Cl)nn12 84233742 171131336 /nfs/dbraw/zinc/13/13/36/171131336.db2.gz QBNSNQPRFXHQJR-UHFFFAOYSA-N -1 0 198.569 0.476 50 0 in-vitro ACAARM O=C1N=Cc2cc([O-])ccc21 85343511 171131460 /nfs/dbraw/zinc/13/14/60/171131460.db2.gz SVYOHOKZTUIIMO-UHFFFAOYSA-N -1 0 147.133 0.965 50 0 ACAARM O=C([O-])CC1=CCOCC1 84230056 171131570 /nfs/dbraw/zinc/13/15/70/171131570.db2.gz HATZVAJENPPLIW-UHFFFAOYSA-N -1 0 142.154 0.808 50 0 in-vitro ACAARM O=Cc1ccc(CC(=O)[O-])[nH]1 45793548 171131579 /nfs/dbraw/zinc/13/15/79/171131579.db2.gz DWFQTXDHXLWUEU-UHFFFAOYSA-N -1 0 153.137 0.454 50 0 ACAARM O=C([O-])c1ncc(F)cn1 85219504 171131584 /nfs/dbraw/zinc/13/15/84/171131584.db2.gz BRHVWYOCJKRZBG-UHFFFAOYSA-N -1 0 142.089 0.314 50 0 in-vitro ACAARM C[C@@H]1OCCC[C@@H]1C(=O)[O-] 84249298 171131851 /nfs/dbraw/zinc/13/18/51/171131851.db2.gz XMLJYPBOFYNZTP-WDSKDSINSA-N -1 0 144.170 0.886 50 0 in-vitro ACAARM O=C([O-])c1cccc2nncn12 84329941 171131914 /nfs/dbraw/zinc/13/19/14/171131914.db2.gz OEIZLOMSYUPULT-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 in-vitro ACAARM CN(C)[C@@H](C(=O)[O-])c1cncn1C 85171895 171131969 /nfs/dbraw/zinc/13/19/69/171131969.db2.gz ODNDGSYWFCFBHR-SSDOTTSWSA-N -1 0 183.211 0.107 50 0 biogenic ACAARM O=C([O-])C1(CCO)CC1 86350411 171132191 /nfs/dbraw/zinc/13/21/91/171132191.db2.gz GDKIKUWNCYMSLZ-UHFFFAOYSA-N -1 0 130.143 0.234 50 0 in-vitro ACAARM O=C([O-])C[C@@H]1CC[C@H](O)C1 88189708 171133062 /nfs/dbraw/zinc/13/30/62/171133062.db2.gz IKGUMJUGKJCELW-RITPCOANSA-N -1 0 144.170 0.622 50 0 in-vitro ACAARM O=C([O-])C[C@H]1CC[C@H](O)C1 88189710 171133187 /nfs/dbraw/zinc/13/31/87/171133187.db2.gz IKGUMJUGKJCELW-WDSKDSINSA-N -1 0 144.170 0.622 50 0 in-vitro ACAARM O=C([O-])Cc1c[nH]ccc1=O 88189867 171133230 /nfs/dbraw/zinc/13/32/30/171133230.db2.gz IKKDNONKIDCTAP-UHFFFAOYSA-N -1 0 153.137 0.002 50 0 in-vitro ACAARM O=C([O-])C[C@@H]1CC[C@@H](O)C1 88189709 171133314 /nfs/dbraw/zinc/13/33/14/171133314.db2.gz IKGUMJUGKJCELW-PHDIDXHHSA-N -1 0 144.170 0.622 50 0 ACAARM CC(=O)Nc1c[nH]c(C)c1C(=O)[O-] 88613605 171133363 /nfs/dbraw/zinc/13/33/63/171133363.db2.gz TVORFSVQAWZXBW-UHFFFAOYSA-N -1 0 182.179 0.980 50 0 ACAARM O=C([O-])C[C@H]1CC[C@@H](O)C1 88189711 171133390 /nfs/dbraw/zinc/13/33/90/171133390.db2.gz IKGUMJUGKJCELW-NTSWFWBYSA-N -1 0 144.170 0.622 50 0 in-vitro ACAARM O=C([O-])c1ncnc2cc[nH]c12 89223711 171133711 /nfs/dbraw/zinc/13/37/11/171133711.db2.gz DMVIOVBHUPSACZ-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 ACAARM O=C([O-])c1ccc2n[nH]cc2n1 89219805 171133827 /nfs/dbraw/zinc/13/38/27/171133827.db2.gz MFPLNQVEJKPCCB-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 in-vitro ACAARM O=C([O-])c1ccn(C2CC2)n1 90412989 171133849 /nfs/dbraw/zinc/13/38/49/171133849.db2.gz JZQMSGVEUQXVNH-UHFFFAOYSA-N -1 0 152.153 0.916 50 0 ACAARM O=C([O-])C(F)(F)c1ncc[nH]1 90225731 171134109 /nfs/dbraw/zinc/13/41/09/171134109.db2.gz LRHDKYOKDBWODT-UHFFFAOYSA-N -1 0 162.095 0.586 50 0 ACAARM O=C([O-])c1ncn(-c2ccccn2)n1 91356152 171134837 /nfs/dbraw/zinc/13/48/37/171134837.db2.gz HPLFJBWLUZPHFX-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 in-vitro ACAARM CCN1C(=O)CC[C@H]1C(=O)[O-] 49452958 171135177 /nfs/dbraw/zinc/13/51/77/171135177.db2.gz AGWPBFFUIGQGJG-YFKPBYRVSA-N -1 0 157.169 0.082 50 0 ACAARM O=Cc1cccc(C(=O)[O-])n1 34215766 171135469 /nfs/dbraw/zinc/13/54/69/171135469.db2.gz DAUQNAWDINBWER-UHFFFAOYSA-N -1 0 151.121 0.592 50 0 in-vitro ACAARM O=C([O-])CC1(O)CCOCC1 52249147 171135555 /nfs/dbraw/zinc/13/55/55/171135555.db2.gz MYDOETMBFGJORC-UHFFFAOYSA-N -1 0 160.169 0.003 50 0 ACAARM O=C([O-])c1ccc2ncc(=O)[nH]c2c1 91693034 171135666 /nfs/dbraw/zinc/13/56/66/171135666.db2.gz LGEUOBVKRJATPX-UHFFFAOYSA-N -1 0 190.158 0.621 50 0 ACAARM COC1(C(=O)[O-])CCC1 95347985 171136094 /nfs/dbraw/zinc/13/60/94/171136094.db2.gz ZKGYKYOWKFMUGF-UHFFFAOYSA-N -1 0 130.143 0.640 50 0 in-vitro ACAARM O=C([O-])C1(c2ncccn2)CC1 95094315 171136284 /nfs/dbraw/zinc/13/62/84/171136284.db2.gz OMNPYYRVZCQDLE-UHFFFAOYSA-N -1 0 164.164 0.593 50 0 in-vitro ACAARM O=C([O-])C1(F)CCC1 95698621 171136597 /nfs/dbraw/zinc/13/65/97/171136597.db2.gz HNIHOFVDKWEICB-UHFFFAOYSA-N -1 0 118.107 0.963 50 0 in-vitro ACAARM O=S([O-])C(F)(F)F 95676570 171136920 /nfs/dbraw/zinc/13/69/20/171136920.db2.gz SFEBPWPPVGRFOA-UHFFFAOYSA-N -1 0 134.078 0.728 50 0 in-vitro ACAARM CC(=O)O[C@@H](C(=O)[O-])C(F)(F)F 95884036 171139513 /nfs/dbraw/zinc/13/95/13/171139513.db2.gz RQNWFOJRLGQIQC-VKHMYHEASA-N -1 0 186.085 0.565 50 0 in-vitro ACAARM O=C([O-])c1n[nH]cc1F 95870698 171139731 /nfs/dbraw/zinc/13/97/31/171139731.db2.gz WCXNFMBCBLMCDP-UHFFFAOYSA-N -1 0 130.078 0.247 50 0 in-vitro ACAARM O=C([O-])CC1(O)CCC(O)CC1 95910614 171139855 /nfs/dbraw/zinc/13/98/55/171139855.db2.gz LHDVONJKFJRQTI-UHFFFAOYSA-N -1 0 174.196 0.127 50 0 biogenic,in-vitro ACAARM O=S([O-])C1CCOCC1 95884056 171139933 /nfs/dbraw/zinc/13/99/33/171139933.db2.gz MEDKVMNFEUHPIK-UHFFFAOYSA-N -1 0 150.199 0.387 50 0 ACAARM O=C([O-])CC1OCCCO1 95884114 171139995 /nfs/dbraw/zinc/13/99/95/171139995.db2.gz JFSGHJWNQBTIFE-UHFFFAOYSA-N -1 0 146.142 0.224 50 0 in-vitro ACAARM CC(C)(C)[C@@H](CO)C(=O)[O-] 95883508 171140022 /nfs/dbraw/zinc/14/00/22/171140022.db2.gz NOXMGVWXKGFZHA-YFKPBYRVSA-N -1 0 146.186 0.726 50 0 in-vitro ACAARM O=C([O-])C1(CO)CCC1 95915273 171140472 /nfs/dbraw/zinc/14/04/72/171140472.db2.gz LVJOUTSTBBXGQS-UHFFFAOYSA-N -1 0 130.143 0.234 50 0 ACAARM CCC1(C(=O)[O-])COC(=O)OC1 95919635 171140736 /nfs/dbraw/zinc/14/07/36/171140736.db2.gz AYRSUXUJHZAWRN-UHFFFAOYSA-N -1 0 174.152 0.634 50 0 ACAARM O=C([O-])c1cccn(C(F)F)c1=O 96024014 171141120 /nfs/dbraw/zinc/14/11/20/171141120.db2.gz QQASNCBWNOWEGS-UHFFFAOYSA-N -1 0 189.117 0.942 50 0 in-vitro ACAARM NC(=O)c1ccccc1CCC(=O)[O-] 98210067 171143036 /nfs/dbraw/zinc/14/30/36/171143036.db2.gz NPFASVOXDYMQKM-UHFFFAOYSA-N -1 0 193.202 0.803 50 0 in-vitro ACAARM O=C([O-])c1ccn(CC2CC2)c(=O)c1 98214090 171143095 /nfs/dbraw/zinc/14/30/95/171143095.db2.gz CDWYULSCTWVIGE-UHFFFAOYSA-N -1 0 193.202 0.957 50 0 ACAARM O=C([O-])c1ccnc2[nH]c(=O)[nH]c12 98210052 171143140 /nfs/dbraw/zinc/14/31/40/171143140.db2.gz GHJRWWNBBBLJQO-UHFFFAOYSA-N -1 0 179.135 0.362 50 0 in-vitro ACAARM O=C([O-])C(F)(F)C(=O)C1CC1 98210172 171143144 /nfs/dbraw/zinc/14/31/44/171143144.db2.gz QOCHWUBCFLGEGX-UHFFFAOYSA-N -1 0 164.107 0.685 50 0 in-vitro ACAARM C[C@H]1OC(=O)C(O)=C1[O-] 100027555 171143309 /nfs/dbraw/zinc/14/33/09/171143309.db2.gz ASEPVSZWYGTTAB-UWTATZPHSA-N -1 0 130.099 0.259 50 0 ACAARM CCCCOC(=O)/C=C\C(=O)[O-] 100018115 171143339 /nfs/dbraw/zinc/14/33/39/171143339.db2.gz UTOVMEACOLCUCK-PLNGDYQASA-N -1 0 172.180 0.971 50 0 ACAARM C[C@@H]1OC(=O)C(O)=C1[O-] 100027558 171143381 /nfs/dbraw/zinc/14/33/81/171143381.db2.gz ASEPVSZWYGTTAB-REOHCLBHSA-N -1 0 130.099 0.259 50 0 in-vitro ACAARM O=C([O-])CC1=CSC2=NCCN12 100020326 171143385 /nfs/dbraw/zinc/14/33/85/171143385.db2.gz KYLGVTXSFSDBGX-UHFFFAOYSA-N -1 0 184.220 0.721 50 0 in-vitro ACAARM COc1ccccc1-c1cc(=O)[nH][n-]1 100028471 171143415 /nfs/dbraw/zinc/14/34/15/171143415.db2.gz PTRBUAZKUXKQRB-UHFFFAOYSA-N -1 0 190.202 0.919 50 0 ACAARM O=C([O-])c1cccc2c1NC(=O)[C@@H]2O 100125332 171143557 /nfs/dbraw/zinc/14/35/57/171143557.db2.gz RRMXUIUCRKQECQ-SSDOTTSWSA-N -1 0 193.158 0.370 50 0 ACAARM NC1=C(C(=O)[O-])CCCC1 100080260 171143724 /nfs/dbraw/zinc/14/37/24/171143724.db2.gz DKLKZOIVBZXREC-UHFFFAOYSA-N -1 0 141.170 0.858 50 0 ACAARM O=c1c(Cl)cnc2[n-]cnn12 100484036 171145073 /nfs/dbraw/zinc/14/50/73/171145073.db2.gz RTBFJLXECSQGAW-UHFFFAOYSA-N -1 0 170.559 0.071 50 0 in-vitro ACAARM O=S([O-])C(F)F 101740575 171145787 /nfs/dbraw/zinc/14/57/87/171145787.db2.gz PFTYKBCYTNZWCX-UHFFFAOYSA-N -1 0 116.088 0.431 50 0 in-vitro ACAARM O=C([O-])C[C@H]1[C@@H]2COC[C@@H]21 104697089 171148281 /nfs/dbraw/zinc/14/82/81/171148281.db2.gz UYSCSVKDPCUZBY-STNDOWJSSA-N -1 0 142.154 0.354 50 0 ACAARM O=C([O-])c1noc2ncccc12 107073710 171149851 /nfs/dbraw/zinc/14/98/51/171149851.db2.gz JXUYRARGOQDINZ-UHFFFAOYSA-N -1 0 164.120 0.921 50 0 in-vitro ACAARM O=C([O-])C1(CF)CCOCC1 107120068 171149988 /nfs/dbraw/zinc/14/99/88/171149988.db2.gz DWUGJEHXFKHTNY-UHFFFAOYSA-N -1 0 162.160 0.837 50 0 ACAARM O=C([O-])C1(CF)CC1 107114470 171150133 /nfs/dbraw/zinc/15/01/33/171150133.db2.gz CABMDYLYCCWFMX-UHFFFAOYSA-N -1 0 118.107 0.821 50 0 in-vitro ACAARM O=C([O-])[C@]1(F)CCOC1 108280580 171150651 /nfs/dbraw/zinc/15/06/51/171150651.db2.gz BPEYDXDTBSVSCQ-YFKPBYRVSA-N -1 0 134.106 0.200 50 0 in-vitro ACAARM O=C([O-])[C@H]1[C@H]2SC=C[C@H]21 108454588 171150847 /nfs/dbraw/zinc/15/08/47/171150847.db2.gz YOJGUMOABUROBG-LMVFSUKVSA-N -1 0 142.179 0.946 50 0 ACAARM O=C([O-])[C@@]1(F)CCOC1 108280584 171150956 /nfs/dbraw/zinc/15/09/56/171150956.db2.gz BPEYDXDTBSVSCQ-RXMQYKEDSA-N -1 0 134.106 0.200 50 0 in-vitro ACAARM CN1C(=O)CC[C@]1(C)C(=O)[O-] 116598930 171156155 /nfs/dbraw/zinc/15/61/55/171156155.db2.gz DAGWRHWPWBJGMA-SSDOTTSWSA-N -1 0 157.169 0.082 50 0 biogenic ACAARM O=C([O-])C[C@]1(O)CC[C@H](O)CC1 238760633 171156427 /nfs/dbraw/zinc/15/64/27/171156427.db2.gz LHDVONJKFJRQTI-FKQCQYRASA-N -1 0 174.196 0.127 50 0 biogenic ACAARM O=C([O-])c1nnc2ccc(F)cn12 238712856 171156759 /nfs/dbraw/zinc/15/67/59/171156759.db2.gz WMJFGPOUBBEUFJ-UHFFFAOYSA-N -1 0 181.126 0.567 50 0 ACAARM O=C([O-])c1nnc2c(F)cccn12 238712829 171156955 /nfs/dbraw/zinc/15/69/55/171156955.db2.gz ZDJXNKXFFSYTSJ-UHFFFAOYSA-N -1 0 181.126 0.567 50 0 ACAARM O=c1oc2c(O)cccc2c([O-])c1O 18453 171159221 /nfs/dbraw/zinc/15/92/21/171159221.db2.gz OJIYXYUCRVFSRV-UHFFFAOYSA-N -1 0 194.142 0.910 50 0 biogenic,in-vitro ACAARM O=C([O-])CC(=O)OCc1ccncc1 140148599 171159724 /nfs/dbraw/zinc/15/97/24/171159724.db2.gz CJKRTWMNQGAEKR-UHFFFAOYSA-N -1 0 195.174 0.600 50 0 ACAARM Nc1c(C(=O)[O-])ccnc1F 140918959 171159862 /nfs/dbraw/zinc/15/98/62/171159862.db2.gz AUEOFTLSCRMDSI-UHFFFAOYSA-N -1 0 156.116 0.501 50 0 ACAARM O=c1cc(C(F)F)nc2[n-]cnn12 100803431 171159966 /nfs/dbraw/zinc/15/99/66/171159966.db2.gz RLKMNQGQPSTGAH-UHFFFAOYSA-N -1 0 186.121 0.355 50 0 ACAARM O=C([O-])CC1(O)Cc2ccccc2C1 52249152 171162260 /nfs/dbraw/zinc/16/22/60/171162260.db2.gz JYWSWLFHXXYOOH-UHFFFAOYSA-N -1 0 192.214 0.991 50 0 ACAARM O=C([O-])CCC(=O)OCCCCO 2835858 171163551 /nfs/dbraw/zinc/16/35/51/171163551.db2.gz KCROXMKUVBDUMP-UHFFFAOYSA-N -1 0 190.195 0.167 50 0 ACAARM O=C([O-])c1ccc2c(n1)OCCO2 108293489 171167655 /nfs/dbraw/zinc/16/76/55/171167655.db2.gz SQYSSECTRFWJFS-UHFFFAOYSA-N -1 0 181.147 0.551 50 0 in-vitro ACAARM COc1ccccc1NC(=O)C(=O)[O-] 16849642 171167761 /nfs/dbraw/zinc/16/77/61/171167761.db2.gz SZELSBIQGGTLAH-UHFFFAOYSA-N -1 0 195.174 0.718 50 0 ACAARM O=C([O-])C(=O)Nc1cccnc1 20204707 171168943 /nfs/dbraw/zinc/16/89/43/171168943.db2.gz WUYWZTQKSABHSR-UHFFFAOYSA-N -1 0 166.136 0.105 50 0 ACAARM O=C([O-])c1noc2c1C(=O)CCC2 82396209 171170412 /nfs/dbraw/zinc/17/04/12/171170412.db2.gz AJLQUCOMNICUNK-UHFFFAOYSA-N -1 0 181.147 0.892 50 0 ACAARM O=C([O-])c1onc2ncccc12 82404428 171171455 /nfs/dbraw/zinc/17/14/55/171171455.db2.gz BODGDGQIWADRBS-UHFFFAOYSA-N -1 0 164.120 0.921 50 0 ACAARM O=C([O-])c1nnc2ccccn12 20267995 171171508 /nfs/dbraw/zinc/17/15/08/171171508.db2.gz OIPIELUKBZODKD-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 ACAARM O=C([O-])c1[nH]nc2c1CCCN2 82402669 171171610 /nfs/dbraw/zinc/17/16/10/171171610.db2.gz HROYYDWPBIVSOU-UHFFFAOYSA-N -1 0 167.168 0.466 50 0 ACAARM O=C([O-])CCC(=O)C(F)(F)F 21981518 171172296 /nfs/dbraw/zinc/17/22/96/171172296.db2.gz JUYJVMZMNMXMCE-UHFFFAOYSA-N -1 0 170.086 0.983 50 0 in-vitro ACAARM O=C([O-])CC(=O)C(F)(F)F 22011090 171172349 /nfs/dbraw/zinc/17/23/49/171172349.db2.gz LIQBKSIZAXKCPA-UHFFFAOYSA-N -1 0 156.059 0.593 50 0 ACAARM O=C([O-])c1nccnc1OCC1CC1 54553317 171173801 /nfs/dbraw/zinc/17/38/01/171173801.db2.gz DIWMHQIDLGVRER-UHFFFAOYSA-N -1 0 194.190 0.964 50 0 ACAARM O=C([O-])c1nc(Cl)ncc1F 205632191 171174760 /nfs/dbraw/zinc/17/47/60/171174760.db2.gz DDCOSFCREKKHNG-UHFFFAOYSA-N -1 0 176.534 0.967 50 0 ACAARM O=C([O-])c1ncc2n1CCCC2 82851843 171176289 /nfs/dbraw/zinc/17/62/89/171176289.db2.gz QZXMUJXWSSSIBH-UHFFFAOYSA-N -1 0 166.180 0.918 50 0 in-vitro ACAARM O=C([O-])c1nnc2sccn12 58020979 171182098 /nfs/dbraw/zinc/18/20/98/171182098.db2.gz MNNOQODVUSHBSQ-UHFFFAOYSA-N -1 0 169.165 0.489 50 0 ACAARM CC(C)N(C)C(=O)CCC(=O)[O-] 22209447 171182360 /nfs/dbraw/zinc/18/23/60/171182360.db2.gz DVYCMKHWPGTXSP-UHFFFAOYSA-N -1 0 173.212 0.718 50 0 ACAARM CN(C)[C@@H](C(=O)[O-])c1ccn(C)n1 218776602 171182597 /nfs/dbraw/zinc/18/25/97/171182597.db2.gz VUHOPSXHXVYCNZ-SSDOTTSWSA-N -1 0 183.211 0.107 50 0 biogenic ACAARM CN1C(=O)CC[C@@]1(C)C(=O)[O-] 218775974 171182606 /nfs/dbraw/zinc/18/26/06/171182606.db2.gz DAGWRHWPWBJGMA-ZETCQYMHSA-N -1 0 157.169 0.082 50 0 biogenic ACAARM O=C1CN2C=C(C(=O)[O-])C=CC2=N1 225855253 171183593 /nfs/dbraw/zinc/18/35/93/171183593.db2.gz SNBMCJOFSMEAOC-UHFFFAOYSA-N -1 0 178.147 0.738 50 0 in-vitro ACAARM CN(C)C(=O)CC(C)(C)C(=O)[O-] 34174327 171184310 /nfs/dbraw/zinc/18/43/10/171184310.db2.gz DKDFLSFWZUWQDN-UHFFFAOYSA-N -1 0 173.212 0.576 50 0 ACAARM CC(=O)Nc1c[nH]c(C(=O)[O-])c1 95933576 171185747 /nfs/dbraw/zinc/18/57/47/171185747.db2.gz HWOPQOGMJNRCEW-UHFFFAOYSA-N -1 0 168.152 0.671 50 0 ACAARM [S-]c1ccccc1-n1cnnn1 96306188 171185751 /nfs/dbraw/zinc/18/57/51/171185751.db2.gz GYIBRRJMZVREMV-UHFFFAOYSA-N -1 0 178.220 0.951 50 0 ACAARM O=C1[N-]C(=O)C(F)(F)c2ncccc21 238672073 171186312 /nfs/dbraw/zinc/18/63/12/171186312.db2.gz YBIJKYHTXXIZLR-UHFFFAOYSA-N -1 0 198.128 0.443 50 0 in-vitro ACAARM CC(C)C(=O)C(F)(F)C(=O)[O-] 238853898 171186576 /nfs/dbraw/zinc/18/65/76/171186576.db2.gz LQBHKQOBJSGXJC-UHFFFAOYSA-N -1 0 166.123 0.931 50 0 in-vitro ACAARM CC(=O)OC12CC(C(=O)[O-])(C1)C2 238134997 171186701 /nfs/dbraw/zinc/18/67/01/171186701.db2.gz LFEBEDJATCFMRD-UHFFFAOYSA-N -1 0 170.164 0.557 50 0 ACAARM O=C([O-])CC1CC(=O)C1 98090847 171186725 /nfs/dbraw/zinc/18/67/25/171186725.db2.gz KFBADNJELGIOTE-UHFFFAOYSA-N -1 0 128.127 0.440 50 0 in-vitro ACAARM O=C([O-])c1nccc(OCC2CC2)n1 255187784 171187470 /nfs/dbraw/zinc/18/74/70/171187470.db2.gz GTGNRAMMTSRSSQ-UHFFFAOYSA-N -1 0 194.190 0.964 50 0 ACAARM O=C([O-])c1nnc2cccc(F)n12 255187779 171187655 /nfs/dbraw/zinc/18/76/55/171187655.db2.gz GSWZZOVNGUBYLE-UHFFFAOYSA-N -1 0 181.126 0.567 50 0 ACAARM O=C([O-])c1nc2[nH]cnc2cc1O 244983882 171187658 /nfs/dbraw/zinc/18/76/58/171187658.db2.gz IUXUUANPGSFANU-UHFFFAOYSA-N -1 0 179.135 0.362 50 0 ACAARM CN(C)[C@@H](C(=O)[O-])c1ccccn1 77268249 171196130 /nfs/dbraw/zinc/19/61/30/171196130.db2.gz FKDQUOQSYLHCDG-MRVPVSSYSA-N -1 0 180.207 0.769 50 0 ACAARM O=C([O-])c1ccnc2n[nH]cc12 59524107 171196854 /nfs/dbraw/zinc/19/68/54/171196854.db2.gz YYFCUONIEOBXOD-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 ACAARM O=C([O-])c1ncns1 59758155 171196890 /nfs/dbraw/zinc/19/68/90/171196890.db2.gz ZYTGVJRWEWYIKM-UHFFFAOYSA-N -1 0 130.128 0.236 50 0 ACAARM O=C([O-])c1ncncc1F 230539904 171197062 /nfs/dbraw/zinc/19/70/62/171197062.db2.gz BUAINBFPJHSRSD-UHFFFAOYSA-N -1 0 142.089 0.314 50 0 ACAARM O=C([O-])c1ccnc(OCC2CC2)n1 231956331 171199023 /nfs/dbraw/zinc/19/90/23/171199023.db2.gz FNQXPXQUYOQPFE-UHFFFAOYSA-N -1 0 194.190 0.964 50 0 ACAARM O=C([O-])c1cccc(=O)n1CC1CC1 98214106 171200113 /nfs/dbraw/zinc/20/01/13/171200113.db2.gz QSHLSJXLGXSZKT-UHFFFAOYSA-N -1 0 193.202 0.957 50 0 ACAARM O=C([O-])c1ncccc1OC1COC1 98214147 171200287 /nfs/dbraw/zinc/20/02/87/171200287.db2.gz VLEFACHFHSNYGF-UHFFFAOYSA-N -1 0 195.174 0.557 50 0 ACAARM O=C1C=C([O-])C=C2OCC(=O)C(O)=C12 14775992 171201766 /nfs/dbraw/zinc/20/17/66/171201766.db2.gz OZNMEZAXFKUCPN-UHFFFAOYSA-N -1 0 194.142 0.910 50 0 biogenic,in-vitro ACAARM O=C([O-])[C@@H]1[C@@H]2C=CC[C@@H]21 5031318 171204989 /nfs/dbraw/zinc/20/49/89/171204989.db2.gz KAUUWVPNBGEFOG-NGJCXOISSA-N -1 0 124.139 0.893 50 0 ACAARM O=C([O-])c1ccc[n+]([O-])c1 1872 171206191 /nfs/dbraw/zinc/20/61/91/171206191.db2.gz FJCFFCXMEXZEIM-UHFFFAOYSA-N -1 0 139.110 0.018 50 0 world ACAARM O=C([O-])CC12C3C4C5C3C1C5C42 1626435 171207449 /nfs/dbraw/zinc/20/74/49/171207449.db2.gz GUEONBQYTUWHRR-UHFFFAOYSA-N -1 0 162.188 0.829 50 0 ACAARM O=C([O-])[C@@]12CC[C@@H](CC1=O)C2 1854901 171207863 /nfs/dbraw/zinc/20/78/63/171207863.db2.gz ZKMOOBXRINLMKZ-YLWLKBPMSA-N -1 0 154.165 0.830 50 0 ACAARM O=C([O-])[C@@H]1[C@H]2C=CC[C@@H]12 1709939 171208169 /nfs/dbraw/zinc/20/81/69/171208169.db2.gz KAUUWVPNBGEFOG-KVQBGUIXSA-N -1 0 124.139 0.893 50 0 ACAARM O=C([O-])[C@@H]1[C@H]2CCO[C@H]21 101275768 171211204 /nfs/dbraw/zinc/21/12/04/171211204.db2.gz WWOUNQUZFPEFBG-UOWFLXDJSA-N -1 0 128.127 0.106 50 0 in-vitro ACAARM O=C([O-])C12C3C4C5C3C1C5C42 34596311 171212265 /nfs/dbraw/zinc/21/22/65/171212265.db2.gz NVBIDTXRBMYRGD-UHFFFAOYSA-N -1 0 148.161 0.439 50 0 ACAARM O=C([O-])C1(Cl)CC1 34353839 171212475 /nfs/dbraw/zinc/21/24/75/171212475.db2.gz RSSNICRIXPNUQK-UHFFFAOYSA-N -1 0 120.535 0.842 50 0 in-vitro ACAARM CC(=O)OC(C)(C)C(=O)[O-] 1599493 171214846 /nfs/dbraw/zinc/21/48/46/171214846.db2.gz NIWFXRKHWKGFMT-UHFFFAOYSA-N -1 0 146.142 0.413 50 0 in-vitro ACAARM C=C(Cl)C(=O)[O-] 1627212 171214953 /nfs/dbraw/zinc/21/49/53/171214953.db2.gz SZTBMYHIYNGYIA-UHFFFAOYSA-N -1 0 106.508 0.824 50 0 in-vitro ACAARM O=C([O-])c1cccc[n+]1[O-] 331776 171215201 /nfs/dbraw/zinc/21/52/01/171215201.db2.gz FHYMLBVGNFVFBT-UHFFFAOYSA-N -1 0 139.110 0.018 50 0 in-vitro ACAARM Cn1nccc1C(=O)[O-] 1049740 171215305 /nfs/dbraw/zinc/21/53/05/171215305.db2.gz JREJQAWGQCMSIY-UHFFFAOYSA-N -1 0 126.115 0.118 50 0 in-vitro ACAARM CC(=O)Nc1ccc(C(=O)[O-])c(N)c1 4535643 171215405 /nfs/dbraw/zinc/21/54/05/171215405.db2.gz IFQWBWVICSDDSO-UHFFFAOYSA-N -1 0 194.190 0.925 50 0 in-vitro ACAARM O=C([O-])c1occc(=O)c1O 26973446 171215611 /nfs/dbraw/zinc/21/56/11/171215611.db2.gz XZUDOWCTKOXYCZ-UHFFFAOYSA-N -1 0 156.093 0.044 50 0 ACAARM O=C([O-])C[C@H]1COC(=O)C1 14724381 171216182 /nfs/dbraw/zinc/21/61/82/171216182.db2.gz OLUFKMOMLQRPFO-SCSAIBSYSA-N -1 0 144.126 0.024 50 0 in-vitro ACAARM O=C([O-])CC(=O)Nc1ccccc1O 90636183 171224328 /nfs/dbraw/zinc/22/43/28/171224328.db2.gz TXXGQRAXXNILFB-UHFFFAOYSA-N -1 0 195.174 0.805 50 0 ACAARM CO[C@@H](C(=O)[O-])[C@H]1CCCOC1 160606653 344171541 /nfs/dbraw/zinc/17/15/41/344171541.db2.gz LDPJHBQQZAVYLA-NKWVEPMBSA-N -1 0 174.196 0.513 50 0 ACAARM CO[C@H](C(=O)[O-])[C@H]1CCCOC1 160606499 344171547 /nfs/dbraw/zinc/17/15/47/344171547.db2.gz LDPJHBQQZAVYLA-BQBZGAKWSA-N -1 0 174.196 0.513 50 0 ACAARM [O-]c1cnn(CC(F)F)c1 161880110 344200094 /nfs/dbraw/zinc/20/00/94/344200094.db2.gz QJXRBBINZQXWEY-UHFFFAOYSA-N -1 0 148.112 0.854 50 0 ACAARM Cn1[n-]c(-c2ccco2)cc1=O 161875743 344200107 /nfs/dbraw/zinc/20/01/07/344200107.db2.gz XIJFXPWOHZJPTF-UHFFFAOYSA-N -1 0 164.164 0.846 50 0 in-vitro ACAARM O=C([O-])Cc1cc[nH]c(=O)c1 203967755 344368738 /nfs/dbraw/zinc/36/87/38/344368738.db2.gz LSMRYOGIHHCHQD-UHFFFAOYSA-N -1 0 153.137 0.002 50 0 ACAARM CN(C)[C@H](C(=O)[O-])c1ccn(C)n1 218776694 344416277 /nfs/dbraw/zinc/41/62/77/344416277.db2.gz VUHOPSXHXVYCNZ-ZETCQYMHSA-N -1 0 183.211 0.107 50 0 biogenic ACAARM C[C@]1(C(=O)[O-])CCC(=O)N1C1CC1 218776089 344416303 /nfs/dbraw/zinc/41/63/03/344416303.db2.gz MROMYCSOSHTFJC-SECBINFHSA-N -1 0 183.207 0.615 50 0 biogenic ACAARM CC[C@H](C(=O)[O-])n1cnc(Cl)n1 223250239 344458623 /nfs/dbraw/zinc/45/86/23/344458623.db2.gz YODKHZVEPYTFJK-SCSAIBSYSA-N -1 0 189.602 0.967 50 0 ACAARM O=C([O-])c1ccc2c(c1O)OCO2 32204165 190610504 /nfs/dbraw/zinc/61/05/04/190610504.db2.gz SBMAXSKHTYXTKD-UHFFFAOYSA-N -1 0 182.131 0.819 50 0 ACAARM CC(C)O[C@@]1(C(=O)[O-])CCOC1 259696559 190613826 /nfs/dbraw/zinc/61/38/26/190613826.db2.gz KCBQLROLGFBFSA-QMMMGPOBSA-N -1 0 174.196 0.655 50 0 ACAARM CC(C)O[C@]1(C(=O)[O-])CCOC1 259696551 190613829 /nfs/dbraw/zinc/61/38/29/190613829.db2.gz KCBQLROLGFBFSA-MRVPVSSYSA-N -1 0 174.196 0.655 50 0 ACAARM O=C([O-])Cc1ccc2[nH][nH]c(=O)c2c1 257891759 344943203 /nfs/dbraw/zinc/94/32/03/344943203.db2.gz XFHCLXCNPXVNJP-UHFFFAOYSA-N -1 0 192.174 0.896 50 0 ACAARM CCSC1=C(Cl)C(=O)NC1=O 3130402 204019851 /nfs/dbraw/zinc/01/98/51/204019851.db2.gz JASVRVQJVGLXGI-UHFFFAOYSA-N -1 0 191.639 0.846 50 0 ACAARM CC1(C)[C@H](C(N)=O)CC[C@@]1(C)C(=O)[O-] 5447399 207351147 /nfs/dbraw/zinc/35/11/47/207351147.db2.gz NPCHNZVQOCCEIW-WKEGUHRASA-N -1 0 199.250 0.999 50 0 in-vitro ACAARM O=C([O-])c1nccnc1N1CCCC1 16124605 207351701 /nfs/dbraw/zinc/35/17/01/207351701.db2.gz BAVLMYRKIIYFRG-UHFFFAOYSA-N -1 0 193.206 0.775 50 0 ACAARM O=C([O-])c1nccnc1-n1ccnc1 16124602 207351712 /nfs/dbraw/zinc/35/17/12/207351712.db2.gz CRPWLCYSHYRTIA-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 ACAARM O=C([O-])c1[nH]cc(F)c1F 45795825 207352266 /nfs/dbraw/zinc/35/22/66/207352266.db2.gz ROPLWPKNISNOGV-UHFFFAOYSA-N -1 0 147.080 0.991 50 0 ACAARM O=C([O-])[C@]1(O)CCc2ccccc2C1 40734172 207352283 /nfs/dbraw/zinc/35/22/83/207352283.db2.gz GHHSTVPLXLITDV-NSHDSACASA-N -1 0 192.214 0.991 50 0 in-vitro ACAARM O=C([O-])[C@@]1(O)CCc2ccccc2C1 40734169 207352300 /nfs/dbraw/zinc/35/23/00/207352300.db2.gz GHHSTVPLXLITDV-LLVKDONJSA-N -1 0 192.214 0.991 50 0 in-vitro ACAARM O=C([O-])[C@H]1C[C@H](F)C1 307677434 346177945 /nfs/dbraw/zinc/17/79/45/346177945.db2.gz LQXHCYIDZUPZNK-JPYJGEKTSA-N -1 0 118.107 0.819 50 0 ACAARM CC(C)[C@@H]1CNC(=O)[C@@H](C(=O)[O-])C1 521400545 346710271 /nfs/dbraw/zinc/71/02/71/346710271.db2.gz LKPCHHHGMFJZLO-BQBZGAKWSA-N -1 0 185.223 0.479 50 0 ACAARM Nc1cnc2cc(C(=O)[O-])cnc2c1 584907068 346752974 /nfs/dbraw/zinc/75/29/74/346752974.db2.gz DRTLZSZLSANJPO-UHFFFAOYSA-N -1 0 189.174 0.910 50 0 ACAARM O=C([O-])C[C@@H]1COC(=O)C1 14724379 219805273 /nfs/dbraw/zinc/80/52/73/219805273.db2.gz OLUFKMOMLQRPFO-BYPYZUCNSA-N -1 0 144.126 0.024 50 0 in-vitro ACAARM O=c1[nH]c2ccc([O-])cc2c(=O)o1 2569655 351312134 /nfs/dbraw/zinc/31/21/34/351312134.db2.gz JYDXUDOZEQAXBH-UHFFFAOYSA-N -1 0 179.131 0.187 50 0 in-vitro ACAARM C[C@@H]1Oc2ccccc2C(=O)[N-]C1=O 5533079 351345167 /nfs/dbraw/zinc/34/51/67/351345167.db2.gz LOVMZNJEAZNTAA-LURJTMIESA-N -1 0 191.186 0.724 50 0 ACAARM O=S(=O)([O-])CC(F)(F)F 33505698 351431510 /nfs/dbraw/zinc/43/15/10/351431510.db2.gz XGMDYIYCKWMWLY-UHFFFAOYSA-N -1 0 164.104 0.437 50 0 in-vitro ACAARM O=c1nc[nH]c2cscc12 34726324 351444401 /nfs/dbraw/zinc/44/44/01/351444401.db2.gz UIZSORGUVRFSTA-UHFFFAOYSA-N -1 0 152.178 0.985 50 0 ACAARM O=Cc1cc(C(=O)[O-])ccn1 82046548 351634107 /nfs/dbraw/zinc/63/41/07/351634107.db2.gz JNVLSIKRVYZKBP-UHFFFAOYSA-N -1 0 151.121 0.592 50 0 in-vitro ACAARM CCOc1cnc(C(=O)[O-])cn1 70582532 351603923 /nfs/dbraw/zinc/60/39/23/351603923.db2.gz LQMBFTKKBNTWEF-UHFFFAOYSA-N -1 0 168.152 0.574 50 0 in-vitro ACAARM O=Cc1c([O-])nc2ccccn2c1=O 100021190 351687094 /nfs/dbraw/zinc/68/70/94/351687094.db2.gz VMVJCJRSIVYTHP-UHFFFAOYSA-N -1 0 190.158 0.213 50 0 ACAARM COc1ccccc1[C@@H](O)C(=O)[O-] 403019 229142332 /nfs/dbraw/zinc/14/23/32/229142332.db2.gz HNYBRPOTLDAYRG-MRVPVSSYSA-N -1 0 182.175 0.813 50 0 ACAARM O=C([O-])CCC(=O)N1CCCC1 397852 229142343 /nfs/dbraw/zinc/14/23/43/229142343.db2.gz ADSJBLXBDQWPHY-UHFFFAOYSA-N -1 0 171.196 0.474 50 0 in-vitro ACAARM CO[C@@H](C)CC(=O)[O-] 397922 229142357 /nfs/dbraw/zinc/14/23/57/229142357.db2.gz MXJDPWXQIVDAPH-BYPYZUCNSA-N -1 0 118.132 0.496 50 0 in-vitro ACAARM O=C([O-])c1ccnc2[nH]cnc12 1588279 229142497 /nfs/dbraw/zinc/14/24/97/229142497.db2.gz CEZJOKOKGRAPMR-UHFFFAOYSA-N -1 0 163.136 0.656 50 0 in-vitro ACAARM O=C([O-])c1ccccc1-n1cncn1 20080188 229143018 /nfs/dbraw/zinc/14/30/18/229143018.db2.gz INJKHFHZWYNONQ-UHFFFAOYSA-N -1 0 189.174 0.966 50 0 in-vitro ACAARM O=c1nc(C2CC2)[n-]o1 51690986 229144028 /nfs/dbraw/zinc/14/40/28/229144028.db2.gz QMGWSHRKLCKRBV-UHFFFAOYSA-N -1 0 126.115 0.653 50 0 in-vitro ACAARM CC(=O)OCCC(=O)[O-] 14507045 325597345 /nfs/dbraw/zinc/59/73/45/325597345.db2.gz RFEXARYJXBYPLD-UHFFFAOYSA-N -1 0 132.115 0.024 50 0 ACAARM CCO/C=C/C(=O)[O-] 1585599 325595236 /nfs/dbraw/zinc/59/52/36/325595236.db2.gz SYMAGJYJMLUEQE-ONEGZZNKSA-N -1 0 116.116 0.621 50 0 in-vitro ACAARM CC(=O)O[C@@H](C(=O)[O-])C(C)C 14488952 325597490 /nfs/dbraw/zinc/59/74/90/325597490.db2.gz SHYABMSJIGYKIG-ZCFIWIBFSA-N -1 0 160.169 0.659 50 0 in-vitro ACAARM COCCCn1cc(C(=O)[O-])cn1 37754001 325600396 /nfs/dbraw/zinc/60/03/96/325600396.db2.gz IAJAJDJZGGZFFQ-UHFFFAOYSA-N -1 0 184.195 0.618 50 0 ACAARM Cn1c(C(=O)[O-])nc2ncccc21 39116681 325601044 /nfs/dbraw/zinc/60/10/44/325601044.db2.gz GAERHPYUMWFUPX-UHFFFAOYSA-N -1 0 177.163 0.667 50 0 ACAARM O=C([O-])c1cnc2ccc(=O)[nH]c2c1 84308565 325609661 /nfs/dbraw/zinc/60/96/61/325609661.db2.gz ROCSLKUJNBIKMI-UHFFFAOYSA-N -1 0 190.158 0.621 50 0 ACAARM COc1cc(CC(=O)[O-])ccc1N 104459299 325617537 /nfs/dbraw/zinc/61/75/37/325617537.db2.gz NLQUGXNBGZREQP-UHFFFAOYSA-N -1 0 181.191 0.905 50 0 ACAARM O=C1C=C([O-])C12CCOCC2 104677802 325618023 /nfs/dbraw/zinc/61/80/23/325618023.db2.gz ODRKWEAZLVDHNM-UHFFFAOYSA-N -1 0 154.165 0.325 50 0 in-vitro ACAARM C[C@H](CF)C(=O)[O-] 104695511 325618028 /nfs/dbraw/zinc/61/80/28/325618028.db2.gz IGWDEZHXQDTZQV-GSVOUGTGSA-N -1 0 106.096 0.677 50 0 in-vitro ACAARM CCC/C=C/[C@H](O)C(=O)[O-] 104715910 325618032 /nfs/dbraw/zinc/61/80/32/325618032.db2.gz ZUYNRZIJQNFCRP-OVCGOVNKSA-N -1 0 144.170 0.788 50 0 ACAARM Cc1cnc2c(C(=O)[O-])ncn2c1 107125732 325618753 /nfs/dbraw/zinc/61/87/53/325618753.db2.gz FKYVMTKRCLJDLI-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 ACAARM O=C([O-])c1ncc2c(n1)CCOC2 107459544 325620041 /nfs/dbraw/zinc/62/00/41/325620041.db2.gz KZYZOLXPAURCEF-UHFFFAOYSA-N -1 0 180.163 0.248 50 0 ACAARM CO[C@H](C(=O)[O-])C1CCC1 160599731 325625119 /nfs/dbraw/zinc/62/51/19/325625119.db2.gz LJRYAGIHGTWMCC-LURJTMIESA-N -1 0 144.170 0.886 50 0 ACAARM O=C([O-])c1cnn(C2CC2)c1 166843865 325625842 /nfs/dbraw/zinc/62/58/42/325625842.db2.gz AUPHADTZIOYAMZ-UHFFFAOYSA-N -1 0 152.153 0.916 50 0 ACAARM COc1ccnc(C(=O)[O-])c1F 214905083 325627527 /nfs/dbraw/zinc/62/75/27/325627527.db2.gz YNAUYYVOWXZNPQ-UHFFFAOYSA-N -1 0 171.127 0.928 50 0 ACAARM CC(C)n1cc(C(=O)[O-])[nH]c1=O 257872071 325637645 /nfs/dbraw/zinc/63/76/45/325637645.db2.gz IGXPWGSFZSBOLZ-UHFFFAOYSA-N -1 0 170.168 0.868 50 0 ACAARM Nc1ccnc2cc(C(=O)[O-])cnc12 498047792 325643584 /nfs/dbraw/zinc/64/35/84/325643584.db2.gz SIBGFQQJXJFIFV-UHFFFAOYSA-N -1 0 189.174 0.910 50 0 ACAARM CCCn1cc(C(=O)[O-])n(C)c1=O 536959185 325672969 /nfs/dbraw/zinc/67/29/69/325672969.db2.gz PCUCGIRCYNDWRA-UHFFFAOYSA-N -1 0 184.195 0.295 50 0 ACAARM CC(C)n1cc(C(=O)[O-])n(C)c1=O 536958911 325673015 /nfs/dbraw/zinc/67/30/15/325673015.db2.gz LPQUMFMMQXEJHU-UHFFFAOYSA-N -1 0 184.195 0.466 50 0 ACAARM O=C([O-])[C@]12CCO[C@H]1CCOC2 536959494 325673241 /nfs/dbraw/zinc/67/32/41/325673241.db2.gz JQOZAJDRJPOZKZ-XPUUQOCRSA-N -1 0 172.180 0.267 50 0 ACAARM O=C([O-])[C@@]12CCO[C@H]1CCOC2 536959491 325673416 /nfs/dbraw/zinc/67/34/16/325673416.db2.gz JQOZAJDRJPOZKZ-POYBYMJQSA-N -1 0 172.180 0.267 50 0 ACAARM CC(C)Cn1cc(C(=O)[O-])[nH]c1=O 536959791 325673446 /nfs/dbraw/zinc/67/34/46/325673446.db2.gz VDUTWHGEPFHAIA-UHFFFAOYSA-N -1 0 184.195 0.943 50 0 ACAARM CC[C@@H](C)C(=O)C(=O)[O-] 1529662 342946584 /nfs/dbraw/zinc/94/65/84/342946584.db2.gz JVQYSWDUAOAHFM-SCSAIBSYSA-N -1 0 130.143 0.686 50 0 endogenous,in-man ACAARM [O-][n+]1ccccc1[S-] 156822 342929266 /nfs/dbraw/zinc/92/92/66/342929266.db2.gz FGVVTMRZYROCTH-UHFFFAOYSA-N -1 0 127.168 0.609 50 0 world ACAARM O=C([O-])c1cccnc1 1795 342923809 /nfs/dbraw/zinc/92/38/09/342923809.db2.gz PVNIIMVLHYAWGP-UHFFFAOYSA-N -1 0 123.111 0.780 50 0 endogenous,fda ACAARM CCC(=O)N1CCC[C@@H]1C(=O)[O-] 39736 342924531 /nfs/dbraw/zinc/92/45/31/342924531.db2.gz DAOGFHQPAHSMQS-ZCFIWIBFSA-N -1 0 171.196 0.472 50 0 in-vitro ACAARM CCC(=O)N1CCC[C@H]1C(=O)[O-] 39735 342924552 /nfs/dbraw/zinc/92/45/52/342924552.db2.gz DAOGFHQPAHSMQS-LURJTMIESA-N -1 0 171.196 0.472 50 0 in-vitro ACAARM Cc1cc(C)n2nc(C(=O)[O-])nc2n1 39681 342924607 /nfs/dbraw/zinc/92/46/07/342924607.db2.gz LIVBNPDDJKFYDF-UHFFFAOYSA-N -1 0 192.178 0.439 50 0 in-vitro ACAARM Cc1cc(=O)oc(C)c1C(=O)[O-] 36422 342924627 /nfs/dbraw/zinc/92/46/27/342924627.db2.gz QOADIMYPCZMZSG-UHFFFAOYSA-N -1 0 168.148 0.955 50 0 biogenic,in-vitro ACAARM O=C([O-])c1ccccn1 39905 342924640 /nfs/dbraw/zinc/92/46/40/342924640.db2.gz SIOXPEMLGUPBBT-UHFFFAOYSA-N -1 0 123.111 0.780 50 0 endogenous,world ACAARM O=C([O-])CCC(=O)Nc1ccccn1 37821 342924641 /nfs/dbraw/zinc/92/46/41/342924641.db2.gz BQTOWQQIWDSOTG-UHFFFAOYSA-N -1 0 194.190 0.885 50 0 in-vitro ACAARM NC(=O)c1ccccc1OCC(=O)[O-] 51262 342924960 /nfs/dbraw/zinc/92/49/60/342924960.db2.gz RLISWLLILOTWGG-UHFFFAOYSA-N -1 0 195.174 0.249 50 0 in-man ACAARM Cc1ccc(C(=O)NCC(=O)[O-])cc1 51120 342925022 /nfs/dbraw/zinc/92/50/22/342925022.db2.gz NRSCPTLHWVWLLH-UHFFFAOYSA-N -1 0 193.202 0.809 50 0 endogenous,in-man ACAARM [O-]n1nnc2ccccc21 58261 342925416 /nfs/dbraw/zinc/92/54/16/342925416.db2.gz ASOKPJOREAFHNY-UHFFFAOYSA-N -1 0 135.126 0.669 50 0 in-vitro ACAARM Cc1cc(C)n(CC(=O)[O-])n1 70386 342925809 /nfs/dbraw/zinc/92/58/09/342925809.db2.gz JYSWEDYPQJOEPO-UHFFFAOYSA-N -1 0 154.169 0.585 50 0 in-vitro ACAARM O=C([O-])CCC(=O)Nc1cccnc1 72895 342925912 /nfs/dbraw/zinc/92/59/12/342925912.db2.gz CRCDHMGBWOILNF-UHFFFAOYSA-N -1 0 194.190 0.885 50 0 in-vitro ACAARM Cc1cc2nnc(C(=O)[O-])c(C)n2n1 95167 342926240 /nfs/dbraw/zinc/92/62/40/342926240.db2.gz JFCXJLMOHOXSTO-UHFFFAOYSA-N -1 0 192.178 0.439 50 0 in-vitro ACAARM O=C1O[C@H](C(=O)[O-])Cc2ccccc21 91305 342926264 /nfs/dbraw/zinc/92/62/64/342926264.db2.gz AMDCSPFANXXWQC-QMMMGPOBSA-N -1 0 192.170 0.853 50 0 biogenic,in-vitro ACAARM O=C1O[C@@H](C(=O)[O-])Cc2ccccc21 91306 342926459 /nfs/dbraw/zinc/92/64/59/342926459.db2.gz AMDCSPFANXXWQC-MRVPVSSYSA-N -1 0 192.170 0.853 50 0 biogenic,in-vitro ACAARM CC1(C)[C@@H](C(=O)[O-])CC[C@@]1(C)C(N)=O 97113 342926711 /nfs/dbraw/zinc/92/67/11/342926711.db2.gz GSTRJEXEASEEIB-LDWIPMOCSA-N -1 0 199.250 0.999 50 0 ACAARM Cc1noc(C)c1C(=O)[O-] 112526 342926741 /nfs/dbraw/zinc/92/67/41/342926741.db2.gz IJEUISLJVBUNRE-UHFFFAOYSA-N -1 0 141.126 0.990 50 0 in-vitro ACAARM CC1(C)[C@H](C(=O)[O-])CC[C@]1(C)C(N)=O 97115 342926835 /nfs/dbraw/zinc/92/68/35/342926835.db2.gz GSTRJEXEASEEIB-QUBYGPBYSA-N -1 0 199.250 0.999 50 0 ACAARM Cc1cc(NC(=O)/C=C/C(=O)[O-])no1 97653 342926875 /nfs/dbraw/zinc/92/68/75/342926875.db2.gz FHXUOFGJMIEOBX-NSCUHMNNSA-N -1 0 196.162 0.562 50 0 ACAARM Cc1c(C=O)cnn1CCC(=O)[O-] 118995 342927181 /nfs/dbraw/zinc/92/71/81/342927181.db2.gz NXAOAKQKNKGLSK-UHFFFAOYSA-N -1 0 182.179 0.479 50 0 ACAARM Cc1cc(=O)c2nncn2[nH]1 125971 342927185 /nfs/dbraw/zinc/92/71/85/342927185.db2.gz PQKCWHQSKRXSPN-UHFFFAOYSA-N -1 0 150.141 0.138 50 0 ACAARM Cc1ncc(CO)c(C(=O)[O-])c1O 120316 342927313 /nfs/dbraw/zinc/92/73/13/342927313.db2.gz HXACOUQIXZGNBF-UHFFFAOYSA-N -1 0 183.163 0.286 50 0 endogenous,in-man ACAARM C[C@]1(c2ccncc2)NC(=O)NC1=O 125885 342927488 /nfs/dbraw/zinc/92/74/88/342927488.db2.gz OWAMLUWBGKKQEW-SECBINFHSA-N -1 0 191.190 0.136 50 0 in-vitro ACAARM NC(=O)c1ccc(C(=O)[O-])s1 128802 342927645 /nfs/dbraw/zinc/92/76/45/342927645.db2.gz QHUQNZMROQKPRS-UHFFFAOYSA-N -1 0 171.177 0.545 50 0 in-vitro ACAARM CC1(C)SC[C@@H](C(=O)[O-])N1C=O 130012 342927696 /nfs/dbraw/zinc/92/76/96/342927696.db2.gz LPVHVQFTYXQKAP-YFKPBYRVSA-N -1 0 189.236 0.381 50 0 biogenic ACAARM CC1(C)SC[C@H](C(=O)[O-])N1C=O 130011 342927730 /nfs/dbraw/zinc/92/77/30/342927730.db2.gz LPVHVQFTYXQKAP-RXMQYKEDSA-N -1 0 189.236 0.381 50 0 ACAARM [O-]c1ccc[n+]([O-])c1 152770 342928634 /nfs/dbraw/zinc/92/86/34/342928634.db2.gz YMEZKRMAPQIBQH-UHFFFAOYSA-N -1 0 111.100 0.026 50 0 in-vitro ACAARM O=C([O-])CNc1ccc(O)cc1 156001 342929011 /nfs/dbraw/zinc/92/90/11/342929011.db2.gz WRUZLCLJULHLEY-UHFFFAOYSA-N -1 0 167.164 0.889 50 0 biogenic,in-vitro ACAARM O=c1c2ccccc2nnn1[O-] 156099 342929056 /nfs/dbraw/zinc/92/90/56/342929056.db2.gz HJBLUNHMOKFZQX-UHFFFAOYSA-N -1 0 163.136 0.029 50 0 in-vitro ACAARM O=C([O-])c1ncccc1O 157108 342929325 /nfs/dbraw/zinc/92/93/25/342929325.db2.gz BRARRAHGNDUELT-UHFFFAOYSA-N -1 0 139.110 0.485 50 0 endogenous,in-man ACAARM O=C([O-])c1ccc2nonc2c1 158671 342929712 /nfs/dbraw/zinc/92/97/12/342929712.db2.gz WZUFYJFTOVGJJT-UHFFFAOYSA-N -1 0 164.120 0.921 50 0 in-vitro ACAARM C[C@](O)(C(=O)[O-])c1ccccc1 161956 342930161 /nfs/dbraw/zinc/93/01/61/342930161.db2.gz NWCHELUCVWSRRS-SECBINFHSA-N -1 0 166.176 0.979 50 0 in-vitro,metabolite ACAARM O=C([O-])c1ccc2c(c1)C(=O)NC2=O 190291 342931198 /nfs/dbraw/zinc/93/11/98/342931198.db2.gz ARRQNZZBVOIEQQ-UHFFFAOYSA-N -1 0 191.142 0.268 50 0 ACAARM Cc1cc(C)n(CCC(=O)[O-])c(=O)n1 190038 342931205 /nfs/dbraw/zinc/93/12/05/342931205.db2.gz YABWUHTZYHYWMR-UHFFFAOYSA-N -1 0 196.206 0.335 50 0 in-vitro ACAARM CC1(C)C[C@H](CC(=O)[O-])C(=O)O1 178391 342931282 /nfs/dbraw/zinc/93/12/82/342931282.db2.gz XDUMFQUFEARYLP-YFKPBYRVSA-N -1 0 172.180 0.803 50 0 biogenic ACAARM O=C([O-])c1ccccc1-n1cnnn1 206157 342931640 /nfs/dbraw/zinc/93/16/40/342931640.db2.gz BHBFPWBHORPKDU-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 in-vitro ACAARM C[S@@](=O)C=C([O-])c1ccccc1O 269345 342932368 /nfs/dbraw/zinc/93/23/68/342932368.db2.gz FWLIEUDMZIYEAW-ZDUSSCGKSA-N -1 0 198.243 0.953 50 0 ACAARM Cc1nc(N)c(C(=O)[O-])nc1C 254776 342932460 /nfs/dbraw/zinc/93/24/60/342932460.db2.gz PSXTUQVQRMXQNR-UHFFFAOYSA-N -1 0 167.168 0.374 50 0 ACAARM CC[C@](C)(O)C(=O)[O-] 330160 342933204 /nfs/dbraw/zinc/93/32/04/342933204.db2.gz MBIQENSCDNJOIY-YFKPBYRVSA-N -1 0 118.132 0.232 50 0 endogenous,in-man ACAARM CC12C3C4C1C1C2C3C41C(=O)[O-] 330310 342933264 /nfs/dbraw/zinc/93/32/64/342933264.db2.gz HJLFFJDTNNBBTC-UHFFFAOYSA-N -1 0 162.188 0.829 50 0 ACAARM Cc1ccnn1CCC(=O)[O-] 327612 342933315 /nfs/dbraw/zinc/93/33/15/342933315.db2.gz AVWPEIKOPXXROD-UHFFFAOYSA-N -1 0 154.169 0.666 50 0 in-vitro ACAARM O=C([O-])CCC(=O)Nc1ccncc1 332836 342933580 /nfs/dbraw/zinc/93/35/80/342933580.db2.gz TXUITVBFNLOICH-UHFFFAOYSA-N -1 0 194.190 0.885 50 0 in-vitro ACAARM CC(=O)Nc1ccc(C(=O)[O-])cn1 334037 342934022 /nfs/dbraw/zinc/93/40/22/342934022.db2.gz RXSLHYTZMIUANX-UHFFFAOYSA-N -1 0 180.163 0.738 50 0 in-vitro ACAARM Cc1cc(C(=O)[O-])[nH]c(=O)c1 336751 342934396 /nfs/dbraw/zinc/93/43/96/342934396.db2.gz NRQBFLPXQKUYNO-UHFFFAOYSA-N -1 0 153.137 0.382 50 0 in-vitro ACAARM Cc1nc2ccccc2c(=O)n1[O-] 344363 342934454 /nfs/dbraw/zinc/93/44/54/342934454.db2.gz SVWRTXYWBOQPGD-UHFFFAOYSA-N -1 0 176.175 0.942 50 0 ACAARM CC(=O)Nc1cccc(C(=O)[O-])n1 343414 342934471 /nfs/dbraw/zinc/93/44/71/342934471.db2.gz LOMWKYHCHCZVCC-UHFFFAOYSA-N -1 0 180.163 0.738 50 0 ACAARM O=C1O[C@@H](C(=O)[O-])c2ccccc21 336769 342934483 /nfs/dbraw/zinc/93/44/83/342934483.db2.gz FRHBUJIXNLOLOF-SSDOTTSWSA-N -1 0 178.143 0.983 50 0 ACAARM O=C1O[C@H](C(=O)[O-])c2ccccc21 336768 342934493 /nfs/dbraw/zinc/93/44/93/342934493.db2.gz FRHBUJIXNLOLOF-ZETCQYMHSA-N -1 0 178.143 0.983 50 0 ACAARM CCc1cc(C(=O)[O-])n(C)n1 336995 342934537 /nfs/dbraw/zinc/93/45/37/342934537.db2.gz AYPCLZDGADHRDL-UHFFFAOYSA-N -1 0 154.169 0.681 50 0 in-vitro ACAARM Cc1ccc(C(=O)NCCC(=O)[O-])o1 350722 342934789 /nfs/dbraw/zinc/93/47/89/342934789.db2.gz ZQZSVDYJAWBJAQ-UHFFFAOYSA-N -1 0 197.190 0.793 50 0 ACAARM Cc1nc(N(C)C)ncc1C(=O)[O-] 347240 342934847 /nfs/dbraw/zinc/93/48/47/342934847.db2.gz VPJJRVRVZCLDGF-UHFFFAOYSA-N -1 0 181.195 0.549 50 0 in-vitro ACAARM CCn1cc(C(=O)[O-])cn1 356346 342934917 /nfs/dbraw/zinc/93/49/17/342934917.db2.gz BXXOXFNLGLMZSO-UHFFFAOYSA-N -1 0 140.142 0.601 50 0 in-vitro ACAARM Cc1c(N)cc(N)cc1C(=O)[O-] 368775 342935097 /nfs/dbraw/zinc/93/50/97/342935097.db2.gz RKBQPUFPJRCJKE-UHFFFAOYSA-N -1 0 166.180 0.858 50 0 ACAARM O=C([O-])CCC(=O)NCc1ccco1 381371 342935281 /nfs/dbraw/zinc/93/52/81/342935281.db2.gz YVXQPZQFWWWMOC-UHFFFAOYSA-N -1 0 197.190 0.761 50 0 in-vitro ACAARM CCC(O)(CC)C(=O)[O-] 388240 342935512 /nfs/dbraw/zinc/93/55/12/342935512.db2.gz LXVSANCQXSSLPA-UHFFFAOYSA-N -1 0 132.159 0.622 50 0 endogenous,in-man ACAARM CC1(C)OC(=O)[C@H](CC(=O)[O-])O1 388621 342935935 /nfs/dbraw/zinc/93/59/35/342935935.db2.gz IDQOCLIWDMZKBZ-BYPYZUCNSA-N -1 0 174.152 0.139 50 0 in-vitro ACAARM O=C([O-])Cc1cc(O)ccc1O 388428 342936030 /nfs/dbraw/zinc/93/60/30/342936030.db2.gz IGMNYECMUMZDDF-UHFFFAOYSA-N -1 0 168.148 0.725 50 0 endogenous,in-man ACAARM Cc1ccccc1C(=O)NCC(=O)[O-] 389513 342936045 /nfs/dbraw/zinc/93/60/45/342936045.db2.gz YOEBAVRJHRCKRE-UHFFFAOYSA-N -1 0 193.202 0.809 50 0 endogenous,in-man ACAARM CC(=O)O[C@@H](C)C(=O)[O-] 389739 342936079 /nfs/dbraw/zinc/93/60/79/342936079.db2.gz WTLNOANVTIKPEE-VKHMYHEASA-N -1 0 132.115 0.023 50 0 ACAARM CC(C)[C@H](O)C(=O)[O-] 389853 342936330 /nfs/dbraw/zinc/93/63/30/342936330.db2.gz NGEWQZIDQIYUNV-BYPYZUCNSA-N -1 0 118.132 0.088 50 0 endogenous,in-man ACAARM O=C([O-])C1(O)CCCCC1 390990 342936335 /nfs/dbraw/zinc/93/63/35/342936335.db2.gz BPOVRAAUERBWFK-UHFFFAOYSA-N -1 0 144.170 0.766 50 0 in-vitro ACAARM CCn1ccc(C(=O)[O-])n1 392140 342936825 /nfs/dbraw/zinc/93/68/25/342936825.db2.gz YRKRPSDCHZQNDF-UHFFFAOYSA-N -1 0 140.142 0.601 50 0 in-vitro ACAARM CCn1nccc1C(=O)[O-] 392139 342936826 /nfs/dbraw/zinc/93/68/26/342936826.db2.gz FSMHDKRQCDWWGZ-UHFFFAOYSA-N -1 0 140.142 0.601 50 0 in-vitro ACAARM CCC(=O)CCC(=O)[O-] 394975 342937483 /nfs/dbraw/zinc/93/74/83/342937483.db2.gz CLJBDOUIEHLLEN-UHFFFAOYSA-N -1 0 130.143 0.830 50 0 ACAARM Cc1n[nH]c(C)c1[O-] 398314 342937740 /nfs/dbraw/zinc/93/77/40/342937740.db2.gz CTXUDADWQSSNSC-UHFFFAOYSA-N -1 0 112.132 0.732 50 0 in-vitro ACAARM CC[C@H](C)[C@H](O)C(=O)[O-] 402951 342938290 /nfs/dbraw/zinc/93/82/90/342938290.db2.gz RILPIWOPNGRASR-WHFBIAKZSA-N -1 0 132.159 0.478 50 0 in-vitro ACAARM Cc1cc(CC(=O)[O-])on1 403274 342938333 /nfs/dbraw/zinc/93/83/33/342938333.db2.gz POEFJFLAFQWOTL-UHFFFAOYSA-N -1 0 141.126 0.610 50 0 in-vitro ACAARM NC(=O)c1ccccc1C(=O)[O-] 404206 342938454 /nfs/dbraw/zinc/93/84/54/342938454.db2.gz CYMRPDYINXWJFU-UHFFFAOYSA-N -1 0 165.148 0.484 50 0 in-vitro ACAARM O=C1CC[C@@H](C(=O)[O-])C1 404131 342938528 /nfs/dbraw/zinc/93/85/28/342938528.db2.gz RDSNBKRWKBMPOP-SCSAIBSYSA-N -1 0 128.127 0.440 50 0 in-vitro ACAARM C[C@H]1C[C@@H](C(=O)[O-])CCO1 487527 342939999 /nfs/dbraw/zinc/93/99/99/342939999.db2.gz YKGYMBGOLZPBOL-WDSKDSINSA-N -1 0 144.170 0.886 50 0 biogenic,in-vitro ACAARM O=Cc1cccc(C(=O)[O-])c1O 507925 342940330 /nfs/dbraw/zinc/94/03/30/342940330.db2.gz YOEUNKPREOJHBW-UHFFFAOYSA-N -1 0 166.132 0.903 50 0 in-vitro ACAARM Cc1[nH][nH]c(=O)c1CC(=O)[O-] 539064 342940698 /nfs/dbraw/zinc/94/06/98/342940698.db2.gz PHEYRMKCBVDPSN-UHFFFAOYSA-N -1 0 156.141 0.051 50 0 in-vitro ACAARM CC1(C)OC(=O)C[C@H]1CC(=O)[O-] 518914 342940741 /nfs/dbraw/zinc/94/07/41/342940741.db2.gz NQWMPKJASNNZMJ-RXMQYKEDSA-N -1 0 172.180 0.803 50 0 biogenic ACAARM CC1(C)OC(=O)C[C@@H]1CC(=O)[O-] 518913 342940743 /nfs/dbraw/zinc/94/07/43/342940743.db2.gz NQWMPKJASNNZMJ-YFKPBYRVSA-N -1 0 172.180 0.803 50 0 biogenic ACAARM O=Cc1ccccc1OCC(=O)[O-] 562681 342940868 /nfs/dbraw/zinc/94/08/68/342940868.db2.gz ANWMNLAAFDCKMT-UHFFFAOYSA-N -1 0 180.159 0.963 50 0 in-vivo ACAARM CCn1ncc(C(=O)[O-])c1C 784470 342941158 /nfs/dbraw/zinc/94/11/58/342941158.db2.gz YBGPNVREQFYRCD-UHFFFAOYSA-N -1 0 154.169 0.910 50 0 in-vitro ACAARM CCn1cc(C(=O)[O-])c(C)n1 784469 342941174 /nfs/dbraw/zinc/94/11/74/342941174.db2.gz DTJLXXLXQPOQBZ-UHFFFAOYSA-N -1 0 154.169 0.910 50 0 in-vitro ACAARM CN1Cc2cccc(C(=O)[O-])c2C1=O 801509 342941176 /nfs/dbraw/zinc/94/11/76/342941176.db2.gz DUMZHWJYINJEAY-UHFFFAOYSA-N -1 0 191.186 0.970 50 0 ACAARM C=Cn1nccc1C(=O)[O-] 801108 342941224 /nfs/dbraw/zinc/94/12/24/342941224.db2.gz IADHRHJRSDCULU-UHFFFAOYSA-N -1 0 138.126 0.682 50 0 ACAARM Cc1cc(C(=O)NCC(=O)[O-])c(C)o1 802005 342941228 /nfs/dbraw/zinc/94/12/28/342941228.db2.gz NBPIKJMMYBAHGS-UHFFFAOYSA-N -1 0 197.190 0.711 50 0 in-vitro ACAARM Cc1nc(C)n(CCC(=O)[O-])n1 818919 342941477 /nfs/dbraw/zinc/94/14/77/342941477.db2.gz ZEQPXXPPGJVSJN-UHFFFAOYSA-N -1 0 169.184 0.370 50 0 in-vitro ACAARM NC(=O)c1ccc(C(=O)[O-])c(F)c1 807469 342941507 /nfs/dbraw/zinc/94/15/07/342941507.db2.gz GBTCHTGPAXWFMR-UHFFFAOYSA-N -1 0 183.138 0.623 50 0 in-vitro ACAARM Cc1cc(N)cc(C(=O)[O-])c1O 803507 342941528 /nfs/dbraw/zinc/94/15/28/342941528.db2.gz PYZAJVNHGMYHFW-UHFFFAOYSA-N -1 0 167.164 0.981 50 0 in-vitro ACAARM CCCC(=O)[O-] 895132 342941584 /nfs/dbraw/zinc/94/15/84/342941584.db2.gz FERIUCNNQQJTOY-UHFFFAOYSA-N -1 0 88.106 0.871 50 0 endogenous,investigational ACAARM Cc1nc(C)n([C@@H](C)CC(=O)[O-])n1 818924 342941595 /nfs/dbraw/zinc/94/15/95/342941595.db2.gz MCTPUSHEGYKPKV-YFKPBYRVSA-N -1 0 183.211 0.931 50 0 ACAARM Cc1nn(CC(=O)[O-])c(C)c1C 873759 342941604 /nfs/dbraw/zinc/94/16/04/342941604.db2.gz JLOSUQPSMGZCON-UHFFFAOYSA-N -1 0 168.196 0.893 50 0 in-vitro ACAARM O=C([O-])C(=O)Cc1ccc(O)cc1 895711 342941639 /nfs/dbraw/zinc/94/16/39/342941639.db2.gz KKADPXVIOXHVKN-UHFFFAOYSA-N -1 0 180.159 0.588 50 0 endogenous,in-man ACAARM Cc1nc(C)n([C@H](C)CC(=O)[O-])n1 818925 342941644 /nfs/dbraw/zinc/94/16/44/342941644.db2.gz MCTPUSHEGYKPKV-RXMQYKEDSA-N -1 0 183.211 0.931 50 0 ACAARM CC(=O)CCCC(=O)[O-] 901275 342942157 /nfs/dbraw/zinc/94/21/57/342942157.db2.gz MGTZCLMLSSAXLD-UHFFFAOYSA-N -1 0 130.143 0.830 50 0 in-vitro ACAARM CC1=CC(=O)O[C@H]1CC(=O)[O-] 902084 342942011 /nfs/dbraw/zinc/94/20/11/342942011.db2.gz GXEVIPDDAUJTCF-YFKPBYRVSA-N -1 0 156.137 0.333 50 0 in-vitro ACAARM CCC(=O)CC(=O)[O-] 901313 342942105 /nfs/dbraw/zinc/94/21/05/342942105.db2.gz FHSUFDYFOHSYHI-UHFFFAOYSA-N -1 0 116.116 0.440 50 0 in-vitro ACAARM O=C([O-])c1ccccc1CO 900396 342942107 /nfs/dbraw/zinc/94/21/07/342942107.db2.gz MGMNPSAERQZUIM-UHFFFAOYSA-N -1 0 152.149 0.877 50 0 endogenous,in-man ACAARM O=C([O-])c1ncc[nH]1 967355 342942384 /nfs/dbraw/zinc/94/23/84/342942384.db2.gz KYWMCFOWDYFYLV-UHFFFAOYSA-N -1 0 112.088 0.108 50 0 ACAARM COc1ccc(OC)c(C(=O)[O-])c1N 977096 342942831 /nfs/dbraw/zinc/94/28/31/342942831.db2.gz RRQMXQWSIJERLR-UHFFFAOYSA-N -1 0 197.190 0.984 50 0 ACAARM CN(C)c1cncc(C(=O)[O-])n1 1101996 342943548 /nfs/dbraw/zinc/94/35/48/342943548.db2.gz RFADYEKKBJUDBE-UHFFFAOYSA-N -1 0 167.168 0.241 50 0 ACAARM Cc1nn(C)cc1C(=O)[O-] 1088699 342943609 /nfs/dbraw/zinc/94/36/09/342943609.db2.gz YALJPBXSARRWTA-UHFFFAOYSA-N -1 0 140.142 0.427 50 0 in-vitro ACAARM Cc1n[nH]c(=O)[n-]c1=S 1237630 342943612 /nfs/dbraw/zinc/94/36/12/342943612.db2.gz FGZQRZAHVJVJGF-UHFFFAOYSA-N -1 0 143.171 0.136 50 0 in-vitro ACAARM Cc1c(C(=O)[O-])cnn1C 1088697 342943670 /nfs/dbraw/zinc/94/36/70/342943670.db2.gz SKTIXLZNJZTGRT-UHFFFAOYSA-N -1 0 140.142 0.427 50 0 in-vitro ACAARM Cc1cccn2c(=O)cc(O)nc12 1302386 342943944 /nfs/dbraw/zinc/94/39/44/342943944.db2.gz YIWSSPXQQOVIMZ-UHFFFAOYSA-N -1 0 176.175 0.709 50 0 ACAARM Cc1c(O)ccoc1=O 1293553 342944022 /nfs/dbraw/zinc/94/40/22/342944022.db2.gz BANRXGCIPOQDMR-UHFFFAOYSA-N -1 0 126.111 0.654 50 0 biogenic ACAARM Cc1cc(CC(=O)[O-])[nH]n1 1295983 342944086 /nfs/dbraw/zinc/94/40/86/342944086.db2.gz XSRSEEZCZRABDP-UHFFFAOYSA-N -1 0 140.142 0.345 50 0 in-vitro ACAARM O=c1c2c([n-]n1CCO)CCCC2 1393729 342944640 /nfs/dbraw/zinc/94/46/40/342944640.db2.gz LOCNDGJHKJGPNI-UHFFFAOYSA-N -1 0 182.223 0.048 50 0 ACAARM Cc1cnc(C(=O)[O-])cn1 1320164 342944652 /nfs/dbraw/zinc/94/46/52/342944652.db2.gz RBYJWCRKFLGNDB-UHFFFAOYSA-N -1 0 138.126 0.483 50 0 in-vitro ACAARM Cc1[n-]n(C(C)(C)C)c(=O)c1CCO 1384377 342944667 /nfs/dbraw/zinc/94/46/67/342944667.db2.gz MEDKOTQASQRTIM-UHFFFAOYSA-N -1 0 198.266 0.775 50 0 ACAARM Cc1cc(=O)c(C(=O)[O-])c(C)o1 1397476 342944859 /nfs/dbraw/zinc/94/48/59/342944859.db2.gz MZMRFDKQPOMOGX-UHFFFAOYSA-N -1 0 168.148 0.955 50 0 ACAARM Cc1cc2ncc(C(=O)[O-])c(N)n2n1 1406919 342944941 /nfs/dbraw/zinc/94/49/41/342944941.db2.gz FQGDCFDFDHJJSW-UHFFFAOYSA-N -1 0 192.178 0.318 50 0 in-vitro ACAARM O=c1ncnc2s[n-]nc1-2 1416783 342944970 /nfs/dbraw/zinc/94/49/70/342944970.db2.gz CWPYVUXFFXOKRF-UHFFFAOYSA-N -1 0 154.154 0.187 50 0 ACAARM Cc1cccc(C(=O)[O-])[n+]1[O-] 1432274 342945279 /nfs/dbraw/zinc/94/52/79/342945279.db2.gz WKUTWAZFIDHPGR-UHFFFAOYSA-N -1 0 153.137 0.327 50 0 ACAARM Cc1cc(=O)[nH][nH]1 1471020 342945683 /nfs/dbraw/zinc/94/56/83/342945683.db2.gz WGVHNCAJPFIFCR-UHFFFAOYSA-N -1 0 98.105 0.424 50 0 in-vitro ACAARM CC1(C(=O)[O-])COCOC1 1459057 342945758 /nfs/dbraw/zinc/94/57/58/342945758.db2.gz UCOODYJIUVFCNZ-UHFFFAOYSA-N -1 0 146.142 0.082 50 0 ACAARM CCCCC(=O)C(=O)[O-] 1532776 342946576 /nfs/dbraw/zinc/94/65/76/342946576.db2.gz XNIHZNNZJHYHLC-UHFFFAOYSA-N -1 0 130.143 0.830 50 0 endogenous,in-man ACAARM CCCCCOS(=O)(=O)[O-] 1587862 342949646 /nfs/dbraw/zinc/94/96/46/342949646.db2.gz ZIRHAFGGEBQZKX-UHFFFAOYSA-N -1 0 168.214 0.996 50 0 in-man ACAARM Cc1ccc(S(=O)(=O)[O-])cc1N 1586313 342949721 /nfs/dbraw/zinc/94/97/21/342949721.db2.gz DTNODBHGOLWROS-UHFFFAOYSA-N -1 0 187.220 0.824 50 0 ACAARM CC[C@@H]1C[C@H](C(=O)[O-])CC(=O)N1 1592535 342950047 /nfs/dbraw/zinc/95/00/47/342950047.db2.gz WDCNXODZAAVYAP-NTSWFWBYSA-N -1 0 171.196 0.376 50 0 in-vitro ACAARM Cc1ncc(C(=O)[O-])c(N)n1 1595508 342950495 /nfs/dbraw/zinc/95/04/95/342950495.db2.gz BAHPFHNUYPSRBK-UHFFFAOYSA-N -1 0 153.141 0.065 50 0 in-vitro ACAARM O=C([O-])CC1(O)CCCC1 1599855 342950718 /nfs/dbraw/zinc/95/07/18/342950718.db2.gz DBPKXKVVVZWLEI-UHFFFAOYSA-N -1 0 144.170 0.766 50 0 ACAARM CCCNC(=O)/C=C/C(=O)[O-] 1598260 342950739 /nfs/dbraw/zinc/95/07/39/342950739.db2.gz KDUIBZJVAXYHPY-ONEGZZNKSA-N -1 0 157.169 0.153 50 0 ACAARM NC(=O)c1cccc(OCC(=O)[O-])c1 1611424 342951899 /nfs/dbraw/zinc/95/18/99/342951899.db2.gz DCZLMOYGKHSTTQ-UHFFFAOYSA-N -1 0 195.174 0.249 50 0 in-vitro ACAARM O=C([N-][C@@H]1CCC[C@@H]1O)C(F)(F)F 1614217 342952356 /nfs/dbraw/zinc/95/23/56/342952356.db2.gz BEQSKKYOZUIGIP-UHNVWZDZSA-N -1 0 197.156 0.578 50 0 ACAARM O=Cc1cccc(S(=O)(=O)[O-])c1 1640942 342953909 /nfs/dbraw/zinc/95/39/09/342953909.db2.gz MRXZEDMLQMDMGB-UHFFFAOYSA-N -1 0 186.188 0.746 50 0 ACAARM O=C([O-])Cc1cc[nH]c1 1646567 342954066 /nfs/dbraw/zinc/95/40/66/342954066.db2.gz LAZKLUQBPMKCFN-UHFFFAOYSA-N -1 0 125.127 0.642 50 0 in-vitro ACAARM O=c1cc(C(F)(F)F)[nH]c(=O)[nH]1 1665341 342955110 /nfs/dbraw/zinc/95/51/10/342955110.db2.gz IROWWTVZNHKLLE-UHFFFAOYSA-N -1 0 180.085 0.494 50 0 in-vitro ACAARM CCCCNC(=O)/C=C/C(=O)[O-] 1671518 342956498 /nfs/dbraw/zinc/95/64/98/342956498.db2.gz BEWIWYDBTBVVIA-SNAWJCMRSA-N -1 0 171.196 0.544 50 0 ACAARM CCSCC(=O)[O-] 1674074 342956915 /nfs/dbraw/zinc/95/69/15/342956915.db2.gz VJIKFWJCVWFZIN-UHFFFAOYSA-N -1 0 120.173 0.824 50 0 ACAARM Cc1cc(S(=O)(=O)[O-])ccc1N 1683627 342957837 /nfs/dbraw/zinc/95/78/37/342957837.db2.gz WQTCZINVPXJNEL-UHFFFAOYSA-N -1 0 187.220 0.824 50 0 in-vitro ACAARM CCCCNC(=O)CCC(=O)[O-] 1686349 342958435 /nfs/dbraw/zinc/95/84/35/342958435.db2.gz MEQPSULBUGETDJ-UHFFFAOYSA-N -1 0 173.212 0.768 50 0 ACAARM Cc1ccc(N)cc1S(=O)(=O)[O-] 1687026 342958485 /nfs/dbraw/zinc/95/84/85/342958485.db2.gz BRKFTWHPLMMNHF-UHFFFAOYSA-N -1 0 187.220 0.824 50 0 in-vitro ACAARM Cc1cc(C(=O)[O-])nc(N)n1 1689925 342958597 /nfs/dbraw/zinc/95/85/97/342958597.db2.gz RBPODCKCNCOCMQ-UHFFFAOYSA-N -1 0 153.141 0.065 50 0 in-vitro ACAARM CC(C)NC(=O)CCC(=O)[O-] 1687428 342958600 /nfs/dbraw/zinc/95/86/00/342958600.db2.gz FZXVBVRIVMJAMV-UHFFFAOYSA-N -1 0 159.185 0.376 50 0 ACAARM Cc1ccc(O)c(S(=O)(=O)[O-])c1 1687193 342958745 /nfs/dbraw/zinc/95/87/45/342958745.db2.gz AXZKCQSGDARVRL-UHFFFAOYSA-N -1 0 188.204 0.947 50 0 ACAARM Cc1c(N)cc(C(=O)[O-])cc1N 1687559 342958867 /nfs/dbraw/zinc/95/88/67/342958867.db2.gz KNWUVCLZVAITFP-UHFFFAOYSA-N -1 0 166.180 0.858 50 0 in-vitro ACAARM CN(C)C(=S)[S-] 1693329 342959496 /nfs/dbraw/zinc/95/94/96/342959496.db2.gz MZGNSEAPZQGJRB-UHFFFAOYSA-N -1 0 121.230 0.763 50 0 in-vitro ACAARM C[C@]1(c2ccsc2)NC(=O)NC1=O 1701423 342960330 /nfs/dbraw/zinc/96/03/30/342960330.db2.gz PUTWZZJHSOQALV-MRVPVSSYSA-N -1 0 196.231 0.803 50 0 in-vitro ACAARM CC[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1 1701151 342960352 /nfs/dbraw/zinc/96/03/52/342960352.db2.gz RSZVGLFPGDKTDK-RFZPGFLSSA-N -1 0 161.226 0.512 50 0 ACAARM CN(C=O)c1ccc(C(=O)[O-])cc1 1704349 342960626 /nfs/dbraw/zinc/96/06/26/342960626.db2.gz WEMYEQBKRODOGB-UHFFFAOYSA-N -1 0 179.175 0.977 50 0 in-vitro ACAARM CCCCNc1c[nH]c(=O)[nH]c1=O 1708098 342960863 /nfs/dbraw/zinc/96/08/63/342960863.db2.gz JCKFOBFVLPJCHJ-UHFFFAOYSA-N -1 0 183.211 0.275 50 0 biogenic ACAARM CC1(C)C(=O)C[C@@H]1C(=O)[O-] 1713080 342961428 /nfs/dbraw/zinc/96/14/28/342961428.db2.gz MGZMYBGVLXPPOG-SCSAIBSYSA-N -1 0 142.154 0.686 50 0 in-vitro ACAARM CC1(C)C[C@@H](C(=O)[O-])C(=O)O1 1716481 342961793 /nfs/dbraw/zinc/96/17/93/342961793.db2.gz DWKOJUAMEBEFOX-BYPYZUCNSA-N -1 0 158.153 0.413 50 0 ACAARM Cc1cc(=O)cc(C(=O)[O-])o1 1734729 342963121 /nfs/dbraw/zinc/96/31/21/342963121.db2.gz DUQMMGMBPDCKBZ-UHFFFAOYSA-N -1 0 154.121 0.646 50 0 in-vitro ACAARM CCCC[C@H](NC(C)=O)C(=O)[O-] 1737966 342963306 /nfs/dbraw/zinc/96/33/06/342963306.db2.gz JDMCEGLQFSOMQH-ZETCQYMHSA-N -1 0 173.212 0.766 50 0 in-vitro ACAARM CN1CSC[C@@H]1C(=O)[O-] 1743372 342963481 /nfs/dbraw/zinc/96/34/81/342963481.db2.gz HAWVIMZLOKHWMU-SCSAIBSYSA-N -1 0 147.199 0.076 50 0 in-vitro ACAARM Cc1nc(C(=O)[O-])c(=O)[nH]c1C 1740625 342963509 /nfs/dbraw/zinc/96/35/09/342963509.db2.gz KAUAWDMQKHADMP-UHFFFAOYSA-N -1 0 168.152 0.085 50 0 ACAARM CCCC[C@@H](NC(C)=O)C(=O)[O-] 1737954 342963578 /nfs/dbraw/zinc/96/35/78/342963578.db2.gz JDMCEGLQFSOMQH-SSDOTTSWSA-N -1 0 173.212 0.766 50 0 in-vitro ACAARM Cc1cc(C)nc(NCC(=O)[O-])n1 1756683 342963781 /nfs/dbraw/zinc/96/37/81/342963781.db2.gz QRKUBNPZXCXYKE-UHFFFAOYSA-N -1 0 181.195 0.590 50 0 in-vitro ACAARM C[C@H]1C[C@@H]1C(=O)[O-] 1766071 342964450 /nfs/dbraw/zinc/96/44/50/342964450.db2.gz AYEGPMGNMOIHDL-IMJSIDKUSA-N -1 0 100.117 0.727 50 0 in-vitro ACAARM C[C@H]1C[C@H]1C(=O)[O-] 1766068 342964469 /nfs/dbraw/zinc/96/44/69/342964469.db2.gz AYEGPMGNMOIHDL-IUYQGCFVSA-N -1 0 100.117 0.727 50 0 in-vitro ACAARM CCCCOS(=O)(=O)[O-] 1845398 342964985 /nfs/dbraw/zinc/96/49/85/342964985.db2.gz ZTHQBROSBNNGPU-UHFFFAOYSA-N -1 0 154.187 0.606 50 0 ACAARM C[N-]C(=O)C(F)(F)F 1845674 342964856 /nfs/dbraw/zinc/96/48/56/342964856.db2.gz IQNHBUQSOSYAJU-UHFFFAOYSA-N -1 0 127.065 0.295 50 0 ACAARM Cc1ccncc1S(=O)(=O)[O-] 1843130 342964951 /nfs/dbraw/zinc/96/49/51/342964951.db2.gz YQNKGAZLNOIECR-UHFFFAOYSA-N -1 0 173.193 0.637 50 0 ACAARM Cc1cc(N)ccc1S(=O)(=O)[O-] 1847732 342964975 /nfs/dbraw/zinc/96/49/75/342964975.db2.gz ZDIRCGKEOWZBIM-UHFFFAOYSA-N -1 0 187.220 0.824 50 0 in-vitro ACAARM Cc1cc(C)nc(N[C@H](C)C(=O)[O-])n1 1907104 342965555 /nfs/dbraw/zinc/96/55/55/342965555.db2.gz FNZKPOPRRBXSAY-SSDOTTSWSA-N -1 0 195.222 0.978 50 0 ACAARM C[N@H+](CCO)Cc1ncccc1O 2022244 342967168 /nfs/dbraw/zinc/96/71/68/342967168.db2.gz UNAOAABHBPDLMI-UHFFFAOYSA-N -1 0 182.223 0.211 50 0 in-vitro ACAARM Cc1cc(=O)[n-]o1 2030961 342967567 /nfs/dbraw/zinc/96/75/67/342967567.db2.gz KGVPNLBXJKTABS-UHFFFAOYSA-N -1 0 99.089 0.689 50 0 in-vitro ACAARM C[C@H](F)C(=O)[O-] 2035657 342967970 /nfs/dbraw/zinc/96/79/70/342967970.db2.gz ZVZPFTCEXIGSHM-REOHCLBHSA-N -1 0 92.069 0.429 50 0 in-vitro ACAARM CC[C@H](C(C)=O)C(=O)[O-] 2037831 342968382 /nfs/dbraw/zinc/96/83/82/342968382.db2.gz JWDSCUIQYJUHHM-RXMQYKEDSA-N -1 0 130.143 0.686 50 0 in-vitro ACAARM C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-] 2169800 342970858 /nfs/dbraw/zinc/97/08/58/342970858.db2.gz QVHJQCGUWFKTSE-YFKPBYRVSA-N -1 0 189.211 0.984 50 0 in-vitro ACAARM CCCCn1nc(C(=O)[O-])ccc1=O 2352739 342971533 /nfs/dbraw/zinc/97/15/33/342971533.db2.gz HPYLRCBYUYKMLK-UHFFFAOYSA-N -1 0 196.206 0.742 50 0 ACAARM Cc1cnn(CCC(=O)[O-])c1 2507800 342973026 /nfs/dbraw/zinc/97/30/26/342973026.db2.gz YKUGTKGRFAGQNQ-UHFFFAOYSA-N -1 0 154.169 0.666 50 0 in-vitro ACAARM CN1C(=O)S/C(=C\C(=O)[O-])C1=O 2384500 342971988 /nfs/dbraw/zinc/97/19/88/342971988.db2.gz NMGOCGVPTUYRJF-IHWYPQMZSA-N -1 0 187.176 0.280 50 0 ACAARM Cc1c(/C=C/C(=O)[O-])cnn1C 2389263 342972004 /nfs/dbraw/zinc/97/20/04/342972004.db2.gz CBOKTROFJZJRKQ-ONEGZZNKSA-N -1 0 166.180 0.826 50 0 in-vitro ACAARM Cc1nn(C)c(C)c1S(=O)(=O)[O-] 2475159 342972144 /nfs/dbraw/zinc/97/21/44/342972144.db2.gz PPZFWLBZGQWMEP-UHFFFAOYSA-N -1 0 190.224 0.284 50 0 in-vitro ACAARM CN(C)c1ccnc(C(=O)[O-])c1 2456185 342972154 /nfs/dbraw/zinc/97/21/54/342972154.db2.gz VCLGAZSRYZRTSE-UHFFFAOYSA-N -1 0 166.180 0.846 50 0 in-vitro ACAARM CCCCNC(=O)NCC(=O)[O-] 2516788 342973666 /nfs/dbraw/zinc/97/36/66/342973666.db2.gz KGWHMDCQVDMTNZ-UHFFFAOYSA-N -1 0 174.200 0.170 50 0 ACAARM CC[C@](C)(O)CC(=O)[O-] 2527908 342974110 /nfs/dbraw/zinc/97/41/10/342974110.db2.gz KEGHVPSZIWXTPY-LURJTMIESA-N -1 0 132.159 0.622 50 0 in-vitro ACAARM CCc1cc(C(=O)[O-])nn1C 2527262 342974363 /nfs/dbraw/zinc/97/43/63/342974363.db2.gz UXDZNQXVCFIDJL-UHFFFAOYSA-N -1 0 154.169 0.681 50 0 ACAARM Cc1ccnn1[C@H](C)C(=O)[O-] 2549500 342976054 /nfs/dbraw/zinc/97/60/54/342976054.db2.gz CBZGESBWHSGWLK-ZCFIWIBFSA-N -1 0 154.169 0.837 50 0 in-vitro ACAARM Cc1cc(-c2cc(=O)[nH][n-]2)n(C)n1 2537046 342974962 /nfs/dbraw/zinc/97/49/62/342974962.db2.gz SYEJSVQQRXYJPL-UHFFFAOYSA-N -1 0 178.195 0.824 50 0 ACAARM Cc1nn([C@H](C)C(=O)[O-])c(C)c1N 2537422 342974978 /nfs/dbraw/zinc/97/49/78/342974978.db2.gz DLDVUFDCXLMNGF-ZCFIWIBFSA-N -1 0 183.211 0.728 50 0 ACAARM Cc1cc(N)nn1CCC(=O)[O-] 2537418 342975044 /nfs/dbraw/zinc/97/50/44/342975044.db2.gz QKFYVECKSDSWLA-UHFFFAOYSA-N -1 0 169.184 0.248 50 0 ACAARM C[C@H](C(=O)[O-])n1cc(N)cn1 2537421 342975106 /nfs/dbraw/zinc/97/51/06/342975106.db2.gz NFDVZGYJLGKEQZ-SCSAIBSYSA-N -1 0 155.157 0.111 50 0 ACAARM Cc1nn(CC(=O)[O-])c(C)c1N 2537420 342975151 /nfs/dbraw/zinc/97/51/51/342975151.db2.gz JNPJNBBUGOGDFW-UHFFFAOYSA-N -1 0 169.184 0.167 50 0 ACAARM Cc1cc(N)nn1[C@H](C)C(=O)[O-] 2537417 342975206 /nfs/dbraw/zinc/97/52/06/342975206.db2.gz SENKNPGXPNQRAN-RXMQYKEDSA-N -1 0 169.184 0.419 50 0 in-vitro ACAARM Cc1nn(CCC(=O)[O-])c(C)c1N 2537424 342975219 /nfs/dbraw/zinc/97/52/19/342975219.db2.gz WVBSKRNMVNHYKA-UHFFFAOYSA-N -1 0 183.211 0.557 50 0 ACAARM Cc1ccn(Cc2n[n-]c(=S)o2)n1 2537801 342975390 /nfs/dbraw/zinc/97/53/90/342975390.db2.gz SAAOPXZRPWGIDA-UHFFFAOYSA-N -1 0 196.235 0.912 50 0 ACAARM Cc1c(CCC(=O)[O-])cnn1C 2538724 342975505 /nfs/dbraw/zinc/97/55/05/342975505.db2.gz OVOBLZVNLBPYGO-UHFFFAOYSA-N -1 0 168.196 0.746 50 0 in-vitro ACAARM Cc1nc(N)ncc1C(=O)[O-] 2545015 342975882 /nfs/dbraw/zinc/97/58/82/342975882.db2.gz DUWNUQBBVGEJPV-UHFFFAOYSA-N -1 0 153.141 0.065 50 0 biogenic,in-vitro ACAARM O=C([O-])c1nncs1 2548448 342976085 /nfs/dbraw/zinc/97/60/85/342976085.db2.gz DERHNSJVDWFDKZ-UHFFFAOYSA-N -1 0 130.128 0.236 50 0 ACAARM Cc1ccn(CC(=O)[O-])n1 2549361 342976123 /nfs/dbraw/zinc/97/61/23/342976123.db2.gz JZWDFOAFMVOQKR-UHFFFAOYSA-N -1 0 140.142 0.276 50 0 in-vitro ACAARM C[C@](O)(C(=O)[O-])C(F)(F)F 2556480 342976252 /nfs/dbraw/zinc/97/62/52/342976252.db2.gz CTGJACFEVDCYMC-VKHMYHEASA-N -1 0 158.075 0.384 50 0 in-vitro ACAARM Cc1cnn([C@H](C)C(=O)[O-])c1 2549508 342976277 /nfs/dbraw/zinc/97/62/77/342976277.db2.gz SZJMPHMZGHRQRZ-ZCFIWIBFSA-N -1 0 154.169 0.837 50 0 in-vitro ACAARM Cc1cnn(CSCC(=O)[O-])c1 2554710 342976284 /nfs/dbraw/zinc/97/62/84/342976284.db2.gz PYQUTSLSMRMETL-UHFFFAOYSA-N -1 0 186.236 0.967 50 0 ACAARM Cc1cnc2c(C(=O)[O-])cnn2c1 2554044 342976287 /nfs/dbraw/zinc/97/62/87/342976287.db2.gz JCNOXGKQXXFWCM-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 ACAARM CCc1cc(=O)[nH]cn1 2559586 342976612 /nfs/dbraw/zinc/97/66/12/342976612.db2.gz SWJOGZCZSPXIJG-UHFFFAOYSA-N -1 0 124.143 0.332 50 0 in-vitro ACAARM Cc1noc(C)c1CC(=O)[O-] 2559697 342976637 /nfs/dbraw/zinc/97/66/37/342976637.db2.gz ZEONKMXUCHNYRN-UHFFFAOYSA-N -1 0 155.153 0.919 50 0 in-vitro ACAARM CCc1cc(C(=O)[O-])no1 2559695 342976642 /nfs/dbraw/zinc/97/66/42/342976642.db2.gz TULZZUANLRGWPM-UHFFFAOYSA-N -1 0 141.126 0.935 50 0 in-vitro ACAARM CN(CCO)c1ccc(C(=O)[O-])cc1 2559704 342976722 /nfs/dbraw/zinc/97/67/22/342976722.db2.gz WNUGWSVNXGNCTB-UHFFFAOYSA-N -1 0 195.218 0.813 50 0 in-vitro ACAARM CCCC[C@H](NC=O)C(=O)[O-] 2560913 342976885 /nfs/dbraw/zinc/97/68/85/342976885.db2.gz IRIJLKLYPXLQSQ-LURJTMIESA-N -1 0 159.185 0.376 50 0 in-vitro ACAARM CC(C)[C@H]([NH3+])P(=O)([O-])[O-] 2569589 342977618 /nfs/dbraw/zinc/97/76/18/342977618.db2.gz DGSLPJDIFKVSIB-SCSAIBSYSA-N -1 0 153.118 0.105 50 0 in-vitro ACAARM CCc1c(Cl)[nH]c(=O)[nH]c1=O 2573534 342978109 /nfs/dbraw/zinc/97/81/09/342978109.db2.gz FGJRVKJHXCITAA-UHFFFAOYSA-N -1 0 174.587 0.691 50 0 in-vitro ACAARM CN(CC(=O)[O-])C(=O)OC(C)(C)C 2575479 342978392 /nfs/dbraw/zinc/97/83/92/342978392.db2.gz YRXIMPFOTQVOHG-UHFFFAOYSA-N -1 0 189.211 0.938 50 0 ACAARM CC1(C)SC[C@H](C(=O)[O-])NC1=O 2578137 342978409 /nfs/dbraw/zinc/97/84/09/342978409.db2.gz GWMBJMYQZAVSRN-SCSAIBSYSA-N -1 0 189.236 0.081 50 0 in-vitro ACAARM Cc1ccc(C(=O)[O-])cc1NN 2582493 342978715 /nfs/dbraw/zinc/97/87/15/342978715.db2.gz UKPYFYWYQILFOM-UHFFFAOYSA-N -1 0 166.180 0.979 50 0 in-vitro ACAARM Cc1cnn([C@@H](C)C(=O)[O-])c1 2731899 342979452 /nfs/dbraw/zinc/97/94/52/342979452.db2.gz SZJMPHMZGHRQRZ-LURJTMIESA-N -1 0 154.169 0.837 50 0 in-vitro ACAARM CCn1ccnc1C(=O)[O-] 2650686 342979625 /nfs/dbraw/zinc/97/96/25/342979625.db2.gz FTZHODMUSZODBY-UHFFFAOYSA-N -1 0 140.142 0.601 50 0 in-vitro ACAARM Cc1ccnn1[C@@H](C)C(=O)[O-] 2731926 342979631 /nfs/dbraw/zinc/97/96/31/342979631.db2.gz CBZGESBWHSGWLK-LURJTMIESA-N -1 0 154.169 0.837 50 0 in-vitro ACAARM Cc1n[nH]c(C)c1CC(=O)[O-] 2707791 342979719 /nfs/dbraw/zinc/97/97/19/342979719.db2.gz HHILOQLQBYEUTP-UHFFFAOYSA-N -1 0 154.169 0.654 50 0 in-vitro ACAARM Cc1nn(C)cc1/C=C/C(=O)[O-] 2755721 342980088 /nfs/dbraw/zinc/98/00/88/342980088.db2.gz LZUAQZPCFIJVEV-ONEGZZNKSA-N -1 0 166.180 0.826 50 0 in-vitro ACAARM Cc1nc(N)sc1S(=O)(=O)[O-] 3123727 342980973 /nfs/dbraw/zinc/98/09/73/342980973.db2.gz ILGZGZSPCMKSEQ-UHFFFAOYSA-N -1 0 194.237 0.280 50 0 ACAARM Cc1cccc(C(N)=O)c1O 3134173 342981124 /nfs/dbraw/zinc/98/11/24/342981124.db2.gz NWULWVPYPIRXAU-UHFFFAOYSA-N -1 0 151.165 0.800 50 0 world ACAARM Cc1cc(=O)n(C)[n-]1 3199631 342981806 /nfs/dbraw/zinc/98/18/06/342981806.db2.gz JXPVQFCUIAKFLT-UHFFFAOYSA-N -1 0 112.132 0.022 50 0 ACAARM Cc1csc(=O)n1CC(=O)[O-] 3351156 342982219 /nfs/dbraw/zinc/98/22/19/342982219.db2.gz RUXSNFPDNUJKLO-UHFFFAOYSA-N -1 0 173.193 0.303 50 0 in-vitro ACAARM CNC(=O)c1ccc(C(=O)[O-])cc1 3597294 342982237 /nfs/dbraw/zinc/98/22/37/342982237.db2.gz ZYTCRZMJZJPYEG-UHFFFAOYSA-N -1 0 179.175 0.744 50 0 in-vitro ACAARM CC(C)N1C[C@@H](C(=O)[O-])CC1=O 3671424 342983337 /nfs/dbraw/zinc/98/33/37/342983337.db2.gz YKWIPHFVESIOGN-LURJTMIESA-N -1 0 171.196 0.328 50 0 in-vitro ACAARM CC(C)N1C[C@H](C(=O)[O-])CC1=O 3671425 342983413 /nfs/dbraw/zinc/98/34/13/342983413.db2.gz YKWIPHFVESIOGN-ZCFIWIBFSA-N -1 0 171.196 0.328 50 0 in-vitro ACAARM CC1=C(C(=O)[O-])C(=O)OC1(C)C 4023386 342986636 /nfs/dbraw/zinc/98/66/36/342986636.db2.gz WDBWMWDAYBDTOO-UHFFFAOYSA-N -1 0 170.164 0.723 50 0 biogenic,in-vitro ACAARM Cc1c(N)cncc1C(=O)[O-] 3881109 342985824 /nfs/dbraw/zinc/98/58/24/342985824.db2.gz XDKILAGIFJBHEA-UHFFFAOYSA-N -1 0 152.153 0.670 50 0 ACAARM Cc1cc(C(=O)[O-])n[nH]1 3982495 342986506 /nfs/dbraw/zinc/98/65/06/342986506.db2.gz WSMQKESQZFQMFW-UHFFFAOYSA-N -1 0 126.115 0.416 50 0 in-vitro ACAARM Cc1cc(=O)cc2[n-]nnn12 4013780 342986698 /nfs/dbraw/zinc/98/66/98/342986698.db2.gz NANZAXUTUIUAKL-UHFFFAOYSA-N -1 0 150.141 0.138 50 0 ACAARM Cc1cc(=O)n(C2=NCCS2)[n-]1 4089832 342986916 /nfs/dbraw/zinc/98/69/16/342986916.db2.gz CSOFHWHOUFZJSX-UHFFFAOYSA-N -1 0 183.236 0.697 50 0 ACAARM C[C@H]1C[C@H](C(=O)[O-])CCO1 4029985 342987018 /nfs/dbraw/zinc/98/70/18/342987018.db2.gz YKGYMBGOLZPBOL-NTSWFWBYSA-N -1 0 144.170 0.886 50 0 biogenic,in-vitro ACAARM Cc1cc(NCC(=O)[O-])ncn1 4071053 342987023 /nfs/dbraw/zinc/98/70/23/342987023.db2.gz VBXWAUGEXGPJRB-UHFFFAOYSA-N -1 0 167.168 0.282 50 0 ACAARM Cc1csc(=O)n1CCC(=O)[O-] 4166595 342988244 /nfs/dbraw/zinc/98/82/44/342988244.db2.gz DXKOQSONWZQQNV-UHFFFAOYSA-N -1 0 187.220 0.693 50 0 in-vitro ACAARM CCc1nnsc1C(=O)[O-] 4207110 342988619 /nfs/dbraw/zinc/98/86/19/342988619.db2.gz VPKZWNGODJNQKN-UHFFFAOYSA-N -1 0 158.182 0.799 50 0 in-vitro ACAARM Cc1cc(OCC(=O)[O-])no1 4205994 342988639 /nfs/dbraw/zinc/98/86/39/342988639.db2.gz GAMRWZRZSQLJTA-UHFFFAOYSA-N -1 0 157.125 0.446 50 0 in-vitro ACAARM Cc1nn(C)c(C)c1C(=O)C(=O)[O-] 4218738 342988931 /nfs/dbraw/zinc/98/89/31/342988931.db2.gz KUKWJQSSIWGSLC-UHFFFAOYSA-N -1 0 182.179 0.304 50 0 in-vitro ACAARM C[C@H](O)CCCC(=O)[O-] 4218504 342988966 /nfs/dbraw/zinc/98/89/66/342988966.db2.gz YDCRNMJQROAWFT-YFKPBYRVSA-N -1 0 132.159 0.622 50 0 endogenous,in-man ACAARM C[C@H](CC(=O)[O-])n1cccn1 4243113 342989335 /nfs/dbraw/zinc/98/93/35/342989335.db2.gz LLMHIHGJTUQQRA-ZCFIWIBFSA-N -1 0 154.169 0.919 50 0 in-vitro ACAARM CC[C@H](C)N1C[C@H](C(=O)[O-])CC1=O 4235136 342989451 /nfs/dbraw/zinc/98/94/51/342989451.db2.gz HHAITVSZLBIGMQ-NKWVEPMBSA-N -1 0 185.223 0.718 50 0 in-vitro ACAARM CC(C)Cc1cc(C(=O)[O-])[nH]c(=O)n1 4384241 342991416 /nfs/dbraw/zinc/99/14/16/342991416.db2.gz WDIFSCKLWBVBLR-UHFFFAOYSA-N -1 0 196.206 0.667 50 0 biogenic,in-vitro ACAARM Cc1nc(N)nc(C)c1CCC(=O)[O-] 4384723 342991422 /nfs/dbraw/zinc/99/14/22/342991422.db2.gz PKIJNCTUEICAOQ-UHFFFAOYSA-N -1 0 195.222 0.693 50 0 in-vitro ACAARM CN(C)c1cc(C(=O)[O-])ccn1 4384418 342991452 /nfs/dbraw/zinc/99/14/52/342991452.db2.gz ONNSLUVHHJGCMH-UHFFFAOYSA-N -1 0 166.180 0.846 50 0 in-vitro ACAARM Cc1ccn(CC(=O)[O-])c(=O)c1 4388768 342991461 /nfs/dbraw/zinc/99/14/61/342991461.db2.gz TTYWNTQPYNNGLJ-UHFFFAOYSA-N -1 0 167.164 0.241 50 0 in-vitro ACAARM CCc1cc(C(=O)[O-])on1 4384485 342991512 /nfs/dbraw/zinc/99/15/12/342991512.db2.gz WHBIWWYTGXQXSD-UHFFFAOYSA-N -1 0 141.126 0.935 50 0 in-vitro ACAARM O=C1O[C@@H]2C[C@@H]3C[C@H]2[C@H]1[C@@H]3C(=O)[O-] 4428461 342991693 /nfs/dbraw/zinc/99/16/93/342991693.db2.gz HAQPSNHNVBEWRO-CJZRUXIPSA-N -1 0 182.175 0.269 50 0 ACAARM Cc1n[n-]c(=N[N+](=O)[O-])s1 4476324 342992051 /nfs/dbraw/zinc/99/20/51/342992051.db2.gz VMFXWRQYHJBRSM-UHFFFAOYSA-N -1 0 160.158 0.450 50 0 ACAARM Cc1nc(C)n(C[C@@H](C)C(=O)[O-])n1 4502558 342992237 /nfs/dbraw/zinc/99/22/37/342992237.db2.gz XQMOIKPHHLOTEA-RXMQYKEDSA-N -1 0 183.211 0.616 50 0 in-vitro ACAARM C[C@H]1CN(CC(=O)[O-])C[C@H](C)O1 4502678 342992279 /nfs/dbraw/zinc/99/22/79/342992279.db2.gz WKUYTGRCKMDKDV-BQBZGAKWSA-N -1 0 173.212 0.180 50 0 ACAARM C[C@H]1CN(CC(=O)[O-])C[C@@H](C)O1 4502677 342992343 /nfs/dbraw/zinc/99/23/43/342992343.db2.gz WKUYTGRCKMDKDV-KNVOCYPGSA-N -1 0 173.212 0.180 50 0 in-vitro ACAARM Cc1nc(C)n(C[C@H](C)C(=O)[O-])n1 4502559 342992320 /nfs/dbraw/zinc/99/23/20/342992320.db2.gz XQMOIKPHHLOTEA-YFKPBYRVSA-N -1 0 183.211 0.616 50 0 in-vitro ACAARM CCCNC(=O)CCC(=O)[O-] 4602492 342993022 /nfs/dbraw/zinc/99/30/22/342993022.db2.gz NYGTWXWGPWMMJX-UHFFFAOYSA-N -1 0 159.185 0.377 50 0 in-vitro ACAARM CC1=N[C@H](C(=O)[O-])CC1 4691874 342994039 /nfs/dbraw/zinc/99/40/39/342994039.db2.gz KPVXTRPRSOUYMZ-YFKPBYRVSA-N -1 0 127.143 0.694 50 0 in-vitro ACAARM CCCCn1c([O-])cc(=O)[nH]c1=O 4705540 342994195 /nfs/dbraw/zinc/99/41/95/342994195.db2.gz MIZGNKHBIQLJOH-UHFFFAOYSA-N -1 0 184.195 0.042 50 0 ACAARM CCCCS(=O)(=O)CC(=O)[O-] 4753673 342994862 /nfs/dbraw/zinc/99/48/62/342994862.db2.gz BUEVTXQZLGSQGC-UHFFFAOYSA-N -1 0 180.225 0.286 50 0 ACAARM CC[C@]1(C)OC(=O)[N-]C1=O 4748451 342995095 /nfs/dbraw/zinc/99/50/95/342995095.db2.gz MGHNWMRNFGYJKE-LURJTMIESA-N -1 0 143.142 0.422 50 0 world ACAARM Cc1ccnc2nc(C(=O)[O-])nn12 4966294 342997492 /nfs/dbraw/zinc/99/74/92/342997492.db2.gz HIMHCANUPPOVPH-UHFFFAOYSA-N -1 0 178.151 0.131 50 0 in-vitro ACAARM Cc1cc(C)n(C)c(=O)c1C(=O)[O-] 4993453 342997904 /nfs/dbraw/zinc/99/79/04/342997904.db2.gz GIKBELMYOXKJOC-UHFFFAOYSA-N -1 0 181.191 0.700 50 0 in-vitro ACAARM Cc1nc(C)c(CC(=O)[O-])c(=O)[nH]1 5045421 342998251 /nfs/dbraw/zinc/99/82/51/342998251.db2.gz VOOQEOLOKRTHEB-UHFFFAOYSA-N -1 0 182.179 0.014 50 0 in-vitro ACAARM CCCCCNc1nc(=O)cn[n-]1 5009508 342998360 /nfs/dbraw/zinc/99/83/60/342998360.db2.gz LYZXBGYWEUYIEO-UHFFFAOYSA-N -1 0 182.227 0.767 50 0 ACAARM CC1(C)C[C@H](C(=O)[O-])C(=O)O1 5082522 342998772 /nfs/dbraw/zinc/99/87/72/342998772.db2.gz DWKOJUAMEBEFOX-SCSAIBSYSA-N -1 0 158.153 0.413 50 0 ACAARM Cc1nc2c(c(=O)[nH]1)CCC2 5183729 342999581 /nfs/dbraw/zinc/99/95/81/342999581.db2.gz GPHGETSVSBZRQC-UHFFFAOYSA-N -1 0 150.181 0.567 50 0 in-vitro ACAARM CCCN1C[C@H](C(=O)[O-])CC1=O 5246815 343000312 /nfs/dbraw/zinc/00/03/12/343000312.db2.gz WTCXUEZECUORFV-ZCFIWIBFSA-N -1 0 171.196 0.330 50 0 in-vitro ACAARM CCCN1C[C@@H](C(=O)[O-])CC1=O 5246819 343000409 /nfs/dbraw/zinc/00/04/09/343000409.db2.gz WTCXUEZECUORFV-LURJTMIESA-N -1 0 171.196 0.330 50 0 in-vitro ACAARM O=c1[nH]c2ccc([S@@](=O)[O-])cc2o1 5344590 343001493 /nfs/dbraw/zinc/00/14/93/343001493.db2.gz YDEISWQNLVCZJH-UHFFFAOYSA-N -1 0 199.187 0.702 50 0 ACAARM CCC(CC)(CO)C(=O)[O-] 5460098 343003070 /nfs/dbraw/zinc/00/30/70/343003070.db2.gz NGNICDYIWUGSEY-UHFFFAOYSA-N -1 0 146.186 0.870 50 0 ACAARM CCCCN1C[C@@H](C(=O)[O-])CC1=O 5487872 343003328 /nfs/dbraw/zinc/00/33/28/343003328.db2.gz LLPSQGIRADJCIU-ZETCQYMHSA-N -1 0 185.223 0.720 50 0 in-vitro ACAARM C[C@H]1Oc2ccccc2C(=O)[N-]C1=O 5515727 343004196 /nfs/dbraw/zinc/00/41/96/343004196.db2.gz LOVMZNJEAZNTAA-ZCFIWIBFSA-N -1 0 191.186 0.724 50 0 ACAARM Cc1cc(=O)n2nc(C)[n-]c2n1 5612133 343005663 /nfs/dbraw/zinc/00/56/63/343005663.db2.gz XHALDIFKSJQPGL-UHFFFAOYSA-N -1 0 164.168 0.034 50 0 ACAARM Cc1cc(=O)n2[n-]c(=S)sc2n1 5722057 343007288 /nfs/dbraw/zinc/00/72/88/343007288.db2.gz IRUKGGHQKGTAPN-UHFFFAOYSA-N -1 0 199.260 0.748 50 0 ACAARM Cc1ccc(S(=O)(=O)[O-])cn1 6485569 343014603 /nfs/dbraw/zinc/01/46/03/343014603.db2.gz QFPGRDDFLCHSMR-UHFFFAOYSA-N -1 0 173.193 0.637 50 0 in-vitro ACAARM Cc1ccc(S(=O)(=O)[O-])c(O)c1 5765310 343008014 /nfs/dbraw/zinc/00/80/14/343008014.db2.gz GCFPFWRHYINTRX-UHFFFAOYSA-N -1 0 188.204 0.947 50 0 in-vitro ACAARM CCCC(=O)N1CCC[C@H]1C(=O)[O-] 5819594 343008473 /nfs/dbraw/zinc/00/84/73/343008473.db2.gz PNRXXKVCHJXHPZ-ZETCQYMHSA-N -1 0 185.223 0.862 50 0 in-vitro ACAARM CCC1(CC)OC(=O)[N-]C1=O 5819442 343008578 /nfs/dbraw/zinc/00/85/78/343008578.db2.gz LANUZOBKRIJYEJ-UHFFFAOYSA-N -1 0 157.169 0.812 50 0 ACAARM CCCC(=O)N1CCC[C@@H]1C(=O)[O-] 5819593 343008606 /nfs/dbraw/zinc/00/86/06/343008606.db2.gz PNRXXKVCHJXHPZ-SSDOTTSWSA-N -1 0 185.223 0.862 50 0 in-vitro ACAARM CC[C@H](O)[C@@H](C)C(=O)[O-] 5923127 343009514 /nfs/dbraw/zinc/00/95/14/343009514.db2.gz NVIHALDXJWGLFD-UHNVWZDZSA-N -1 0 132.159 0.478 50 0 in-man ACAARM CC[C@@H](CO)C(=O)[O-] 5922974 343009527 /nfs/dbraw/zinc/00/95/27/343009527.db2.gz ZMZQVAUJTDKQGE-BYPYZUCNSA-N -1 0 118.132 0.090 50 0 endogenous,in-man ACAARM CC[C@H](O)[C@H](C)C(=O)[O-] 5923167 343009660 /nfs/dbraw/zinc/00/96/60/343009660.db2.gz NVIHALDXJWGLFD-WHFBIAKZSA-N -1 0 132.159 0.478 50 0 in-man ACAARM CC(C)NC(=O)CCCC(=O)[O-] 5909791 343009704 /nfs/dbraw/zinc/00/97/04/343009704.db2.gz CLFRIXJGHWEGNO-UHFFFAOYSA-N -1 0 173.212 0.766 50 0 in-vitro ACAARM CC[C@@H](O)[C@H](C)C(=O)[O-] 5925887 343010015 /nfs/dbraw/zinc/01/00/15/343010015.db2.gz NVIHALDXJWGLFD-CRCLSJGQSA-N -1 0 132.159 0.478 50 0 in-man ACAARM C[C@H](O)CCC(=O)[O-] 6020467 343011070 /nfs/dbraw/zinc/01/10/70/343011070.db2.gz FMHKPLXYWVCLME-BYPYZUCNSA-N -1 0 118.132 0.232 50 0 in-vivo ACAARM Cc1nc(SCC(=O)[O-])n[nH]1 6008258 343011217 /nfs/dbraw/zinc/01/12/17/343011217.db2.gz OJUNWHNRDPRNBR-UHFFFAOYSA-N -1 0 173.197 0.290 50 0 in-man ACAARM C[C@H](O)[C@@H](C)C(=O)[O-] 6036974 343011504 /nfs/dbraw/zinc/01/15/04/343011504.db2.gz VEXDRERIMPLZLU-DMTCNVIQSA-N -1 0 118.132 0.088 50 0 endogenous,in-man ACAARM C[C@H](O)[C@H](C)C(=O)[O-] 6030197 343011537 /nfs/dbraw/zinc/01/15/37/343011537.db2.gz VEXDRERIMPLZLU-IMJSIDKUSA-N -1 0 118.132 0.088 50 0 endogenous,in-man ACAARM CCC(=O)[O-] 6050663 343011794 /nfs/dbraw/zinc/01/17/94/343011794.db2.gz XBDQKXXYIPTUBI-UHFFFAOYSA-N -1 0 74.079 0.481 50 0 endogenous,world ACAARM Cc1cc(S(=O)(=O)[O-])ccn1 6088379 343012561 /nfs/dbraw/zinc/01/25/61/343012561.db2.gz FCKNSNOLDXDAHG-UHFFFAOYSA-N -1 0 173.193 0.637 50 0 ACAARM Cc1cccc(S(=O)(=O)[O-])n1 6088382 343012630 /nfs/dbraw/zinc/01/26/30/343012630.db2.gz FUCMTRQGODEADU-UHFFFAOYSA-N -1 0 173.193 0.637 50 0 ACAARM Cc1cnccc1S(=O)(=O)[O-] 6088387 343012730 /nfs/dbraw/zinc/01/27/30/343012730.db2.gz YLZRQBQLRFXQPL-UHFFFAOYSA-N -1 0 173.193 0.637 50 0 ACAARM Cc1ccnc(S(=O)(=O)[O-])c1 6088378 343012748 /nfs/dbraw/zinc/01/27/48/343012748.db2.gz CPONZDBBPJRDSU-UHFFFAOYSA-N -1 0 173.193 0.637 50 0 ACAARM C[C@H](Sc1nncn1C)C(=O)[O-] 6175328 343013017 /nfs/dbraw/zinc/01/30/17/343013017.db2.gz XCOHBZMWQFIYRS-BYPYZUCNSA-N -1 0 187.224 0.380 50 0 in-vitro ACAARM Cc1cncc(S(=O)(=O)[O-])c1 6199172 343013368 /nfs/dbraw/zinc/01/33/68/343013368.db2.gz GHCQNEIFBBBMQB-UHFFFAOYSA-N -1 0 173.193 0.637 50 0 ACAARM Cc1cc(=O)[nH]c(C)c1C(=O)[O-] 6420598 343014130 /nfs/dbraw/zinc/01/41/30/343014130.db2.gz KEUKIIMPYLKESR-UHFFFAOYSA-N -1 0 167.164 0.690 50 0 in-vitro ACAARM C[C@H](NC(=O)c1ccncc1)C(=O)[O-] 6467839 343014800 /nfs/dbraw/zinc/01/48/00/343014800.db2.gz DYXRSQPSAHILRE-LURJTMIESA-N -1 0 194.190 0.285 50 0 in-vitro ACAARM CCC(=O)Nc1nonc1C(=O)[O-] 6461904 343014814 /nfs/dbraw/zinc/01/48/14/343014814.db2.gz LOKOBMSWDMCGRI-UHFFFAOYSA-N -1 0 185.139 0.116 50 0 ACAARM Cc1cc(C)c2c(=O)[n-]c(=O)nc-2[nH]1 6493716 343015179 /nfs/dbraw/zinc/01/51/79/343015179.db2.gz GWRLBRPCUYQBGI-UHFFFAOYSA-N -1 0 191.190 0.228 50 0 ACAARM CCN1C(=S)N=NC1CC(=O)[O-] 6605311 343015637 /nfs/dbraw/zinc/01/56/37/343015637.db2.gz AKCYFBBMSYQYGJ-UHFFFAOYSA-N -1 0 187.224 0.214 50 0 ACAARM CC(C)n1nn[n-]c1=S 6880577 343016974 /nfs/dbraw/zinc/01/69/74/343016974.db2.gz SANFJGZEVHYFAL-UHFFFAOYSA-N -1 0 144.203 0.543 50 0 in-vitro ACAARM Cc1nc(C)c(CCC(=O)[O-])c(=O)[nH]1 7370768 343017153 /nfs/dbraw/zinc/01/71/53/343017153.db2.gz LEQWIISCIONADN-UHFFFAOYSA-N -1 0 196.206 0.404 50 0 ACAARM CCCCn1c([O-])cc(=O)[nH]c1=O 7261573 343017202 /nfs/dbraw/zinc/01/72/02/343017202.db2.gz HBJDKUILXQYCHV-UHFFFAOYSA-N -1 0 184.195 0.255 50 0 ACAARM C[C@H](Sc1nc[nH]n1)C(=O)[O-] 8362800 343018241 /nfs/dbraw/zinc/01/82/41/343018241.db2.gz OWBRQFLNBAGCPU-VKHMYHEASA-N -1 0 173.197 0.370 50 0 in-vitro ACAARM Cc1nccn1CCC(=O)[O-] 8535846 343018449 /nfs/dbraw/zinc/01/84/49/343018449.db2.gz UVICIJVLATWAES-UHFFFAOYSA-O -1 0 155.177 0.085 50 0 ACAARM Cc1nc[n-]c(=O)c1F 8462040 343018605 /nfs/dbraw/zinc/01/86/05/343018605.db2.gz JLXKUJWGTMEFDD-UHFFFAOYSA-N -1 0 128.106 0.217 50 0 ACAARM Cc1ncc(Cl)c(=O)[n-]1 8462065 343018625 /nfs/dbraw/zinc/01/86/25/343018625.db2.gz GHJOKLMPIJLWBU-UHFFFAOYSA-N -1 0 144.561 0.732 50 0 in-vitro ACAARM Cc1ncc(F)c(=O)[n-]1 8462068 343018643 /nfs/dbraw/zinc/01/86/43/343018643.db2.gz DMTSFVIMARJLRP-UHFFFAOYSA-N -1 0 128.106 0.217 50 0 in-vitro ACAARM Cc1cc(C)c(C(=O)[O-])c(=O)[nH]1 8615770 343018987 /nfs/dbraw/zinc/01/89/87/343018987.db2.gz IBXQMVFDHWEASI-UHFFFAOYSA-N -1 0 167.164 0.690 50 0 in-vitro ACAARM Cc1cc(=O)[nH][n-]c1=O 8616895 343019048 /nfs/dbraw/zinc/01/90/48/343019048.db2.gz QAVYOWFNXMHVEL-UHFFFAOYSA-N -1 0 126.115 0.196 50 0 in-vitro ACAARM Cc1cc(C(=O)[O-])cc(=O)[nH]1 8615084 343019071 /nfs/dbraw/zinc/01/90/71/343019071.db2.gz NQXYVTIQDNOHFM-UHFFFAOYSA-N -1 0 153.137 0.794 50 0 biogenic,in-vitro ACAARM Cc1nn2c(=O)c3c(nc2[n-]1)CCC3 8602321 343019114 /nfs/dbraw/zinc/01/91/14/343019114.db2.gz SRJOWISKHZCADO-UHFFFAOYSA-N -1 0 190.206 0.627 50 0 ACAARM Cc1nc[n-]c(=O)c1Cl 8672847 343019485 /nfs/dbraw/zinc/01/94/85/343019485.db2.gz YIDUVRHFPFLCLN-UHFFFAOYSA-N -1 0 144.561 0.732 50 0 in-vitro ACAARM CCc1[nH]ncc1C(=O)[O-] 8700063 343019847 /nfs/dbraw/zinc/01/98/47/343019847.db2.gz XUSKPMMPOGGMKA-UHFFFAOYSA-N -1 0 140.142 0.670 50 0 ACAARM CCc1oncc1C(=O)[O-] 8700121 343019895 /nfs/dbraw/zinc/01/98/95/343019895.db2.gz YGUUMRJFLRVBOD-UHFFFAOYSA-N -1 0 141.126 0.935 50 0 in-vitro ACAARM Cc1[nH]ncc1C(=O)[O-] 8700060 343020111 /nfs/dbraw/zinc/02/01/11/343020111.db2.gz HLYYXPDTFLUERX-UHFFFAOYSA-N -1 0 126.115 0.416 50 0 in-vitro ACAARM CCCCNc1nc(=O)c(C)n[n-]1 8739227 343020696 /nfs/dbraw/zinc/02/06/96/343020696.db2.gz HDIYUTCTIYWUIA-UHFFFAOYSA-N -1 0 182.227 0.685 50 0 ACAARM CCn1nc(C(=O)[O-])cc1C 8733281 343020710 /nfs/dbraw/zinc/02/07/10/343020710.db2.gz DMGJEACTEOFQPI-UHFFFAOYSA-N -1 0 154.169 0.910 50 0 in-vitro ACAARM CCCCNc1nc(=O)cn[n-]1 8739399 343020744 /nfs/dbraw/zinc/02/07/44/343020744.db2.gz MPUIFNWGFNZZNS-UHFFFAOYSA-N -1 0 168.200 0.377 50 0 ACAARM Cc1c(C)[n+]([O-])cn1[C@H](C)C(=O)[O-] 8733322 343020763 /nfs/dbraw/zinc/02/07/63/343020763.db2.gz TZGFUTUVAGFAQT-SSDOTTSWSA-N -1 0 184.195 0.384 50 0 ACAARM Cc1nn2c(=O)c(C)c(C)nc2[n-]1 9189980 343020990 /nfs/dbraw/zinc/02/09/90/343020990.db2.gz YNZCUSROEREQGV-UHFFFAOYSA-N -1 0 178.195 0.343 50 0 in-vitro ACAARM Cc1nc(N)[nH]c(=O)c1[C@@H](C)C(=O)[O-] 8743584 343021258 /nfs/dbraw/zinc/02/12/58/343021258.db2.gz UNLZKIKEQJVZEJ-GSVOUGTGSA-N -1 0 197.194 0.261 50 0 ACAARM Cc1nn2c(=O)c(N)c(C)nc2[n-]1 9604815 343021608 /nfs/dbraw/zinc/02/16/08/343021608.db2.gz ISUDSUKPJJOHQO-UHFFFAOYSA-N -1 0 179.183 0.029 50 0 ACAARM Cc1nn(C)c(C)c1CC(=O)[O-] 9305330 343021688 /nfs/dbraw/zinc/02/16/88/343021688.db2.gz CHXWPRZFNRRXAA-UHFFFAOYSA-N -1 0 168.196 0.664 50 0 in-vitro ACAARM Cc1n[n-]c(=NN)s1 9584705 343021727 /nfs/dbraw/zinc/02/17/27/343021727.db2.gz PSWYDEPZBJNSQS-UHFFFAOYSA-N -1 0 130.176 0.132 50 0 in-vitro ACAARM CC[C@H](C(=O)[O-])n1cccn1 10473497 343022176 /nfs/dbraw/zinc/02/21/76/343022176.db2.gz IEXRRMGTTDOMLK-ZCFIWIBFSA-N -1 0 154.169 0.919 50 0 in-vitro ACAARM Cc1cc(C(=O)[O-])c(C)nn1 11729632 343023995 /nfs/dbraw/zinc/02/39/95/343023995.db2.gz RDTNGZBVMDDUJF-UHFFFAOYSA-N -1 0 152.153 0.792 50 0 in-vitro ACAARM Cc1cc(=O)cc(C)n1CC(=O)[O-] 11691703 343024034 /nfs/dbraw/zinc/02/40/34/343024034.db2.gz AHLFSLOPBIURNM-UHFFFAOYSA-N -1 0 181.191 0.550 50 0 ACAARM Cc1cc(C(=O)[O-])nc(C)n1 11729645 343024130 /nfs/dbraw/zinc/02/41/30/343024130.db2.gz MCFSYMKFEOQWAU-UHFFFAOYSA-N -1 0 152.153 0.792 50 0 in-vitro ACAARM C[C@H]1CN([C@H](C)C(=O)[O-])C[C@@H](C)O1 11798219 343024507 /nfs/dbraw/zinc/02/45/07/343024507.db2.gz MXAGXWIBRZPNRW-GJMOJQLCSA-N -1 0 187.239 0.569 50 0 in-vitro ACAARM C[C@H](NC(=O)C(C)(C)C)C(=O)[O-] 11888799 343025919 /nfs/dbraw/zinc/02/59/19/343025919.db2.gz YZCGBCIVGWGNAU-YFKPBYRVSA-N -1 0 173.212 0.622 50 0 ACAARM CCC(CC)C(=O)NCC(=O)[O-] 11888607 343025938 /nfs/dbraw/zinc/02/59/38/343025938.db2.gz WYBPOIJTBSCBSH-UHFFFAOYSA-N -1 0 173.212 0.623 50 0 in-vitro ACAARM CCCC(=O)N[C@@H](C)C(=O)[O-] 11888741 343026022 /nfs/dbraw/zinc/02/60/22/343026022.db2.gz DTIMTCJMOWXMGT-YFKPBYRVSA-N -1 0 159.185 0.376 50 0 ACAARM CC(C)c1cc(C(=O)[O-])[nH]c(=O)n1 11903871 343026621 /nfs/dbraw/zinc/02/66/21/343026621.db2.gz IBNOXNVZEQCGHI-UHFFFAOYSA-N -1 0 182.179 0.592 50 0 ACAARM CCC(=O)NCCCC(=O)[O-] 11891815 343026684 /nfs/dbraw/zinc/02/66/84/343026684.db2.gz UFASKFHKXRSOSG-UHFFFAOYSA-N -1 0 159.185 0.377 50 0 ACAARM CCC(=O)N1CCC[C@H](C(=O)[O-])C1 11891187 343026780 /nfs/dbraw/zinc/02/67/80/343026780.db2.gz OHZLEWCRNCMLGD-ZETCQYMHSA-N -1 0 185.223 0.720 50 0 in-vitro ACAARM CCC(=O)N1CCC[C@@H](C(=O)[O-])C1 11891183 343026900 /nfs/dbraw/zinc/02/69/00/343026900.db2.gz OHZLEWCRNCMLGD-SSDOTTSWSA-N -1 0 185.223 0.720 50 0 in-vitro ACAARM CC(C)OCC(=O)[O-] 12243751 343028336 /nfs/dbraw/zinc/02/83/36/343028336.db2.gz OAIRTVZAAFZBMR-UHFFFAOYSA-N -1 0 118.132 0.496 50 0 in-vitro ACAARM Cc1nnc(NCC(C)C)[n-]c1=O 11990303 343028346 /nfs/dbraw/zinc/02/83/46/343028346.db2.gz SQHUEOOHRFOPFY-UHFFFAOYSA-N -1 0 182.227 0.541 50 0 ACAARM CCn1nccc1CCC(=O)[O-] 12358035 343028698 /nfs/dbraw/zinc/02/86/98/343028698.db2.gz DKWYKTCGWDZJFW-UHFFFAOYSA-N -1 0 168.196 0.920 50 0 ACAARM Cc1cc(C(=O)[O-])c2cnn(C)c2n1 12351558 343028700 /nfs/dbraw/zinc/02/87/00/343028700.db2.gz WWHVRJTUXJGXCO-UHFFFAOYSA-N -1 0 191.190 0.975 50 0 in-vitro ACAARM C[C@@H](CC(=O)[O-])[C@H]1COCCO1 12383400 343029563 /nfs/dbraw/zinc/02/95/63/343029563.db2.gz RNUUDXKPUOWEGZ-NKWVEPMBSA-N -1 0 174.196 0.513 50 0 ACAARM CC(C)N1C[C@H](C(=O)[O-])CCC1=O 12382458 343029572 /nfs/dbraw/zinc/02/95/72/343029572.db2.gz AURZNDIACRTZIX-SSDOTTSWSA-N -1 0 185.223 0.718 50 0 in-vitro ACAARM C[C@H](CC(=O)[O-])[C@H]1COCCO1 12383401 343029608 /nfs/dbraw/zinc/02/96/08/343029608.db2.gz RNUUDXKPUOWEGZ-RNFRBKRXSA-N -1 0 174.196 0.513 50 0 ACAARM C[C@H](CC(=O)[O-])[C@@H]1COCCO1 12383399 343029649 /nfs/dbraw/zinc/02/96/49/343029649.db2.gz RNUUDXKPUOWEGZ-RQJHMYQMSA-N -1 0 174.196 0.513 50 0 ACAARM CCn1cc(N)c(C(=O)[O-])n1 12394755 343029651 /nfs/dbraw/zinc/02/96/51/343029651.db2.gz AQXFKFVHCZFFSH-UHFFFAOYSA-N -1 0 155.157 0.183 50 0 in-vitro ACAARM C[C@@H](CC(=O)[O-])[C@@H]1COCCO1 12383398 343029671 /nfs/dbraw/zinc/02/96/71/343029671.db2.gz RNUUDXKPUOWEGZ-BQBZGAKWSA-N -1 0 174.196 0.513 50 0 ACAARM Cc1[n-]n2ncnc2c(=O)c1Cl 12372149 343029680 /nfs/dbraw/zinc/02/96/80/343029680.db2.gz RTNHIFRJKNEBDP-UHFFFAOYSA-N -1 0 184.586 0.792 50 0 ACAARM Cc1c(N)c(C(=O)[O-])nn1C 12394759 343029685 /nfs/dbraw/zinc/02/96/85/343029685.db2.gz CKIUXQOQGQBDAS-UHFFFAOYSA-N -1 0 155.157 0.009 50 0 in-vitro ACAARM Cc1cc(N)nn1[C@@H](C)C(=O)[O-] 12397727 343029966 /nfs/dbraw/zinc/02/99/66/343029966.db2.gz SENKNPGXPNQRAN-YFKPBYRVSA-N -1 0 169.184 0.419 50 0 in-vitro ACAARM Cc1noc(C(=O)[O-])c1C 12396774 343029988 /nfs/dbraw/zinc/02/99/88/343029988.db2.gz AYRXTAVFKKHROS-UHFFFAOYSA-N -1 0 141.126 0.990 50 0 ACAARM CCn1nc(N)cc1C(=O)[O-] 12397730 343030050 /nfs/dbraw/zinc/03/00/50/343030050.db2.gz RMZXCPOUDMOQNW-UHFFFAOYSA-N -1 0 155.157 0.183 50 0 ACAARM Cc1cc(C(=O)[O-])n2ncnc2n1 12396782 343030104 /nfs/dbraw/zinc/03/01/04/343030104.db2.gz RKAWJDPFMFPHRW-UHFFFAOYSA-N -1 0 178.151 0.131 50 0 in-vitro ACAARM Cc1cnc2nc(C(=O)[O-])nn2c1 12397096 343030160 /nfs/dbraw/zinc/03/01/60/343030160.db2.gz JKMCNFGPCAFLOJ-UHFFFAOYSA-N -1 0 178.151 0.131 50 0 in-vitro ACAARM C[C@H](C(=O)[O-])n1cccn1 12396107 343030199 /nfs/dbraw/zinc/03/01/99/343030199.db2.gz BIFKSWDIQROCGX-RXMQYKEDSA-N -1 0 140.142 0.529 50 0 in-vitro ACAARM Cc1c(N)cnn1[C@H](C)C(=O)[O-] 12397003 343030253 /nfs/dbraw/zinc/03/02/53/343030253.db2.gz WXQXKLZMIYCHNN-RXMQYKEDSA-N -1 0 169.184 0.419 50 0 in-vitro ACAARM Cc1c(N)cnn1[C@@H](C)C(=O)[O-] 12397001 343030259 /nfs/dbraw/zinc/03/02/59/343030259.db2.gz WXQXKLZMIYCHNN-YFKPBYRVSA-N -1 0 169.184 0.419 50 0 in-vitro ACAARM CCn1nccc1COCC(=O)[O-] 12398860 343030418 /nfs/dbraw/zinc/03/04/18/343030418.db2.gz KGIXHKLHIFDARL-UHFFFAOYSA-N -1 0 184.195 0.504 50 0 ACAARM Cc1cc(COCC(=O)[O-])n(C)n1 12398859 343030464 /nfs/dbraw/zinc/03/04/64/343030464.db2.gz OIIHFONHCFBFQW-UHFFFAOYSA-N -1 0 184.195 0.330 50 0 ACAARM Cc1cc(COCC(=O)[O-])on1 12398799 343030541 /nfs/dbraw/zinc/03/05/41/343030541.db2.gz JLTTUNQXSPDJFU-UHFFFAOYSA-N -1 0 171.152 0.584 50 0 ACAARM CCc1nn2c(=O)c(N)c(C)nc2[n-]1 12413607 343030902 /nfs/dbraw/zinc/03/09/02/343030902.db2.gz VWFYVIRMYRGPON-UHFFFAOYSA-N -1 0 193.210 0.283 50 0 ACAARM Cc1ccc(S(=O)(=O)[O-])c(C)n1 12404634 343031040 /nfs/dbraw/zinc/03/10/40/343031040.db2.gz BLFGITBDEIUSLI-UHFFFAOYSA-N -1 0 187.220 0.945 50 0 in-vitro ACAARM C[C@H](C(=O)[O-])n1cccc1C=O 12404607 343031054 /nfs/dbraw/zinc/03/10/54/343031054.db2.gz UCFYTGMADQFCTL-ZCFIWIBFSA-N -1 0 167.164 0.946 50 0 ACAARM CC(C)OCCC(=O)[O-] 12481080 343031444 /nfs/dbraw/zinc/03/14/44/343031444.db2.gz DVNBASXKSCNLKQ-UHFFFAOYSA-N -1 0 132.159 0.886 50 0 in-vitro ACAARM Cc1noc(CCC(=O)[O-])n1 12505439 343031500 /nfs/dbraw/zinc/03/15/00/343031500.db2.gz MBAYLWWSEVELLJ-UHFFFAOYSA-N -1 0 156.141 0.395 50 0 in-vitro ACAARM Cc1nn(C)c(=O)c(C(=O)[O-])c1C 12505856 343031973 /nfs/dbraw/zinc/03/19/73/343031973.db2.gz RHIRDMLVZNVVAP-UHFFFAOYSA-N -1 0 182.179 0.095 50 0 ACAARM CCC1C(=O)NC(=S)N=C1[O-] 12653741 343032038 /nfs/dbraw/zinc/03/20/38/343032038.db2.gz KEBHIEYNAGFLSF-UHFFFAOYSA-N -1 0 172.209 0.739 50 0 ACAARM CC[C@@](C)(O)CC(=O)[O-] 12953982 343032510 /nfs/dbraw/zinc/03/25/10/343032510.db2.gz KEGHVPSZIWXTPY-ZCFIWIBFSA-N -1 0 132.159 0.622 50 0 in-vitro ACAARM Cc1nc(C(C)C)[nH]c(=O)c1C(=O)[O-] 12769731 343032623 /nfs/dbraw/zinc/03/26/23/343032623.db2.gz RJZSTYHUMGUVDS-UHFFFAOYSA-N -1 0 196.206 0.900 50 0 ACAARM Cc1cc(=S)n2nc[n-]c2n1 12998110 343032941 /nfs/dbraw/zinc/03/29/41/343032941.db2.gz VLJHBRJKVDNXKC-UHFFFAOYSA-N -1 0 166.209 0.721 50 0 ACAARM CC1=CC(=O)C(C(=O)[O-])C(=O)N1 12958789 343033098 /nfs/dbraw/zinc/03/30/98/343033098.db2.gz AEZBEQWWMNSAGB-UHFFFAOYSA-N -1 0 169.136 0.499 50 0 in-vitro ACAARM CC1=NO[C@@H](C(=O)[O-])C1 13483711 343035236 /nfs/dbraw/zinc/03/52/36/343035236.db2.gz ADUZMHIDLNHECM-SCSAIBSYSA-N -1 0 129.115 0.236 50 0 in-vitro ACAARM CCn1cncc1C(=O)[O-] 13483637 343035263 /nfs/dbraw/zinc/03/52/63/343035263.db2.gz QXDVIFCTZBKLMY-UHFFFAOYSA-N -1 0 140.142 0.601 50 0 in-vitro ACAARM CCc1noc(CCC(=O)[O-])n1 13483699 343035321 /nfs/dbraw/zinc/03/53/21/343035321.db2.gz PWGZQPCRFOELNG-UHFFFAOYSA-N -1 0 170.168 0.649 50 0 ACAARM CC1=NO[C@H](C(=O)[O-])C1 13483713 343035386 /nfs/dbraw/zinc/03/53/86/343035386.db2.gz ADUZMHIDLNHECM-BYPYZUCNSA-N -1 0 129.115 0.236 50 0 in-vitro ACAARM Cc1cnc2cc(C(=O)[O-])nn2c1 13535967 343035795 /nfs/dbraw/zinc/03/57/95/343035795.db2.gz KTXQJOIYJTZWDA-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 ACAARM CC(C)[C@H](Nc1ncccn1)C(=O)[O-] 13536186 343035806 /nfs/dbraw/zinc/03/58/06/343035806.db2.gz RKKICYDIFVXALK-ZETCQYMHSA-N -1 0 195.222 0.998 50 0 ACAARM CCCC[C@@H](NC(N)=O)C(=O)[O-] 13537030 343035809 /nfs/dbraw/zinc/03/58/09/343035809.db2.gz CRTBNFJSWPZSQM-RXMQYKEDSA-N -1 0 174.200 0.298 50 0 in-vitro ACAARM Cc1ncncc1C(=O)[O-] 13561578 343036301 /nfs/dbraw/zinc/03/63/01/343036301.db2.gz MGRYVXAAUYHOSI-UHFFFAOYSA-N -1 0 138.126 0.483 50 0 ACAARM Cc1nc(N)nc(C)c1CC(=O)[O-] 13566365 343036391 /nfs/dbraw/zinc/03/63/91/343036391.db2.gz VWMVDEYWTMKUNJ-UHFFFAOYSA-N -1 0 181.195 0.303 50 0 in-vitro ACAARM Cc1nc2ncc(C(=O)[O-])c(C)n2n1 13638994 343036687 /nfs/dbraw/zinc/03/66/87/343036687.db2.gz QCFVEWTUXVBYFH-UHFFFAOYSA-N -1 0 192.178 0.439 50 0 in-vitro ACAARM Cc1nc2c(c(=O)[nH]1)CSCC2 13831221 343037742 /nfs/dbraw/zinc/03/77/42/343037742.db2.gz HRYKZAKEAVZGJD-UHFFFAOYSA-N -1 0 182.248 0.868 50 0 in-vivo ACAARM CC[C@@]1(C)OC(=O)C[C@@H]1C(=O)[O-] 14000586 343038120 /nfs/dbraw/zinc/03/81/20/343038120.db2.gz BDBXSROXDJGCEC-SVGQVSJJSA-N -1 0 172.180 0.803 50 0 in-vitro ACAARM Cc1nc(=O)n(CC(=O)[O-])c(C)c1C 14001661 343038124 /nfs/dbraw/zinc/03/81/24/343038124.db2.gz WNAGWIJNNDCRBD-UHFFFAOYSA-N -1 0 196.206 0.253 50 0 in-vitro ACAARM CC[C@H](C(=O)[O-])N1CCOCC1 14001799 343038215 /nfs/dbraw/zinc/03/82/15/343038215.db2.gz WMDSBNWXSJDRMD-SSDOTTSWSA-N -1 0 173.212 0.182 50 0 in-vitro ACAARM CC[C@]1(C)OC(=O)C[C@@H]1C(=O)[O-] 14000589 343038259 /nfs/dbraw/zinc/03/82/59/343038259.db2.gz BDBXSROXDJGCEC-XRGYYRRGSA-N -1 0 172.180 0.803 50 0 in-vitro ACAARM CC[C@]1(C)OC(=O)C[C@H]1C(=O)[O-] 14000596 343038287 /nfs/dbraw/zinc/03/82/87/343038287.db2.gz BDBXSROXDJGCEC-XNCJUZBTSA-N -1 0 172.180 0.803 50 0 in-vitro ACAARM Cc1c(C(=O)[O-])cnc2nncn12 14082940 343038293 /nfs/dbraw/zinc/03/82/93/343038293.db2.gz BMLKZINDHVBVKG-UHFFFAOYSA-N -1 0 178.151 0.131 50 0 in-vitro ACAARM CC[C@@]1(C)OC(=O)C[C@H]1C(=O)[O-] 14000592 343038317 /nfs/dbraw/zinc/03/83/17/343038317.db2.gz BDBXSROXDJGCEC-YLWLKBPMSA-N -1 0 172.180 0.803 50 0 in-vitro ACAARM O=C([O-])[C@H](Cc1ccccc1)NO 14503072 343038975 /nfs/dbraw/zinc/03/89/75/343038975.db2.gz VTPJSQTVPKSYCB-QMMMGPOBSA-N -1 0 181.191 0.661 50 0 in-vitro ACAARM CCc1ncc(C(=O)[O-])cn1 14608598 343039570 /nfs/dbraw/zinc/03/95/70/343039570.db2.gz KWYVXQIUKALVIQ-UHFFFAOYSA-N -1 0 152.153 0.737 50 0 in-vitro ACAARM CC(=O)Nc1ccc(C(=O)[O-])nc1 14944675 343040179 /nfs/dbraw/zinc/04/01/79/343040179.db2.gz WPZGIHCOKAJSHJ-UHFFFAOYSA-N -1 0 180.163 0.738 50 0 in-vitro ACAARM CC1=N[C@@H](C(=O)[O-])CS1 14983299 343040638 /nfs/dbraw/zinc/04/06/38/343040638.db2.gz AYLFNWRGEZKWFP-SCSAIBSYSA-N -1 0 145.183 0.605 50 0 in-vitro ACAARM CN(C)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-] 15412130 343041762 /nfs/dbraw/zinc/04/17/62/343041762.db2.gz RUAGRISAYPWYIU-SFYZADRCSA-N -1 0 197.234 0.742 50 0 ACAARM CN(C)C(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-] 15412133 343041806 /nfs/dbraw/zinc/04/18/06/343041806.db2.gz RUAGRISAYPWYIU-YUMQZZPRSA-N -1 0 197.234 0.742 50 0 ACAARM CN(C)C(=O)[C@H]1CC=CC[C@H]1C(=O)[O-] 15412139 343041939 /nfs/dbraw/zinc/04/19/39/343041939.db2.gz RUAGRISAYPWYIU-JGVFFNPUSA-N -1 0 197.234 0.742 50 0 ACAARM CN(C)C(=O)[C@@H]1CC=CC[C@H]1C(=O)[O-] 15412136 343041952 /nfs/dbraw/zinc/04/19/52/343041952.db2.gz RUAGRISAYPWYIU-HTQZYQBOSA-N -1 0 197.234 0.742 50 0 ACAARM CCCN1C[C@@H](C(=O)[O-])CCC1=O 15635604 343042566 /nfs/dbraw/zinc/04/25/66/343042566.db2.gz CJXIDYRIXNBPBI-ZETCQYMHSA-N -1 0 185.223 0.720 50 0 in-vitro ACAARM CCCN1C[C@H](C(=O)[O-])CCC1=O 15635606 343042808 /nfs/dbraw/zinc/04/28/08/343042808.db2.gz CJXIDYRIXNBPBI-SSDOTTSWSA-N -1 0 185.223 0.720 50 0 in-vitro ACAARM CCc1nc[n-]c(=O)c1F 16158677 343043552 /nfs/dbraw/zinc/04/35/52/343043552.db2.gz ZEMRCKIJEFNNCO-UHFFFAOYSA-N -1 0 142.133 0.471 50 0 in-vitro ACAARM Cc1nccnc1C(=O)[O-] 16124332 343043605 /nfs/dbraw/zinc/04/36/05/343043605.db2.gz DEDJQZNLAXYJBT-UHFFFAOYSA-N -1 0 138.126 0.483 50 0 in-vitro ACAARM Cc1nn2cnnc2c([O-])c1Cl 16249301 343043718 /nfs/dbraw/zinc/04/37/18/343043718.db2.gz PXDUYGFGEAAYNT-UHFFFAOYSA-N -1 0 184.586 0.792 50 0 ACAARM Cc1cncc2nc(C(=O)[O-])cn12 16124665 343043730 /nfs/dbraw/zinc/04/37/30/343043730.db2.gz IKILTTJLBLGUNP-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 ACAARM Cc1cnoc1C(=O)[O-] 16124590 343043744 /nfs/dbraw/zinc/04/37/44/343043744.db2.gz RITPLLYUVXGBFT-UHFFFAOYSA-N -1 0 127.099 0.681 50 0 in-vitro ACAARM CCCCCc1n[nH]c(=O)[n-]c1=O 16887347 343044527 /nfs/dbraw/zinc/04/45/27/343044527.db2.gz GZPLKGBFEYEFLF-UHFFFAOYSA-N -1 0 183.211 0.191 50 0 ACAARM CCc1c(C)nc(NC#N)[n-]c1=O 16884249 343044561 /nfs/dbraw/zinc/04/45/61/343044561.db2.gz OXGITRYDJPCXMB-UHFFFAOYSA-N -1 0 178.195 0.534 50 0 ACAARM Cc1nnc2ccc(C(=O)[O-])cn12 16847031 343044613 /nfs/dbraw/zinc/04/46/13/343044613.db2.gz SHYXTVRNKAUFPL-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 in-vitro ACAARM CCc1nnc2ccc(C(=O)[O-])cn12 16847034 343044651 /nfs/dbraw/zinc/04/46/51/343044651.db2.gz CRQJJFNDMIJPJR-UHFFFAOYSA-N -1 0 191.190 0.990 50 0 ACAARM Cc1nc(NC#N)[n-]c(=O)c1C 16884247 343044702 /nfs/dbraw/zinc/04/47/02/343044702.db2.gz DKOWRUQELBFYFO-UHFFFAOYSA-N -1 0 164.168 0.280 50 0 ACAARM CCCC[C@H](CO)C(=O)[O-] 16698003 343044731 /nfs/dbraw/zinc/04/47/31/343044731.db2.gz ICBHDGOFKNWYJO-ZCFIWIBFSA-N -1 0 146.186 0.870 50 0 ACAARM CN(C)Cc1cc(C(=O)[O-])no1 16943960 343045141 /nfs/dbraw/zinc/04/51/41/343045141.db2.gz OZAJCZWONVXBKU-UHFFFAOYSA-N -1 0 170.168 0.434 50 0 in-vitro ACAARM Cc1nc(C)c(F)c(=O)[n-]1 17289396 343046389 /nfs/dbraw/zinc/04/63/89/343046389.db2.gz LINWSDIYFZGXLA-UHFFFAOYSA-N -1 0 142.133 0.526 50 0 ACAARM CCC(=O)NC(C)(C)C(=O)[O-] 17537022 343046837 /nfs/dbraw/zinc/04/68/37/343046837.db2.gz ZPTPTTUSDRCJFW-UHFFFAOYSA-N -1 0 159.185 0.376 50 0 in-vitro ACAARM C[C@](N)(CC(=O)[O-])C(F)(F)F 17414432 343046947 /nfs/dbraw/zinc/04/69/47/343046947.db2.gz JXQZNGJGCYARFA-BYPYZUCNSA-N -1 0 171.118 0.741 50 0 ACAARM Cc1cc(=O)n2nc[n-]c2n1 17992563 343047691 /nfs/dbraw/zinc/04/76/91/343047691.db2.gz ZUIVNYGZFPOXFW-UHFFFAOYSA-N -1 0 150.141 0.138 50 0 in-vitro ACAARM Cc1[nH][nH]c(=O)c1CCC(=O)[O-] 18082626 343047956 /nfs/dbraw/zinc/04/79/56/343047956.db2.gz PNNJLBNMUVOWHB-UHFFFAOYSA-N -1 0 170.168 0.441 50 0 ACAARM CCc1nn2c(=O)cc(C)nc2[n-]1 18244219 343048191 /nfs/dbraw/zinc/04/81/91/343048191.db2.gz NXBDWXULDFBEMC-UHFFFAOYSA-N -1 0 178.195 0.701 50 0 ACAARM Cc1cc(=O)n2c(=S)[n-]nc2[nH]1 18206123 343048277 /nfs/dbraw/zinc/04/82/77/343048277.db2.gz UYLSIHIXQFROKL-UHFFFAOYSA-N -1 0 182.208 0.801 50 0 ACAARM Cc1cc(=O)n2ncc(C(=O)[O-])c2[nH]1 18206057 343048522 /nfs/dbraw/zinc/04/85/22/343048522.db2.gz MVGJSQSIGDDWRK-UHFFFAOYSA-N -1 0 193.162 0.029 50 0 ACAARM CCc1c([O-])nc2n(c1=O)CCS2 18209967 343048544 /nfs/dbraw/zinc/04/85/44/343048544.db2.gz GDYJYCACEOUBCJ-UHFFFAOYSA-N -1 0 198.247 0.617 50 0 ACAARM CC1=C(C(=O)[O-])OCCO1 19088124 343049274 /nfs/dbraw/zinc/04/92/74/343049274.db2.gz WZTMMYVTLOVLJI-UHFFFAOYSA-N -1 0 144.126 0.349 50 0 in-vitro ACAARM CC(C)Cc1cc(C(=O)[O-])nc(N)n1 19088505 343049299 /nfs/dbraw/zinc/04/92/99/343049299.db2.gz WHKPTEJDEXIZAF-UHFFFAOYSA-N -1 0 195.222 0.956 50 0 in-vitro ACAARM CC(C)c1cc(C(=O)[O-])nc(N)n1 19088502 343049515 /nfs/dbraw/zinc/04/95/15/343049515.db2.gz WSYVZUXMZXAAMW-UHFFFAOYSA-N -1 0 181.195 0.880 50 0 in-vitro ACAARM Cc1nccn1[C@@H](C)C(=O)[O-] 19090192 343049668 /nfs/dbraw/zinc/04/96/68/343049668.db2.gz ZXVMXMYFWOQFOM-YFKPBYRVSA-N -1 0 154.169 0.837 50 0 in-vitro ACAARM Cc1nccn1[C@H](C)C(=O)[O-] 19090196 343049865 /nfs/dbraw/zinc/04/98/65/343049865.db2.gz ZXVMXMYFWOQFOM-RXMQYKEDSA-N -1 0 154.169 0.837 50 0 in-vitro ACAARM CC[C@@H](OC)C(=O)[O-] 19091086 343050154 /nfs/dbraw/zinc/05/01/54/343050154.db2.gz GVSTYPOYHNVKHY-SCSAIBSYSA-N -1 0 118.132 0.496 50 0 in-vitro ACAARM CCc1ocnc1C(=O)[O-] 19090363 343050165 /nfs/dbraw/zinc/05/01/65/343050165.db2.gz CLOYJOKTKPMQCH-UHFFFAOYSA-N -1 0 141.126 0.935 50 0 in-vitro ACAARM CC[C@H](OC)C(=O)[O-] 19091090 343050259 /nfs/dbraw/zinc/05/02/59/343050259.db2.gz GVSTYPOYHNVKHY-BYPYZUCNSA-N -1 0 118.132 0.496 50 0 in-vitro ACAARM CC(C)Nc1ncc(C(=O)[O-])cn1 19091557 343050335 /nfs/dbraw/zinc/05/03/35/343050335.db2.gz KHKCJJIQFAWEGW-UHFFFAOYSA-N -1 0 181.195 0.995 50 0 in-vitro ACAARM CC[S@@](=O)CCC(=O)[O-] 19092428 343050590 /nfs/dbraw/zinc/05/05/90/343050590.db2.gz JINZVIZTKIBBOB-VIFPVBQESA-N -1 0 150.199 0.230 50 0 in-vitro ACAARM CN(C(=O)C(=O)[O-])c1ccccc1 19092767 343050793 /nfs/dbraw/zinc/05/07/93/343050793.db2.gz RMOUHWPZZGSLOT-UHFFFAOYSA-N -1 0 179.175 0.734 50 0 in-vitro ACAARM Cc1csc(NC(=O)C(=O)[O-])n1 19092856 343050806 /nfs/dbraw/zinc/05/08/06/343050806.db2.gz MBBULHVAUUGXHF-UHFFFAOYSA-N -1 0 186.192 0.475 50 0 in-vitro ACAARM CC[S@](=O)CCC(=O)[O-] 19092432 343050841 /nfs/dbraw/zinc/05/08/41/343050841.db2.gz JINZVIZTKIBBOB-SECBINFHSA-N -1 0 150.199 0.230 50 0 in-vitro ACAARM C[C@H]1CCCCN1C(=O)C(=O)[O-] 19092848 343050854 /nfs/dbraw/zinc/05/08/54/343050854.db2.gz DUGBUYIJTAXGAQ-LURJTMIESA-N -1 0 171.196 0.472 50 0 in-vitro ACAARM CC1=NO[C@](C)(C(=O)[O-])C1 19093280 343051020 /nfs/dbraw/zinc/05/10/20/343051020.db2.gz SKHXMZPMVWJQQE-LURJTMIESA-N -1 0 143.142 0.626 50 0 in-vitro ACAARM Cc1c[nH]c(C(=O)[O-])n1 19093618 343051233 /nfs/dbraw/zinc/05/12/33/343051233.db2.gz JYKNMRPMJXDBJS-UHFFFAOYSA-N -1 0 126.115 0.416 50 0 in-vitro ACAARM CC(C)[C@H](C(=O)[O-])n1cncn1 19409325 343054515 /nfs/dbraw/zinc/05/45/15/343054515.db2.gz LYDYKIXOBKOZQQ-ZCFIWIBFSA-N -1 0 169.184 0.560 50 0 in-vitro ACAARM CC(C)[C@@H](C(=O)[O-])n1cncn1 19409323 343054611 /nfs/dbraw/zinc/05/46/11/343054611.db2.gz LYDYKIXOBKOZQQ-LURJTMIESA-N -1 0 169.184 0.560 50 0 in-vitro ACAARM Cc1ccnc2c(C(=O)[O-])cnn12 19414073 343054767 /nfs/dbraw/zinc/05/47/67/343054767.db2.gz ZDHMVXYJWKLOQS-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 ACAARM CC(C)S(=O)(=O)[C@@H](C)C(=O)[O-] 19431242 343054938 /nfs/dbraw/zinc/05/49/38/343054938.db2.gz GMNRCTYVFSEYMB-YFKPBYRVSA-N -1 0 180.225 0.283 50 0 in-vitro ACAARM CN(CC(=O)[O-])c1ccccn1 19436540 343055015 /nfs/dbraw/zinc/05/50/15/343055015.db2.gz QDKWXVPNPFDKEY-UHFFFAOYSA-N -1 0 166.180 0.602 50 0 in-vitro ACAARM CC(C)S(=O)(=O)[C@H](C)C(=O)[O-] 19431244 343055185 /nfs/dbraw/zinc/05/51/85/343055185.db2.gz GMNRCTYVFSEYMB-RXMQYKEDSA-N -1 0 180.225 0.283 50 0 in-vitro ACAARM Cc1csc(NCC(=O)[O-])n1 19517779 343057120 /nfs/dbraw/zinc/05/71/20/343057120.db2.gz SUGCYSKUDKOKDX-UHFFFAOYSA-N -1 0 172.209 0.948 50 0 in-vitro ACAARM Cc1nc(CC(=O)[O-])no1 19682132 343058044 /nfs/dbraw/zinc/05/80/44/343058044.db2.gz PXSGMGFLCWXLJN-UHFFFAOYSA-N -1 0 142.114 0.005 50 0 in-vitro ACAARM CC(C)c1nc(CC(=O)[O-])no1 19682138 343058105 /nfs/dbraw/zinc/05/81/05/343058105.db2.gz GQMXAYSYMPKABP-UHFFFAOYSA-N -1 0 170.168 0.820 50 0 in-vitro ACAARM Cc1nccn1CC(=O)[O-] 19702780 343058517 /nfs/dbraw/zinc/05/85/17/343058517.db2.gz DKLNXONACKSAQI-UHFFFAOYSA-N -1 0 140.142 0.276 50 0 in-vitro ACAARM Cc1nccn1C[C@@H](C)C(=O)[O-] 19702105 343058572 /nfs/dbraw/zinc/05/85/72/343058572.db2.gz BJAINAMYPIMBFX-ZCFIWIBFSA-N -1 0 168.196 0.912 50 0 in-vitro ACAARM Cc1nccn1C[C@H](C)C(=O)[O-] 19702103 343058624 /nfs/dbraw/zinc/05/86/24/343058624.db2.gz BJAINAMYPIMBFX-LURJTMIESA-N -1 0 168.196 0.912 50 0 in-vitro ACAARM CCc1nccn1CC(=O)[O-] 19735632 343059631 /nfs/dbraw/zinc/05/96/31/343059631.db2.gz QIBUBNNYBJRUAV-UHFFFAOYSA-N -1 0 154.169 0.530 50 0 in-vitro ACAARM C[C@H]1C[C@@H](C(=O)[O-])N(C)C(=S)N1 19737103 343059929 /nfs/dbraw/zinc/05/99/29/343059929.db2.gz CDAJZCNTWUHNTF-WHFBIAKZSA-N -1 0 188.252 0.038 50 0 ACAARM Cc1nccc(C(=O)[O-])n1 19737067 343060019 /nfs/dbraw/zinc/06/00/19/343060019.db2.gz CDBDBWCUGHXFTN-UHFFFAOYSA-N -1 0 138.126 0.483 50 0 in-vitro ACAARM C[C@H](OCC1CC1)C(=O)[O-] 19870467 343062633 /nfs/dbraw/zinc/06/26/33/343062633.db2.gz MNKVYIQMSMWXSN-YFKPBYRVSA-N -1 0 144.170 0.886 50 0 in-vitro ACAARM CC(C)c1c(C(=O)[O-])cnn1CCO 20015922 343065878 /nfs/dbraw/zinc/06/58/78/343065878.db2.gz ISYCQMCZPBNBQV-UHFFFAOYSA-N -1 0 198.222 0.697 50 0 in-vitro ACAARM CC(C)Cc1c([O-])[nH]c(=O)[nH]c1=O 20103296 343067765 /nfs/dbraw/zinc/06/77/65/343067765.db2.gz QYYLHHNECWBHCD-UHFFFAOYSA-N -1 0 184.195 0.380 50 0 ACAARM CCc1ncc(C(=O)[O-])c(=O)[nH]1 20135965 343068066 /nfs/dbraw/zinc/06/80/66/343068066.db2.gz TXNBXCNSEIEFPJ-UHFFFAOYSA-N -1 0 168.152 0.031 50 0 ACAARM CC1CCN(C(=O)C(=O)[O-])CC1 20184933 343068477 /nfs/dbraw/zinc/06/84/77/343068477.db2.gz RKEQULRMXKXQCT-UHFFFAOYSA-N -1 0 171.196 0.330 50 0 in-vitro ACAARM C[C@H]1CCCN(C(=O)C(=O)[O-])C1 20185063 343068525 /nfs/dbraw/zinc/06/85/25/343068525.db2.gz PVOSNEINDNMSSD-LURJTMIESA-N -1 0 171.196 0.330 50 0 in-vitro ACAARM C[C@H](NC(=O)C(=O)[O-])c1ccccc1 20184957 343068747 /nfs/dbraw/zinc/06/87/47/343068747.db2.gz RVIXKSXCAWSWSX-ZETCQYMHSA-N -1 0 193.202 0.948 50 0 ACAARM CC[C@H]1CCCCN1C(=O)C(=O)[O-] 20204673 343068944 /nfs/dbraw/zinc/06/89/44/343068944.db2.gz WOLBDXZFJZWYIC-ZETCQYMHSA-N -1 0 185.223 0.862 50 0 ACAARM CC[C@@H]1CCCCN1C(=O)C(=O)[O-] 20204670 343069049 /nfs/dbraw/zinc/06/90/49/343069049.db2.gz WOLBDXZFJZWYIC-SSDOTTSWSA-N -1 0 185.223 0.862 50 0 ACAARM C[C@H](Oc1cccnc1)C(=O)[O-] 20216388 343069409 /nfs/dbraw/zinc/06/94/09/343069409.db2.gz ZREDEAUTHWGQBB-LURJTMIESA-N -1 0 167.164 0.934 50 0 in-vitro ACAARM Cc1nnc(CC(=O)[O-])o1 20216445 343069459 /nfs/dbraw/zinc/06/94/59/343069459.db2.gz NMZOVEKBDTVUDI-UHFFFAOYSA-N -1 0 142.114 0.005 50 0 in-vitro ACAARM Cc1nc(CSCC(=O)[O-])no1 20253564 343070426 /nfs/dbraw/zinc/07/04/26/343070426.db2.gz IJSJYNJJRJDZNN-UHFFFAOYSA-N -1 0 188.208 0.696 50 0 in-vitro ACAARM Cc1cc(C(=O)[O-])nc(N(C)C)n1 20264890 343070490 /nfs/dbraw/zinc/07/04/90/343070490.db2.gz FQUBTCRHHXVCTJ-UHFFFAOYSA-N -1 0 181.195 0.549 50 0 in-vitro ACAARM CCc1c(C(=O)[O-])cnc2ncnn12 20283164 343070775 /nfs/dbraw/zinc/07/07/75/343070775.db2.gz BFDGAVDRIIDJAB-UHFFFAOYSA-N -1 0 192.178 0.385 50 0 in-vitro ACAARM CN(CC(=O)[O-])C(=O)c1cccs1 20281764 343070869 /nfs/dbraw/zinc/07/08/69/343070869.db2.gz NRJFXOJRCYPZOT-UHFFFAOYSA-N -1 0 199.231 0.905 50 0 in-vitro ACAARM Cc1nc(C(=O)[O-])[nH]c1C 20272724 343070882 /nfs/dbraw/zinc/07/08/82/343070882.db2.gz GXHDGDMHQVCBDE-UHFFFAOYSA-N -1 0 140.142 0.725 50 0 ACAARM Cc1c(C(=O)[O-])cnc2cc(=O)[nH]n12 20342916 343071901 /nfs/dbraw/zinc/07/19/01/343071901.db2.gz JCGSRFSMSJIMCI-UHFFFAOYSA-N -1 0 193.162 0.442 50 0 in-vitro ACAARM Cc1nc(C(=O)[O-])no1 20357823 343071952 /nfs/dbraw/zinc/07/19/52/343071952.db2.gz UGENJCBDFKUWDO-UHFFFAOYSA-N -1 0 128.087 0.076 50 0 in-vitro ACAARM Cc1ncc(CCC(=O)[O-])c(=O)[nH]1 20397317 343072712 /nfs/dbraw/zinc/07/27/12/343072712.db2.gz WQBJLCAYUYAQSL-UHFFFAOYSA-N -1 0 182.179 0.096 50 0 ACAARM Cc1nnc(CC(=O)[O-])s1 20417491 343072844 /nfs/dbraw/zinc/07/28/44/343072844.db2.gz HNVQOJGVNCLRGI-UHFFFAOYSA-N -1 0 158.182 0.474 50 0 in-vitro ACAARM Cc1ncc(C(=O)[O-])nc1C 20417377 343072875 /nfs/dbraw/zinc/07/28/75/343072875.db2.gz HNFVMVJWZHNDNF-UHFFFAOYSA-N -1 0 152.153 0.792 50 0 in-vitro ACAARM Cc1ccc(N(C)CC(=O)[O-])nn1 20417946 343072953 /nfs/dbraw/zinc/07/29/53/343072953.db2.gz YMFZAIDZVLPUIX-UHFFFAOYSA-N -1 0 181.195 0.306 50 0 ACAARM Cc1ccc(=O)n(CCC(=O)[O-])n1 20417926 343073004 /nfs/dbraw/zinc/07/30/04/343073004.db2.gz XXSVPOJWRLVNLN-UHFFFAOYSA-N -1 0 182.179 0.026 50 0 ACAARM Cc1nc[nH]c1CC(=O)[O-] 20438965 343073322 /nfs/dbraw/zinc/07/33/22/343073322.db2.gz BINCHKHDIQXADS-UHFFFAOYSA-N -1 0 140.142 0.345 50 0 in-vitro ACAARM Cc1nnc(CCC(=O)[O-])s1 20440796 343073338 /nfs/dbraw/zinc/07/33/38/343073338.db2.gz JPQRYIALQBCIFL-UHFFFAOYSA-N -1 0 172.209 0.864 50 0 in-vitro ACAARM Cc1cc(C(=O)[O-])n2nccc2n1 20605034 343074723 /nfs/dbraw/zinc/07/47/23/343074723.db2.gz DKWZJDGNCHMWAL-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 in-vitro ACAARM CC(C)[C@@H](C(=O)[O-])N1CCOCC1 21058524 343075144 /nfs/dbraw/zinc/07/51/44/343075144.db2.gz OPLWEDUAHFKFOR-QMMMGPOBSA-N -1 0 187.239 0.428 50 0 biogenic ACAARM CC(C)[C@H](C(=O)[O-])N1CCOCC1 21058520 343075264 /nfs/dbraw/zinc/07/52/64/343075264.db2.gz OPLWEDUAHFKFOR-MRVPVSSYSA-N -1 0 187.239 0.428 50 0 biogenic ACAARM CCn1cc(C(=O)[O-])ccc1=O 21008747 343075292 /nfs/dbraw/zinc/07/52/92/343075292.db2.gz HJLSHTUWUNZCOO-UHFFFAOYSA-N -1 0 167.164 0.566 50 0 ACAARM CCc1c(C(=O)[O-])cnn1CCO 21501919 343075627 /nfs/dbraw/zinc/07/56/27/343075627.db2.gz AHXFUIGYVFAUCG-UHFFFAOYSA-N -1 0 184.195 0.136 50 0 ACAARM CCc1c(C(=O)[O-])cnn1C 21518434 343075765 /nfs/dbraw/zinc/07/57/65/343075765.db2.gz ODCIFLVGQRRDGE-UHFFFAOYSA-N -1 0 154.169 0.681 50 0 in-vitro ACAARM CCC1=NO[C@H](C(=O)[O-])C1 21953061 343076224 /nfs/dbraw/zinc/07/62/24/343076224.db2.gz SSLVFWYSBQXENA-YFKPBYRVSA-N -1 0 143.142 0.626 50 0 in-vitro ACAARM CCC1=NO[C@@H](C(=O)[O-])C1 21953059 343076238 /nfs/dbraw/zinc/07/62/38/343076238.db2.gz SSLVFWYSBQXENA-RXMQYKEDSA-N -1 0 143.142 0.626 50 0 in-vitro ACAARM Cc1cc(C(=O)[O-])c(=O)n(C)c1C 21953252 343076342 /nfs/dbraw/zinc/07/63/42/343076342.db2.gz DWIQEQKBANFFBQ-UHFFFAOYSA-N -1 0 181.191 0.700 50 0 in-vitro ACAARM CN(CC(=O)[O-])C(=O)c1ccsc1 21954514 343076504 /nfs/dbraw/zinc/07/65/04/343076504.db2.gz IYZZZYVAXLKCNY-UHFFFAOYSA-N -1 0 199.231 0.905 50 0 in-vitro ACAARM C[C@H](NC(=O)c1ccoc1)C(=O)[O-] 21958923 343076615 /nfs/dbraw/zinc/07/66/15/343076615.db2.gz XXRQBMOHAAJSMT-YFKPBYRVSA-N -1 0 183.163 0.483 50 0 in-vitro ACAARM C[C@H](NC(=O)CC(F)(F)F)C(=O)[O-] 21965491 343076651 /nfs/dbraw/zinc/07/66/51/343076651.db2.gz QMMJDJSJEGCIIM-VKHMYHEASA-N -1 0 199.128 0.528 50 0 in-vitro ACAARM Cc1ccnc([C@H](O)C(=O)[O-])c1 21985057 343076909 /nfs/dbraw/zinc/07/69/09/343076909.db2.gz GAFXCWXIKWTNAS-ZETCQYMHSA-N -1 0 167.164 0.508 50 0 ACAARM Cc1ccnc([C@@H](O)C(=O)[O-])c1 21985055 343076995 /nfs/dbraw/zinc/07/69/95/343076995.db2.gz GAFXCWXIKWTNAS-SSDOTTSWSA-N -1 0 167.164 0.508 50 0 ACAARM Cc1cccnc1[C@H](O)C(=O)[O-] 21985047 343077027 /nfs/dbraw/zinc/07/70/27/343077027.db2.gz ASUAHMTWEIFRSY-ZETCQYMHSA-N -1 0 167.164 0.508 50 0 in-vitro ACAARM CC[C@H](C(=O)[O-])N1CCCC1=O 22005970 343077710 /nfs/dbraw/zinc/07/77/10/343077710.db2.gz IODGAONBTQRGGG-ZCFIWIBFSA-N -1 0 171.196 0.472 50 0 in-vitro ACAARM Cc1ncn(CCC(=O)[O-])c1C 22130217 343079149 /nfs/dbraw/zinc/07/91/49/343079149.db2.gz IJBWHHZZGKARCI-UHFFFAOYSA-N -1 0 168.196 0.975 50 0 ACAARM CN(CC(=O)[O-])C(=O)c1ccccn1 22143800 343079207 /nfs/dbraw/zinc/07/92/07/343079207.db2.gz BJAXEZMIXJTTEU-UHFFFAOYSA-N -1 0 194.190 0.238 50 0 in-vitro ACAARM C[C@H](NC(=O)C1CCC1)C(=O)[O-] 22142144 343079299 /nfs/dbraw/zinc/07/92/99/343079299.db2.gz DDOSHTXABJZKFX-YFKPBYRVSA-N -1 0 171.196 0.376 50 0 ACAARM CC(C)[C@@H](C(=O)[O-])N1C(=O)C=CC1=O 22167572 343079707 /nfs/dbraw/zinc/07/97/07/343079707.db2.gz AEDBVOJCMIDZOT-QMMMGPOBSA-N -1 0 197.190 0.021 50 0 in-vitro ACAARM Cc1nn(CCO)c(C)c1C(=O)[O-] 22163731 343079725 /nfs/dbraw/zinc/07/97/25/343079725.db2.gz GINULFSZEWKUIA-UHFFFAOYSA-N -1 0 184.195 0.190 50 0 ACAARM C[C@H]1C[C@@H]1C(=O)NCCC(=O)[O-] 22144872 343079850 /nfs/dbraw/zinc/07/98/50/343079850.db2.gz GWXSMQMPYSITRF-WDSKDSINSA-N -1 0 171.196 0.233 50 0 in-vitro ACAARM CN(CC(=O)[O-])C(=O)C1CCCC1 22144563 343079873 /nfs/dbraw/zinc/07/98/73/343079873.db2.gz FCGBIKXPUUGDHE-UHFFFAOYSA-N -1 0 185.223 0.720 50 0 in-vitro ACAARM C[C@H]1C[C@H]1C(=O)NCCC(=O)[O-] 22144876 343079878 /nfs/dbraw/zinc/07/98/78/343079878.db2.gz GWXSMQMPYSITRF-NTSWFWBYSA-N -1 0 171.196 0.233 50 0 in-vitro ACAARM O=C([O-])[C@H](O)c1ccoc1 22204561 343080956 /nfs/dbraw/zinc/08/09/56/343080956.db2.gz PYJAFSHQNRCHNR-RXMQYKEDSA-N -1 0 142.110 0.398 50 0 ACAARM O=C([O-])[C@@H](O)c1ccoc1 22204565 343080976 /nfs/dbraw/zinc/08/09/76/343080976.db2.gz PYJAFSHQNRCHNR-YFKPBYRVSA-N -1 0 142.110 0.398 50 0 ACAARM CN(C)C(=O)[C@@H]1CCCC[C@H]1C(=O)[O-] 22222598 343081027 /nfs/dbraw/zinc/08/10/27/343081027.db2.gz UNMKFRRWSPORFR-HTQZYQBOSA-N -1 0 199.250 0.966 50 0 ACAARM CN(C)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-] 22222599 343081275 /nfs/dbraw/zinc/08/12/75/343081275.db2.gz UNMKFRRWSPORFR-JGVFFNPUSA-N -1 0 199.250 0.966 50 0 ACAARM CCCNC(=O)NC(C)(C)C(=O)[O-] 22218764 343081285 /nfs/dbraw/zinc/08/12/85/343081285.db2.gz QVBKHFOBFVWKIN-UHFFFAOYSA-N -1 0 188.227 0.559 50 0 in-vitro ACAARM CN(C)C(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-] 22222594 343081316 /nfs/dbraw/zinc/08/13/16/343081316.db2.gz UNMKFRRWSPORFR-SFYZADRCSA-N -1 0 199.250 0.966 50 0 ACAARM Cc1nn(CCC(=O)[O-])c(C)c1C=O 22637560 343081868 /nfs/dbraw/zinc/08/18/68/343081868.db2.gz FKJNKKNNONMCEN-UHFFFAOYSA-N -1 0 196.206 0.787 50 0 ACAARM O=C([O-])[C@H]1[C@H]2COCC[C@H]21 23929640 343085304 /nfs/dbraw/zinc/08/53/04/343085304.db2.gz ASUKEWRBGZOLAH-NGJCXOISSA-N -1 0 142.154 0.354 50 0 ACAARM Cc1cc(C(=O)[O-])ncn1 25491367 343086635 /nfs/dbraw/zinc/08/66/35/343086635.db2.gz YSRGRWJKRYESQW-UHFFFAOYSA-N -1 0 138.126 0.483 50 0 in-vitro ACAARM CN(C=O)C[C@H](C(=O)[O-])C(F)(F)F 25720902 343086759 /nfs/dbraw/zinc/08/67/59/343086759.db2.gz WTUAFIXYDMFHQY-SCSAIBSYSA-N -1 0 199.128 0.338 50 0 ACAARM CN(C=O)C[C@@H](C(=O)[O-])C(F)(F)F 25720897 343086832 /nfs/dbraw/zinc/08/68/32/343086832.db2.gz WTUAFIXYDMFHQY-BYPYZUCNSA-N -1 0 199.128 0.338 50 0 ACAARM Cc1cnc(N)c(C(=O)[O-])c1 26441149 343087877 /nfs/dbraw/zinc/08/78/77/343087877.db2.gz ALUDNRSFBWZFSA-UHFFFAOYSA-N -1 0 152.153 0.670 50 0 in-vitro ACAARM CCc1noc(C(=O)[O-])n1 26461262 343088262 /nfs/dbraw/zinc/08/82/62/343088262.db2.gz KVNQOXNACAXNTO-UHFFFAOYSA-N -1 0 142.114 0.330 50 0 ACAARM Cc1cnc(C(=O)[O-])nc1 26461415 343088298 /nfs/dbraw/zinc/08/82/98/343088298.db2.gz BADCKQUVPNDPJZ-UHFFFAOYSA-N -1 0 138.126 0.483 50 0 in-vitro ACAARM Cc1nc(=O)[nH]c(C(=O)[O-])c1C 26444315 343088350 /nfs/dbraw/zinc/08/83/50/343088350.db2.gz ZXECTTZQEACQGR-UHFFFAOYSA-N -1 0 168.152 0.085 50 0 ACAARM C[C@H](C(=O)[O-])N1CCCCC1=O 26544756 343089621 /nfs/dbraw/zinc/08/96/21/343089621.db2.gz YHEDRPWAMWYZIK-ZCFIWIBFSA-N -1 0 171.196 0.472 50 0 in-vitro ACAARM C[C@H](C(=O)[O-])c1ncccn1 26896026 343090744 /nfs/dbraw/zinc/09/07/44/343090744.db2.gz YQMWOWKVXYJNFX-YFKPBYRVSA-N -1 0 152.153 0.665 50 0 in-vitro ACAARM C[C@H](Cc1ncccn1)C(=O)[O-] 26895790 343090775 /nfs/dbraw/zinc/09/07/75/343090775.db2.gz MUBSMKHUHLQYNZ-ZCFIWIBFSA-N -1 0 166.180 0.740 50 0 in-vitro ACAARM Cc1c[nH]nc1C(=O)[O-] 26898508 343090787 /nfs/dbraw/zinc/09/07/87/343090787.db2.gz FNHVVMJBCILJGA-UHFFFAOYSA-N -1 0 126.115 0.416 50 0 in-vitro ACAARM Cc1[nH]nc(C(=O)[O-])c1F 28824280 343092468 /nfs/dbraw/zinc/09/24/68/343092468.db2.gz GCCITEYZWDUSEN-UHFFFAOYSA-N -1 0 144.105 0.555 50 0 in-vitro ACAARM CCCC[P@@](=O)([O-])O 29786428 343092749 /nfs/dbraw/zinc/09/27/49/343092749.db2.gz UOKRBSXOBUKDGE-UHFFFAOYSA-N -1 0 138.103 0.964 50 0 in-vivo ACAARM CC([O-])=S 30724274 343092782 /nfs/dbraw/zinc/09/27/82/343092782.db2.gz DUYAAUVXQSMXQP-UHFFFAOYSA-N -1 0 76.120 0.892 50 0 endogenous,in-man ACAARM Cc1[nH]c(=O)c(C(=O)[O-])c(C)c1C 29865931 343092803 /nfs/dbraw/zinc/09/28/03/343092803.db2.gz COJZFUMHUMQNEF-UHFFFAOYSA-N -1 0 181.191 0.998 50 0 in-vitro ACAARM CCc1c(C)cc(C(=O)[O-])c(=O)n1C 29865951 343092822 /nfs/dbraw/zinc/09/28/22/343092822.db2.gz TYOHYLWEDVTHHK-UHFFFAOYSA-N -1 0 195.218 0.954 50 0 in-vitro ACAARM CCn1ccc(C(=O)[O-])cc1=O 29865975 343093027 /nfs/dbraw/zinc/09/30/27/343093027.db2.gz MZLMUTMYNUZZTC-UHFFFAOYSA-N -1 0 167.164 0.566 50 0 ACAARM CCS(=O)[O-] 31688028 343093862 /nfs/dbraw/zinc/09/38/62/343093862.db2.gz RQIFXTOWUNAUJC-UHFFFAOYSA-N -1 0 94.135 0.228 50 0 in-vitro ACAARM Cc1c(C(=O)[O-])cnc2ccnn12 31776011 343094115 /nfs/dbraw/zinc/09/41/15/343094115.db2.gz BQAWUJRDPDWOQL-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 in-vitro ACAARM CN(C)Cc1nc(C(=O)[O-])cs1 31945161 343094879 /nfs/dbraw/zinc/09/48/79/343094879.db2.gz AKNVFSITWXYYRP-UHFFFAOYSA-N -1 0 186.236 0.903 50 0 ACAARM Cc1nnc(CCCC(=O)[O-])o1 32006572 343095681 /nfs/dbraw/zinc/09/56/81/343095681.db2.gz OQVHTYCPPMRELA-UHFFFAOYSA-N -1 0 170.168 0.785 50 0 ACAARM CN1CCc2nc(C(=O)[O-])sc2C1 32009645 343097129 /nfs/dbraw/zinc/09/71/29/343097129.db2.gz URPHLHADYVVAIF-UHFFFAOYSA-N -1 0 198.247 0.829 50 0 in-vitro ACAARM Cc1n[nH]c(=S)n1CC(=O)[O-] 32099938 343097643 /nfs/dbraw/zinc/09/76/43/343097643.db2.gz QSHGLOUULYCYOW-UHFFFAOYSA-N -1 0 173.197 0.334 50 0 in-vitro ACAARM Cc1cc(=O)nc2[n-]cnn12 32107546 343097835 /nfs/dbraw/zinc/09/78/35/343097835.db2.gz BOPVGQUDDIEQAO-UHFFFAOYSA-N -1 0 150.141 0.138 50 0 ACAARM Cc1ccc(N)c(C(=O)[O-])n1 32134516 343097869 /nfs/dbraw/zinc/09/78/69/343097869.db2.gz JTUDROLFILJFAV-UHFFFAOYSA-N -1 0 152.153 0.670 50 0 in-vitro ACAARM Cc1cnn(C)c1C(=O)[O-] 32302989 343102171 /nfs/dbraw/zinc/10/21/71/343102171.db2.gz FYWSABALQBFSCW-UHFFFAOYSA-N -1 0 140.142 0.427 50 0 in-vitro ACAARM C[C@H]1CCCN(C(=O)/C=C\C(=O)[O-])C1 32626684 343102763 /nfs/dbraw/zinc/10/27/63/343102763.db2.gz MUGVIRKRXMKLES-LGYSABEFSA-N -1 0 197.234 0.886 50 0 ACAARM Cc1cc(=O)n2[n-]ccc2n1 32938006 343103773 /nfs/dbraw/zinc/10/37/73/343103773.db2.gz HZSTVWBHDTTXEW-UHFFFAOYSA-N -1 0 149.153 0.331 50 0 in-vitro ACAARM Cc1nc(N(C)C)c(Cl)c(=O)[n-]1 32911353 343103793 /nfs/dbraw/zinc/10/37/93/343103793.db2.gz VNTUIOFVQNTWQJ-UHFFFAOYSA-N -1 0 187.630 0.798 50 0 ACAARM CC1(C(=O)[O-])CCOCC1 32914843 343103871 /nfs/dbraw/zinc/10/38/71/343103871.db2.gz VZWFVINYTCLXGC-UHFFFAOYSA-N -1 0 144.170 0.888 50 0 in-vitro ACAARM CC1(C(=O)[O-])COC1 32915134 343103993 /nfs/dbraw/zinc/10/39/93/343103993.db2.gz PMPZEEUNGQSAIQ-UHFFFAOYSA-N -1 0 116.116 0.108 50 0 in-vitro ACAARM Cc1c(C(=O)[O-])sc(=O)n1C 33503320 343104980 /nfs/dbraw/zinc/10/49/80/343104980.db2.gz LCLLGOVNXUUPMB-UHFFFAOYSA-N -1 0 173.193 0.453 50 0 ACAARM Cc1[nH]c(=O)sc1C(=O)[O-] 33503319 343105177 /nfs/dbraw/zinc/10/51/77/343105177.db2.gz NVHAAIMFHOSMHD-UHFFFAOYSA-N -1 0 159.166 0.443 50 0 in-vitro ACAARM Cc1cccc(=O)n1CCC(=O)[O-] 33513289 343105457 /nfs/dbraw/zinc/10/54/57/343105457.db2.gz SWTAGRJNYYLGKT-UHFFFAOYSA-N -1 0 181.191 0.631 50 0 in-vitro ACAARM CCS(=O)([O-])=S 33734719 343106159 /nfs/dbraw/zinc/10/61/59/343106159.db2.gz YLEAHEKEZRNPIM-UHFFFAOYSA-N -1 0 126.202 0.226 50 0 in-vitro ACAARM Cc1nn2c([S-])nnc2s1 33846226 343107206 /nfs/dbraw/zinc/10/72/06/343107206.db2.gz PDASXRXJUZFOPX-UHFFFAOYSA-N -1 0 172.238 0.783 50 0 ACAARM Cc1nnc2n1[C@@H](C(=O)[O-])CC2 34075727 343109726 /nfs/dbraw/zinc/10/97/26/343109726.db2.gz PCTUHZHKVNSBPJ-RXMQYKEDSA-N -1 0 167.168 0.158 50 0 ACAARM Cc1nnc2n1[C@H](C(=O)[O-])CC2 34075726 343109877 /nfs/dbraw/zinc/10/98/77/343109877.db2.gz PCTUHZHKVNSBPJ-YFKPBYRVSA-N -1 0 167.168 0.158 50 0 ACAARM Cc1ccc(C(=O)[O-])nn1 34088241 343110352 /nfs/dbraw/zinc/11/03/52/343110352.db2.gz SJWGLCDFBFCHNV-UHFFFAOYSA-N -1 0 138.126 0.483 50 0 in-vitro ACAARM Cc1nc(C(=O)[O-])c(C)[nH]1 34123137 343111391 /nfs/dbraw/zinc/11/13/91/343111391.db2.gz QVXKYDAPVGBFJJ-UHFFFAOYSA-N -1 0 140.142 0.725 50 0 in-vitro ACAARM Cc1ccc(=O)[nH]c1C(=O)[O-] 34235494 343114039 /nfs/dbraw/zinc/11/40/39/343114039.db2.gz WDZFYBWSAROMOO-UHFFFAOYSA-N -1 0 153.137 0.382 50 0 in-vitro ACAARM C[C@H](C(=O)[O-])[C@H]1CCCO1 34300324 343115977 /nfs/dbraw/zinc/11/59/77/343115977.db2.gz PAUJCMUQMZXIJQ-NTSWFWBYSA-N -1 0 144.170 0.886 50 0 ACAARM CC[C@@](N)(C(=O)[O-])C(F)(F)F 34333938 343116615 /nfs/dbraw/zinc/11/66/15/343116615.db2.gz OAUCKILENBSSDW-SCSAIBSYSA-N -1 0 171.118 0.741 50 0 in-vitro ACAARM CC(C)c1nc(N)ncc1C(=O)[O-] 34333220 343116745 /nfs/dbraw/zinc/11/67/45/343116745.db2.gz SIOOCOUQJSQPNO-UHFFFAOYSA-N -1 0 181.195 0.880 50 0 ACAARM C[C@]1(C(=O)[O-])C[C@@H]1F 34348313 343117161 /nfs/dbraw/zinc/11/71/61/343117161.db2.gz QQPAMTHUZUGCJI-UCORVYFPSA-N -1 0 118.107 0.819 50 0 ACAARM C[C@](O)(C(=O)[O-])C(F)F 34364407 343117282 /nfs/dbraw/zinc/11/72/82/343117282.db2.gz IGCQAJNFEBAMJJ-SCSAIBSYSA-N -1 0 140.085 0.087 50 0 ACAARM CCn1cccc(C(=O)[O-])c1=O 34425841 343118838 /nfs/dbraw/zinc/11/88/38/343118838.db2.gz UENKXQVSDZHOQI-UHFFFAOYSA-N -1 0 167.164 0.566 50 0 ACAARM CCn1cnc(C(=O)[O-])c1 34445707 343119368 /nfs/dbraw/zinc/11/93/68/343119368.db2.gz GWKQLHRGJVYPOJ-UHFFFAOYSA-N -1 0 140.142 0.601 50 0 ACAARM CCCC[NH+](CC(=O)[O-])CC(=O)[O-] 34473281 343119792 /nfs/dbraw/zinc/11/97/92/343119792.db2.gz WWVBXWRCQNSAKA-UHFFFAOYSA-N -1 0 189.211 0.258 50 0 in-vitro ACAARM Cc1nc2c([nH]1)C[C@H](C(=O)[O-])CC2 34479622 343119940 /nfs/dbraw/zinc/11/99/40/343119940.db2.gz UTSSXYRZEMUIAT-ZCFIWIBFSA-N -1 0 180.207 0.908 50 0 ACAARM Cc1nc2c([nH]1)C[C@@H](C(=O)[O-])CC2 34479621 343119994 /nfs/dbraw/zinc/11/99/94/343119994.db2.gz UTSSXYRZEMUIAT-LURJTMIESA-N -1 0 180.207 0.908 50 0 ACAARM Cc1cc(CC(=O)[O-])n(C)n1 34529409 343121047 /nfs/dbraw/zinc/12/10/47/343121047.db2.gz VRKWDAAXELZWCK-UHFFFAOYSA-N -1 0 154.169 0.356 50 0 in-vitro ACAARM O=C([O-])C[C@@H]1CCCS1(=O)=O 34615614 343123591 /nfs/dbraw/zinc/12/35/91/343123591.db2.gz QAAMMQJXNSQLHE-YFKPBYRVSA-N -1 0 178.209 0.038 50 0 ACAARM C[C@H](CC(=O)[O-])n1ccnc1 34781185 343125156 /nfs/dbraw/zinc/12/51/56/343125156.db2.gz HLJDXGSNNOEKJD-ZCFIWIBFSA-N -1 0 154.169 0.919 50 0 biogenic,in-vitro ACAARM CCc1onc(C(=O)[O-])c1CO 34925278 343125505 /nfs/dbraw/zinc/12/55/05/343125505.db2.gz XNPFVSMOZDWJLV-UHFFFAOYSA-N -1 0 171.152 0.428 50 0 ACAARM CCc1nc(C(=O)[O-])co1 34924959 343125519 /nfs/dbraw/zinc/12/55/19/343125519.db2.gz OFMZDYDHETWLMA-UHFFFAOYSA-N -1 0 141.126 0.935 50 0 in-vitro ACAARM CC1=NN(CC(=O)[O-])CC1 34925271 343125661 /nfs/dbraw/zinc/12/56/61/343125661.db2.gz ISFNUWXLUBPTQA-UHFFFAOYSA-N -1 0 142.158 0.153 50 0 in-vitro ACAARM Cc1cncn1CCC(=O)[O-] 34927055 343125836 /nfs/dbraw/zinc/12/58/36/343125836.db2.gz KVNCSOIPFLNYRX-UHFFFAOYSA-N -1 0 154.169 0.666 50 0 ACAARM Cc1nn(C)cc1CC(=O)[O-] 34925963 343125988 /nfs/dbraw/zinc/12/59/88/343125988.db2.gz MOTZJMKCVVZYCH-UHFFFAOYSA-N -1 0 154.169 0.356 50 0 in-vitro ACAARM CN(C)C(=O)c1ccc(C(=O)[O-])nc1 35186047 343129763 /nfs/dbraw/zinc/12/97/63/343129763.db2.gz TZDDNAQRPFCRKW-UHFFFAOYSA-N -1 0 194.190 0.482 50 0 in-vitro ACAARM C[C@H]1CCC[C@H](C)N1C(=O)C(=O)[O-] 35320663 343131890 /nfs/dbraw/zinc/13/18/90/343131890.db2.gz UNYPMGDBBLOLHV-BQBZGAKWSA-N -1 0 185.223 0.861 50 0 in-vitro ACAARM CNC(=O)c1cccc(C(=O)[O-])c1 35347404 343132069 /nfs/dbraw/zinc/13/20/69/343132069.db2.gz ISDXXBVYCIDTIV-UHFFFAOYSA-N -1 0 179.175 0.744 50 0 in-vitro ACAARM Cc1c[nH]c(C(=O)[O-])cc1=O 35570302 343133302 /nfs/dbraw/zinc/13/33/02/343133302.db2.gz QMVNFDYSRQUINB-UHFFFAOYSA-N -1 0 153.137 0.382 50 0 in-vitro ACAARM Cc1cnc2nn(CC(=O)[O-])cc2c1 35655610 343136025 /nfs/dbraw/zinc/13/60/25/343136025.db2.gz FGORNRHVYWLLJE-UHFFFAOYSA-N -1 0 191.190 0.824 50 0 in-vitro ACAARM Cc1cnc2c(cnn2CC(=O)[O-])c1 35655609 343136129 /nfs/dbraw/zinc/13/61/29/343136129.db2.gz KICZOAAIQKXMFG-UHFFFAOYSA-N -1 0 191.190 0.824 50 0 in-vitro ACAARM Cc1cnc2nc(CC(=O)[O-])nn2c1 35655493 343136175 /nfs/dbraw/zinc/13/61/75/343136175.db2.gz ZTMNRZXEKWNFHQ-UHFFFAOYSA-N -1 0 192.178 0.060 50 0 ACAARM CNC(=O)CCCCC(=O)[O-] 35721138 343137302 /nfs/dbraw/zinc/13/73/02/343137302.db2.gz GWSSURYRYDYOGR-UHFFFAOYSA-N -1 0 159.185 0.377 50 0 in-vitro ACAARM C[C@H](C1CC1)N1C[C@H](C(=O)[O-])CC1=O 35732606 343137399 /nfs/dbraw/zinc/13/73/99/343137399.db2.gz XUFYOGMNCYGKGE-HTRCEHHLSA-N -1 0 197.234 0.718 50 0 ACAARM C[C@H](C1CC1)N1C[C@@H](C(=O)[O-])CC1=O 35732608 343137457 /nfs/dbraw/zinc/13/74/57/343137457.db2.gz XUFYOGMNCYGKGE-SVRRBLITSA-N -1 0 197.234 0.718 50 0 ACAARM Cc1nc(C(=O)[O-])c(N)s1 35973442 343139952 /nfs/dbraw/zinc/13/99/52/343139952.db2.gz USZABUOLFPZBEV-UHFFFAOYSA-N -1 0 158.182 0.732 50 0 ACAARM Cc1nc(CCO)sc1C(=O)[O-] 36220865 343141609 /nfs/dbraw/zinc/14/16/09/343141609.db2.gz ZDXCDKOYDHPWRU-UHFFFAOYSA-N -1 0 187.220 0.685 50 0 ACAARM Cn1[n-]c(-c2ccncc2)cc1=O 36379666 343144879 /nfs/dbraw/zinc/14/48/79/343144879.db2.gz PRQFZTRTGUWWJH-UHFFFAOYSA-N -1 0 175.191 0.648 50 0 in-vitro ACAARM CNC(=O)N1CCC(C(=O)[O-])CC1 36724233 343148825 /nfs/dbraw/zinc/14/88/25/343148825.db2.gz XCXXOQIGAOCJFQ-UHFFFAOYSA-N -1 0 186.211 0.122 50 0 ACAARM CCOCCn1cc(C(=O)[O-])cn1 36777881 343149991 /nfs/dbraw/zinc/14/99/91/343149991.db2.gz ZLJYIFMQJACKSN-UHFFFAOYSA-N -1 0 184.195 0.618 50 0 ACAARM Cc1cc(CO)oc1C(=O)[O-] 36810984 343150559 /nfs/dbraw/zinc/15/05/59/343150559.db2.gz NPZFNBLPFJDMMA-UHFFFAOYSA-N -1 0 156.137 0.779 50 0 in-vitro ACAARM CC(C)[C@H](C(=O)[O-])N1CCCC1=O 36960409 343156340 /nfs/dbraw/zinc/15/63/40/343156340.db2.gz WJZAJCDDTQLUJW-MRVPVSSYSA-N -1 0 185.223 0.718 50 0 in-vitro ACAARM C[C@H](CC(=O)[O-])N1CCCCC1=O 36981645 343156663 /nfs/dbraw/zinc/15/66/63/343156663.db2.gz AOJXLWLOLXBHKZ-SSDOTTSWSA-N -1 0 185.223 0.862 50 0 in-vitro ACAARM CCC[N-]S(=O)(=O)C(F)(F)F 37064513 343157935 /nfs/dbraw/zinc/15/79/35/343157935.db2.gz HVAHEUCZAOEMDI-UHFFFAOYSA-N -1 0 191.174 0.836 50 0 in-vitro ACAARM CC[C@H](C(=O)[O-])n1ccnc1 37374120 343166310 /nfs/dbraw/zinc/16/63/10/343166310.db2.gz RYIFBESXYBFFFR-ZCFIWIBFSA-N -1 0 154.169 0.919 50 0 ACAARM CC[C@H](C(=O)[O-])n1cncn1 37374117 343166591 /nfs/dbraw/zinc/16/65/91/343166591.db2.gz LAYDUKJXMMUPBE-RXMQYKEDSA-N -1 0 155.157 0.314 50 0 ACAARM C[C@H](CC(=O)[O-])N1CCCC1=O 37461740 343169148 /nfs/dbraw/zinc/16/91/48/343169148.db2.gz JVHJWGZXOKIVSU-ZCFIWIBFSA-N -1 0 171.196 0.472 50 0 ACAARM CC(C)Oc1ccc(C(=O)[O-])nn1 37461767 343169304 /nfs/dbraw/zinc/16/93/04/343169304.db2.gz STUNYTQJAAMYNK-UHFFFAOYSA-N -1 0 182.179 0.962 50 0 ACAARM Cc1c(C(=O)[O-])c[nH]c1C=O 37624313 343172279 /nfs/dbraw/zinc/17/22/79/343172279.db2.gz MURQTTKMXZHGGP-UHFFFAOYSA-N -1 0 153.137 0.834 50 0 ACAARM Cc1[nH]c(C=O)cc1C(=O)[O-] 37624312 343172467 /nfs/dbraw/zinc/17/24/67/343172467.db2.gz IJVWRAVKIZYREQ-UHFFFAOYSA-N -1 0 153.137 0.834 50 0 in-vitro ACAARM Cc1cnn(C[C@H](C)C(=O)[O-])c1 37677033 343173657 /nfs/dbraw/zinc/17/36/57/343173657.db2.gz CZSYVHUXTCCGDU-ZETCQYMHSA-N -1 0 168.196 0.912 50 0 ACAARM Cc1cnn(C[C@@H](C)C(=O)[O-])c1 37677032 343173661 /nfs/dbraw/zinc/17/36/61/343173661.db2.gz CZSYVHUXTCCGDU-SSDOTTSWSA-N -1 0 168.196 0.912 50 0 ACAARM CN(CCO)c1ncccc1C(=O)[O-] 37854320 343179016 /nfs/dbraw/zinc/17/90/16/343179016.db2.gz BCTHUYYXKHNKSI-UHFFFAOYSA-N -1 0 196.206 0.208 50 0 ACAARM CN(CCO)c1ccnc(C(=O)[O-])c1 37899645 343179943 /nfs/dbraw/zinc/17/99/43/343179943.db2.gz RDSLXMMZJPVPEC-UHFFFAOYSA-N -1 0 196.206 0.208 50 0 in-vitro ACAARM CC[C@H]1CCCN1C(=O)C(=O)[O-] 37915450 343181514 /nfs/dbraw/zinc/18/15/14/343181514.db2.gz PGATYKHTAGMWFI-LURJTMIESA-N -1 0 171.196 0.472 50 0 in-vitro ACAARM CC[C@@H]1CCCN1C(=O)C(=O)[O-] 37915449 343181702 /nfs/dbraw/zinc/18/17/02/343181702.db2.gz PGATYKHTAGMWFI-ZCFIWIBFSA-N -1 0 171.196 0.472 50 0 in-vitro ACAARM Cc1cnc(C(=O)[O-])o1 38530122 343188869 /nfs/dbraw/zinc/18/88/69/343188869.db2.gz ODPPPGVWSBDXFN-UHFFFAOYSA-N -1 0 127.099 0.681 50 0 in-vitro ACAARM Cc1coc(C(=O)[O-])n1 38530119 343189000 /nfs/dbraw/zinc/18/90/00/343189000.db2.gz DQNBHCVJLBBYRW-UHFFFAOYSA-N -1 0 127.099 0.681 50 0 ACAARM Cc1conc1C(=O)[O-] 38530123 343189029 /nfs/dbraw/zinc/18/90/29/343189029.db2.gz OFLBJRPOLLXDSC-UHFFFAOYSA-N -1 0 127.099 0.681 50 0 in-vitro ACAARM CC(C)[C@H](O)CC(=O)[O-] 38759339 343190233 /nfs/dbraw/zinc/19/02/33/343190233.db2.gz BOAHYOWLXYZJSN-RXMQYKEDSA-N -1 0 132.159 0.478 50 0 ACAARM O=C([O-])[C@@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2 38886872 343192066 /nfs/dbraw/zinc/19/20/66/343192066.db2.gz HAQPSNHNVBEWRO-IECVIRLLSA-N -1 0 182.175 0.269 50 0 ACAARM O=C([O-])C(F)=Cc1c[nH]cn1 38950690 343192283 /nfs/dbraw/zinc/19/22/83/343192283.db2.gz HVHBPCATYMSEEE-ORCRQEGFSA-N -1 0 156.116 0.805 50 0 ACAARM Cc1cnc(C(=O)[O-])c(O)c1 39057615 343194665 /nfs/dbraw/zinc/19/46/65/343194665.db2.gz HBRBGVUFTBZDOM-UHFFFAOYSA-N -1 0 153.137 0.794 50 0 in-vitro ACAARM CCc1nc(C(=O)[O-])c(C)[nH]1 39057761 343194888 /nfs/dbraw/zinc/19/48/88/343194888.db2.gz DKRXGTYXXJTMFZ-UHFFFAOYSA-N -1 0 154.169 0.979 50 0 ACAARM Cc1nccc(C(=O)[O-])c1N 39066208 343195924 /nfs/dbraw/zinc/19/59/24/343195924.db2.gz DLGHJWMQPMUJTE-UHFFFAOYSA-N -1 0 152.153 0.670 50 0 ACAARM Cc1ncc(C(=O)[O-])cc1N 39066228 343195931 /nfs/dbraw/zinc/19/59/31/343195931.db2.gz KDQUXBVINRXSSD-UHFFFAOYSA-N -1 0 152.153 0.670 50 0 in-vitro ACAARM Cc1cc(C(=O)[O-])c(N)cn1 39066258 343195999 /nfs/dbraw/zinc/19/59/99/343195999.db2.gz BXOBZGPEZABVEA-UHFFFAOYSA-N -1 0 152.153 0.670 50 0 in-vitro ACAARM Cc1cnc2n1C[C@@H](C(=O)[O-])C2 39082337 343197307 /nfs/dbraw/zinc/19/73/07/343197307.db2.gz UEWLOCPAGWIVCF-LURJTMIESA-N -1 0 166.180 0.448 50 0 ACAARM Cc1cnc2n1C[C@H](C(=O)[O-])C2 39082335 343197335 /nfs/dbraw/zinc/19/73/35/343197335.db2.gz UEWLOCPAGWIVCF-ZCFIWIBFSA-N -1 0 166.180 0.448 50 0 ACAARM Cc1cc(C(=O)[O-])cn(C)c1=O 39082497 343197386 /nfs/dbraw/zinc/19/73/86/343197386.db2.gz MXHCSFDXIHKKOY-UHFFFAOYSA-N -1 0 167.164 0.392 50 0 ACAARM Cc1cnn2c(N)c(C(=O)[O-])cnc12 39083799 343197399 /nfs/dbraw/zinc/19/73/99/343197399.db2.gz MLJOLIOZCKQKHW-UHFFFAOYSA-N -1 0 192.178 0.318 50 0 ACAARM CC(C)[C@H]1OC(=O)N[C@@H]1C(=O)[O-] 39104639 343199235 /nfs/dbraw/zinc/19/92/35/343199235.db2.gz SFEWQLMXSWYMJK-CRCLSJGQSA-N -1 0 173.168 0.204 50 0 ACAARM CC(C)[C@@H]1OC(=O)N[C@@H]1C(=O)[O-] 39104640 343199279 /nfs/dbraw/zinc/19/92/79/343199279.db2.gz SFEWQLMXSWYMJK-WHFBIAKZSA-N -1 0 173.168 0.204 50 0 ACAARM Cc1cnc(CC(=O)[O-])cn1 39121006 343202065 /nfs/dbraw/zinc/20/20/65/343202065.db2.gz XXSBUDAMUZHBRX-UHFFFAOYSA-N -1 0 152.153 0.412 50 0 ACAARM C[C@H](C(=O)[O-])c1cnccn1 39121058 343202131 /nfs/dbraw/zinc/20/21/31/343202131.db2.gz SKXWKRTUQYCURO-YFKPBYRVSA-N -1 0 152.153 0.665 50 0 ACAARM O=c1[n-]nnn1-c1ccc(F)cc1 39185084 343205189 /nfs/dbraw/zinc/20/51/89/343205189.db2.gz KHGLEGNLDJXZOK-UHFFFAOYSA-N -1 0 180.142 0.507 50 0 ACAARM Cc1cc(=O)[nH]cc1C(=O)[O-] 39202806 343205902 /nfs/dbraw/zinc/20/59/02/343205902.db2.gz CXTGOSOLYGNUHA-UHFFFAOYSA-N -1 0 153.137 0.382 50 0 in-vitro ACAARM CC(C)[C@H](O)[C@@H](C)C(=O)[O-] 39246959 343208185 /nfs/dbraw/zinc/20/81/85/343208185.db2.gz ICRIJRMABYUYBG-RITPCOANSA-N -1 0 146.186 0.724 50 0 ACAARM CC(C)[C@@H](O)CC(=O)[O-] 39258467 343208668 /nfs/dbraw/zinc/20/86/68/343208668.db2.gz BOAHYOWLXYZJSN-YFKPBYRVSA-N -1 0 132.159 0.478 50 0 in-vitro ACAARM CC(C)CS(=O)[O-] 39262902 343208973 /nfs/dbraw/zinc/20/89/73/343208973.db2.gz WLPRUDLQOPCFNL-UHFFFAOYSA-N -1 0 122.189 0.864 50 0 ACAARM CC(C)[C@@](C)(O)C(=O)[O-] 39260441 343209127 /nfs/dbraw/zinc/20/91/27/343209127.db2.gz JRQZJRDOZAJRTN-ZCFIWIBFSA-N -1 0 132.159 0.478 50 0 in-vitro ACAARM CC1=C(C(=O)[O-])CCO1 39319938 343210263 /nfs/dbraw/zinc/21/02/63/343210263.db2.gz FFOIBOBGLQIZSB-UHFFFAOYSA-N -1 0 128.127 0.765 50 0 ACAARM Cc1cncn1CC(=O)[O-] 39320988 343210912 /nfs/dbraw/zinc/21/09/12/343210912.db2.gz FQLFGQKWJNALEN-UHFFFAOYSA-N -1 0 140.142 0.276 50 0 in-vitro ACAARM CC1(CC(=O)[O-])OCCO1 39369075 343211322 /nfs/dbraw/zinc/21/13/22/343211322.db2.gz FTKBXLIEUSEMPP-UHFFFAOYSA-N -1 0 146.142 0.224 50 0 ACAARM CC1(C)SC(=O)[N-]C1=O 39602026 343213278 /nfs/dbraw/zinc/21/32/78/343213278.db2.gz UWXNEBLQDNYFMR-UHFFFAOYSA-N -1 0 145.183 0.748 50 0 in-vitro ACAARM Cc1nnc2n1C[C@@H](C(=O)[O-])CC2 39947095 343214468 /nfs/dbraw/zinc/21/44/68/343214468.db2.gz BSCMOTNOTCLFAK-LURJTMIESA-N -1 0 181.195 0.234 50 0 ACAARM CC(C)c1ncc(CC(=O)[O-])c(=O)[nH]1 40162811 343215507 /nfs/dbraw/zinc/21/55/07/343215507.db2.gz WBDAVCGHXILSNU-UHFFFAOYSA-N -1 0 196.206 0.520 50 0 biogenic ACAARM Cc1nnc2cc(C(=O)[O-])ccn12 40351405 343216851 /nfs/dbraw/zinc/21/68/51/343216851.db2.gz USTDMISXTWJATE-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 in-vitro ACAARM CC(C)N1N=C(C(=O)[O-])CCC1=O 40418526 343217973 /nfs/dbraw/zinc/21/79/73/343217973.db2.gz YYZGIEMWPZXCFA-UHFFFAOYSA-N -1 0 184.195 0.458 50 0 ACAARM COCCN1CSC[C@H]1C(=O)[O-] 40449124 343218623 /nfs/dbraw/zinc/21/86/23/343218623.db2.gz XILUDOREMJAWLJ-LURJTMIESA-N -1 0 191.252 0.092 50 0 ACAARM COCCN1CSC[C@@H]1C(=O)[O-] 40449123 343218655 /nfs/dbraw/zinc/21/86/55/343218655.db2.gz XILUDOREMJAWLJ-ZCFIWIBFSA-N -1 0 191.252 0.092 50 0 ACAARM Cc1nc2cc(C(=O)[O-])cnc2n1C 40449314 343218681 /nfs/dbraw/zinc/21/86/81/343218681.db2.gz XUVGYCRRDCPAOW-UHFFFAOYSA-N -1 0 191.190 0.975 50 0 ACAARM Cc1ncnc(C)c1CC(=O)[O-] 40543599 343220037 /nfs/dbraw/zinc/22/00/37/343220037.db2.gz WJQRGGXNUWHHKK-UHFFFAOYSA-N -1 0 166.180 0.721 50 0 in-vitro ACAARM Cc1noc(CC(=O)[O-])n1 40546544 343220200 /nfs/dbraw/zinc/22/02/00/343220200.db2.gz SPLXTCXODDVKKW-UHFFFAOYSA-N -1 0 142.114 0.005 50 0 in-vitro ACAARM Cc1ncc(C(=O)[O-])o1 40539292 343220211 /nfs/dbraw/zinc/22/02/11/343220211.db2.gz MARKCZHBQSQUHU-UHFFFAOYSA-N -1 0 127.099 0.681 50 0 ACAARM CCc1nc(C)c(CC(=O)[O-])c(=O)[nH]1 40543608 343220347 /nfs/dbraw/zinc/22/03/47/343220347.db2.gz IMXOQVFJYPJQED-UHFFFAOYSA-N -1 0 196.206 0.268 50 0 in-vitro ACAARM C[C@H](C[S@](C)=O)C(=O)[O-] 40960402 343225221 /nfs/dbraw/zinc/22/52/21/343225221.db2.gz GMUYWEFEKTWXQE-ALFREKQPSA-N -1 0 150.199 0.086 50 0 in-vitro ACAARM Cc1nc(C)n(CCCC(=O)[O-])n1 41050839 343227701 /nfs/dbraw/zinc/22/77/01/343227701.db2.gz KMMCTAGIRAPXKQ-UHFFFAOYSA-N -1 0 183.211 0.760 50 0 ACAARM CO[C@]1(C(=O)[O-])CCSC1 41922663 343235943 /nfs/dbraw/zinc/23/59/43/343235943.db2.gz XEPQZFPZBUTGPW-ZCFIWIBFSA-N -1 0 162.210 0.593 50 0 ACAARM Cc1nnc(CCCC(=O)[O-])n1C 42031597 343236318 /nfs/dbraw/zinc/23/63/18/343236318.db2.gz RMTZZBQMYWPVQV-UHFFFAOYSA-N -1 0 183.211 0.531 50 0 in-vitro ACAARM CCc1nc(N)sc1C(=O)[O-] 42384191 343241389 /nfs/dbraw/zinc/24/13/89/343241389.db2.gz OHUPJQLYQCVDHP-UHFFFAOYSA-N -1 0 172.209 0.986 50 0 in-vitro ACAARM CCCN1C(=O)C[C@@H]1C(=O)[O-] 42784312 343249823 /nfs/dbraw/zinc/24/98/23/343249823.db2.gz ACZRXKUPZGCHOY-RXMQYKEDSA-N -1 0 157.169 0.082 50 0 ACAARM CCCN1C(=O)C[C@H]1C(=O)[O-] 42784311 343249833 /nfs/dbraw/zinc/24/98/33/343249833.db2.gz ACZRXKUPZGCHOY-YFKPBYRVSA-N -1 0 157.169 0.082 50 0 ACAARM CCC1=C(C(=O)[O-])C(=O)OC1 43198789 343250471 /nfs/dbraw/zinc/25/04/71/343250471.db2.gz JJTHNLNUDZRWHV-UHFFFAOYSA-N -1 0 156.137 0.334 50 0 ACAARM Cc1ccc(OCC(=O)[O-])nn1 43830442 343259797 /nfs/dbraw/zinc/25/97/97/343259797.db2.gz YHAVUYXOLCRZTO-UHFFFAOYSA-N -1 0 168.152 0.248 50 0 ACAARM Cc1cc(/C=C/C(=O)[O-])n(C)n1 44214518 343262424 /nfs/dbraw/zinc/26/24/24/343262424.db2.gz RHBZNFQYXOSLBU-ONEGZZNKSA-N -1 0 166.180 0.826 50 0 ACAARM Cc1cc(=O)n(CCC(=O)[O-])cn1 44374079 343264337 /nfs/dbraw/zinc/26/43/37/343264337.db2.gz BIKXUWDNIHYQPW-UHFFFAOYSA-N -1 0 182.179 0.026 50 0 ACAARM CCn1cc(CC(=O)[O-])cn1 44496425 343267253 /nfs/dbraw/zinc/26/72/53/343267253.db2.gz IWWNAZRIFDYWBA-UHFFFAOYSA-N -1 0 154.169 0.530 50 0 in-vitro ACAARM CC(C)Oc1cncc(C(=O)[O-])n1 44548446 343267382 /nfs/dbraw/zinc/26/73/82/343267382.db2.gz QWPWKSUQHVINHP-UHFFFAOYSA-N -1 0 182.179 0.962 50 0 ACAARM CN1C(=O)Cc2ccc(C(=O)[O-])cc21 44682244 343268096 /nfs/dbraw/zinc/26/80/96/343268096.db2.gz SXEPPYTUCBLQGT-UHFFFAOYSA-N -1 0 191.186 0.904 50 0 in-vitro ACAARM CCCCOCCNC(=O)C(=O)[O-] 45113162 343271179 /nfs/dbraw/zinc/27/11/79/343271179.db2.gz OZVFOUINRWWHGK-UHFFFAOYSA-N -1 0 189.211 0.004 50 0 in-vitro ACAARM Cc1c(C(=O)[O-])nn2c1OCCC2 45929016 343272755 /nfs/dbraw/zinc/27/27/55/343272755.db2.gz VGSCBQSMIDBVTE-UHFFFAOYSA-N -1 0 182.179 0.672 50 0 ACAARM Cc1c(C(=O)[O-])nn2c1OCC2 45930113 343272766 /nfs/dbraw/zinc/27/27/66/343272766.db2.gz QLLBHAVNAKZPRZ-UHFFFAOYSA-N -1 0 168.152 0.282 50 0 ACAARM CCc1cc(C([O-])=CC(=O)OC)no1 48623141 343274472 /nfs/dbraw/zinc/27/44/72/343274472.db2.gz LFYKZQZPUWEXSJ-UHFFFAOYSA-N -1 0 197.190 0.983 50 0 ACAARM Cc1nc(C)c(C(=O)[O-])o1 49538676 343275514 /nfs/dbraw/zinc/27/55/14/343275514.db2.gz JLSFKHJNJFXGAB-UHFFFAOYSA-N -1 0 141.126 0.990 50 0 ACAARM Cc1nc(C(=O)[O-])co1 49538689 343275723 /nfs/dbraw/zinc/27/57/23/343275723.db2.gz IARMCEYEYXXEOS-UHFFFAOYSA-N -1 0 127.099 0.681 50 0 in-vitro ACAARM CCn1nc(Br)[n-]c1=O 49584945 343276107 /nfs/dbraw/zinc/27/61/07/343276107.db2.gz DPNFETVBWMNYHR-UHFFFAOYSA-N -1 0 192.016 0.354 50 0 in-vitro ACAARM CCc1c(C(=O)[O-])nnn1CC 50214052 343279558 /nfs/dbraw/zinc/27/95/58/343279558.db2.gz DJYNHENSHQXWEC-UHFFFAOYSA-N -1 0 169.184 0.559 50 0 in-vitro ACAARM Cc1c(C(=O)[O-])nnn1C(C)C 50215238 343279570 /nfs/dbraw/zinc/27/95/70/343279570.db2.gz FCMMOQOTJHPFAH-UHFFFAOYSA-N -1 0 169.184 0.866 50 0 in-vitro ACAARM CCn1nnc(C(=O)[O-])c1C 50214958 343279583 /nfs/dbraw/zinc/27/95/83/343279583.db2.gz GYQSFANDGZIVST-UHFFFAOYSA-N -1 0 155.157 0.305 50 0 ACAARM CN(C)c1cccc(C(=O)[O-])n1 51042320 343288202 /nfs/dbraw/zinc/28/82/02/343288202.db2.gz JKGDTVHJRLJIIR-UHFFFAOYSA-N -1 0 166.180 0.846 50 0 in-vitro ACAARM CC(C)c1nc(=O)o[n-]1 51690507 343291910 /nfs/dbraw/zinc/29/19/10/343291910.db2.gz MSHWTKGAZGNGGH-UHFFFAOYSA-N -1 0 128.131 0.899 50 0 ACAARM C[C@](O)(CC(=O)[O-])C1CC1 52248938 343302649 /nfs/dbraw/zinc/30/26/49/343302649.db2.gz JJFXQJBFHPQYFY-ZETCQYMHSA-N -1 0 144.170 0.622 50 0 in-vitro ACAARM CC[C@@H](O)C(F)(F)C(=O)[O-] 52266229 343302941 /nfs/dbraw/zinc/30/29/41/343302941.db2.gz RLFXUHFTSMNNLS-GSVOUGTGSA-N -1 0 154.112 0.477 50 0 ACAARM C[C@H](C(=O)[O-])C1(O)CCC1 52259826 343302968 /nfs/dbraw/zinc/30/29/68/343302968.db2.gz LADZBZXIORDCEZ-RXMQYKEDSA-N -1 0 144.170 0.622 50 0 ACAARM Cc1ccn2c(C(=O)[O-])nnc2n1 54957036 343332204 /nfs/dbraw/zinc/33/22/04/343332204.db2.gz OKHCRVRHLQRYGZ-UHFFFAOYSA-N -1 0 178.151 0.131 50 0 in-vitro ACAARM Cc1cc(CCC(=O)[O-])nn1C 57935618 343338202 /nfs/dbraw/zinc/33/82/02/343338202.db2.gz JMEZMCCJJHVLNV-UHFFFAOYSA-N -1 0 168.196 0.746 50 0 ACAARM CCc1nnc(C(=O)[O-])o1 58517532 343339835 /nfs/dbraw/zinc/33/98/35/343339835.db2.gz XNTVEZUBJOCKES-UHFFFAOYSA-N -1 0 142.114 0.330 50 0 ACAARM CC(C)[C@H](CO)C(=O)[O-] 59190321 343342986 /nfs/dbraw/zinc/34/29/86/343342986.db2.gz ZNUOZUQIVRRPAD-YFKPBYRVSA-N -1 0 132.159 0.336 50 0 in-vitro ACAARM C[C@@H]1O[C@H](C)C[C@@H]1C(=O)[O-] 59235622 343343386 /nfs/dbraw/zinc/34/33/86/343343386.db2.gz LFYLMJWXQNOMLD-SRQIZXRXSA-N -1 0 144.170 0.885 50 0 in-vitro ACAARM C[C@@H]1O[C@H](C)C[C@H]1C(=O)[O-] 59235624 343343463 /nfs/dbraw/zinc/34/34/63/343343463.db2.gz LFYLMJWXQNOMLD-NGJCXOISSA-N -1 0 144.170 0.885 50 0 in-vitro ACAARM C[C@H](Oc1ccccn1)C(=O)[O-] 59825973 343347909 /nfs/dbraw/zinc/34/79/09/343347909.db2.gz INLOHHUITHYIOO-LURJTMIESA-N -1 0 167.164 0.934 50 0 ACAARM NC(=O)Nc1cccc(CC(=O)[O-])c1 59949330 343349341 /nfs/dbraw/zinc/34/93/41/343349341.db2.gz KSCPFRAZOFYVCL-UHFFFAOYSA-N -1 0 194.190 0.804 50 0 ACAARM Cc1ccnc(C(=O)[O-])c1O 60075865 343350661 /nfs/dbraw/zinc/35/06/61/343350661.db2.gz FGIOYVALQZKTOU-UHFFFAOYSA-N -1 0 153.137 0.794 50 0 in-vitro ACAARM O=c1cc(C(F)F)[n-]n1CCO 61628860 343357906 /nfs/dbraw/zinc/35/79/06/343357906.db2.gz HBEZTAFAQZYZFQ-UHFFFAOYSA-N -1 0 178.138 0.106 50 0 ACAARM CCC(=O)N1CC[C@@H](C(=O)[O-])C1 62117246 343371392 /nfs/dbraw/zinc/37/13/92/343371392.db2.gz XHYADCZIBMBFHO-ZCFIWIBFSA-N -1 0 171.196 0.330 50 0 in-vitro ACAARM CCC(=O)N1CC[C@H](C(=O)[O-])C1 62117245 343371492 /nfs/dbraw/zinc/37/14/92/343371492.db2.gz XHYADCZIBMBFHO-LURJTMIESA-N -1 0 171.196 0.330 50 0 in-vitro ACAARM C[C@]1(C(=O)[O-])CCCOC1 62234595 343372688 /nfs/dbraw/zinc/37/26/88/343372688.db2.gz GYXCLKMUISFKJR-ZETCQYMHSA-N -1 0 144.170 0.888 50 0 in-vitro ACAARM CC(C)n1nncc1C(=O)[O-] 62296260 343373473 /nfs/dbraw/zinc/37/34/73/343373473.db2.gz ASQOXRWFHSEAIF-UHFFFAOYSA-N -1 0 155.157 0.557 50 0 ACAARM CNC(=O)c1cc(C(=O)[O-])ccn1 62720048 343378362 /nfs/dbraw/zinc/37/83/62/343378362.db2.gz PVIZBGMQZAJNIH-UHFFFAOYSA-N -1 0 180.163 0.139 50 0 ACAARM C=CC(=O)N1CCC[C@](C)(C(=O)[O-])C1 62869266 343383938 /nfs/dbraw/zinc/38/39/38/343383938.db2.gz SRAPXJAKYINKGF-JTQLQIEISA-N -1 0 197.234 0.886 50 0 ACAARM C=CC(=O)N1CCC[C@@](C)(C(=O)[O-])C1 62869267 343384121 /nfs/dbraw/zinc/38/41/21/343384121.db2.gz SRAPXJAKYINKGF-SNVBAGLBSA-N -1 0 197.234 0.886 50 0 ACAARM Cc1cn2ccnc(C(=O)[O-])c2n1 63216728 343406800 /nfs/dbraw/zinc/40/68/00/343406800.db2.gz NIDDYNXFSIUKJQ-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 in-vitro ACAARM Cc1cc(C)c(C(=O)[O-])c(=O)[nH]1 63784086 343407134 /nfs/dbraw/zinc/40/71/34/343407134.db2.gz ZNIVLRXDMCAZCV-ZCFIWIBFSA-N -1 0 167.164 0.635 50 0 ACAARM Cc1c(C(=O)[O-])ncn1C 66354495 343410329 /nfs/dbraw/zinc/41/03/29/343410329.db2.gz MJWMSFLDPWTOSC-UHFFFAOYSA-N -1 0 140.142 0.427 50 0 ACAARM Cc1nc2ccc(O)cc2c(=O)n1[O-] 66442578 343410418 /nfs/dbraw/zinc/41/04/18/343410418.db2.gz KJHNGGVFROMDRF-UHFFFAOYSA-N -1 0 192.174 0.648 50 0 biogenic ACAARM Cc1cc(C(=O)[O-])c[nH]c1=O 67175879 343410691 /nfs/dbraw/zinc/41/06/91/343410691.db2.gz RZMBPQCQDHMSEW-UHFFFAOYSA-N -1 0 153.137 0.382 50 0 in-vitro ACAARM CN1C(=O)C[C@H](C(=O)[O-])C1(C)C 67425171 343410819 /nfs/dbraw/zinc/41/08/19/343410819.db2.gz RRHNHROUKUVAHR-RXMQYKEDSA-N -1 0 171.196 0.328 50 0 in-vitro ACAARM CNC(=O)c1ccc2nnn([O-])c2c1 67321358 343410910 /nfs/dbraw/zinc/41/09/10/343410910.db2.gz JJQCBZYDSLZQAQ-UHFFFAOYSA-N -1 0 192.178 0.028 50 0 ACAARM Cc1cc([O-])n2nnnc2c1 67630539 343410957 /nfs/dbraw/zinc/41/09/57/343410957.db2.gz SCHJCXIWSAAKTK-UHFFFAOYSA-N -1 0 150.141 0.138 50 0 ACAARM CN1C(=O)C[C@@H](C(=O)[O-])C1(C)C 67425170 343410968 /nfs/dbraw/zinc/41/09/68/343410968.db2.gz RRHNHROUKUVAHR-YFKPBYRVSA-N -1 0 171.196 0.328 50 0 in-vitro ACAARM C[C@H]1[C@H](C(=O)[O-])C1(F)F 68577128 343411749 /nfs/dbraw/zinc/41/17/49/343411749.db2.gz AVEOEYKDGIQSBO-STHAYSLISA-N -1 0 136.097 0.972 50 0 ACAARM Cn1nccc1C(F)(F)C(=O)[O-] 69021250 343421926 /nfs/dbraw/zinc/42/19/26/343421926.db2.gz JIYVSLKBNLNUDF-UHFFFAOYSA-N -1 0 176.122 0.597 50 0 ACAARM C[C@H](C(=O)[O-])c1ccnn1C 69021215 343421952 /nfs/dbraw/zinc/42/19/52/343421952.db2.gz QIWLLKQSDGUGBN-YFKPBYRVSA-N -1 0 154.169 0.608 50 0 ACAARM CCn1nccc1CC(=O)[O-] 69023819 343422590 /nfs/dbraw/zinc/42/25/90/343422590.db2.gz YKDDTYBFUMZEKR-UHFFFAOYSA-N -1 0 154.169 0.530 50 0 ACAARM Cc1cn([C@H](C)C(=O)[O-])nc1N 69760295 343439222 /nfs/dbraw/zinc/43/92/22/343439222.db2.gz OYCHWDRLNJRKHH-RXMQYKEDSA-N -1 0 169.184 0.419 50 0 ACAARM CCOCC[C@@H](NC(C)=O)C(=O)[O-] 69947523 343460422 /nfs/dbraw/zinc/46/04/22/343460422.db2.gz BDLCJMBRVCXPAZ-SSDOTTSWSA-N -1 0 189.211 0.002 50 0 ACAARM CCOCC[C@H](NC(C)=O)C(=O)[O-] 69947521 343460637 /nfs/dbraw/zinc/46/06/37/343460637.db2.gz BDLCJMBRVCXPAZ-ZETCQYMHSA-N -1 0 189.211 0.002 50 0 ACAARM Cc1nn(C)c2nc(C(=O)[O-])ccc12 70162386 343476100 /nfs/dbraw/zinc/47/61/00/343476100.db2.gz RMHVKUAVGSFBTE-UHFFFAOYSA-N -1 0 191.190 0.975 50 0 in-vitro ACAARM CC(C)Oc1cnc(C(=O)[O-])cn1 70582541 343495345 /nfs/dbraw/zinc/49/53/45/343495345.db2.gz VJNSNJLSAALFQE-UHFFFAOYSA-N -1 0 182.179 0.962 50 0 in-vitro ACAARM CC(=O)N1CCC[C@@]1(C)C(=O)[O-] 70617652 343503743 /nfs/dbraw/zinc/50/37/43/343503743.db2.gz VOSYPKQVDFIHEJ-QMMMGPOBSA-N -1 0 171.196 0.472 50 0 ACAARM Cc1nn([C@H]2CCOC2)cc1C(=O)[O-] 70706496 343525975 /nfs/dbraw/zinc/52/59/75/343525975.db2.gz IDIIPFGIBWQHHX-ZETCQYMHSA-N -1 0 196.206 0.851 50 0 ACAARM Cc1[nH]nc(SCC(=O)[O-])c1N 71373566 343552231 /nfs/dbraw/zinc/55/22/31/343552231.db2.gz BOLTYOXJUIAJMR-UHFFFAOYSA-N -1 0 187.224 0.477 50 0 ACAARM Cc1nc2cc[n-]n2c(=O)c1C 71474321 343552859 /nfs/dbraw/zinc/55/28/59/343552859.db2.gz JHODNYRWCLLGEN-UHFFFAOYSA-N -1 0 163.180 0.639 50 0 ACAARM Cc1nc(C(=O)[O-])cn1C 71493997 343554052 /nfs/dbraw/zinc/55/40/52/343554052.db2.gz OVQYUZCIUNHTEK-UHFFFAOYSA-N -1 0 140.142 0.427 50 0 ACAARM Cc1nc(CCC(=O)[O-])c[nH]1 71494010 343554120 /nfs/dbraw/zinc/55/41/20/343554120.db2.gz RUQVMTOOQOOPNL-UHFFFAOYSA-N -1 0 154.169 0.735 50 0 ACAARM Cc1cncnc1C(=O)[O-] 71624795 343556867 /nfs/dbraw/zinc/55/68/67/343556867.db2.gz INTUWGJOBDUGLY-UHFFFAOYSA-N -1 0 138.126 0.483 50 0 ACAARM Cc1cnc(C(=O)[O-])c(C)n1 71617496 343556976 /nfs/dbraw/zinc/55/69/76/343556976.db2.gz QBTHZBYYZUTCNC-UHFFFAOYSA-N -1 0 152.153 0.792 50 0 ACAARM Cc1ccnnc1C(=O)[O-] 71611195 343557117 /nfs/dbraw/zinc/55/71/17/343557117.db2.gz PSDAFTJUUSZDOB-UHFFFAOYSA-N -1 0 138.126 0.483 50 0 in-vitro ACAARM Cc1cc2ncccc2c(=O)n1[O-] 71774373 343558228 /nfs/dbraw/zinc/55/82/28/343558228.db2.gz ULDAGIUSMNXVBU-UHFFFAOYSA-N -1 0 176.175 0.942 50 0 ACAARM Cc1cc(=O)cc(C(=O)[O-])[nH]1 72109522 343559346 /nfs/dbraw/zinc/55/93/46/343559346.db2.gz RCHIJLLIDLGLOW-UHFFFAOYSA-N -1 0 153.137 0.382 50 0 in-vitro ACAARM Cc1c(O)cc(N)cc1C(=O)[O-] 72193768 343560446 /nfs/dbraw/zinc/56/04/46/343560446.db2.gz MBMFYWDQFUONAO-UHFFFAOYSA-N -1 0 167.164 0.981 50 0 ACAARM C[C@H]1OCC[C@@H]1C(=O)[O-] 72207354 343562416 /nfs/dbraw/zinc/56/24/16/343562416.db2.gz YXVATTQXDIZNEP-UHNVWZDZSA-N -1 0 130.143 0.496 50 0 ACAARM C[C@H]1OCC[C@H]1C(=O)[O-] 72207352 343562513 /nfs/dbraw/zinc/56/25/13/343562513.db2.gz YXVATTQXDIZNEP-RFZPGFLSSA-N -1 0 130.143 0.496 50 0 ACAARM CC(C)Oc1cc(C(=O)[O-])n[nH]1 72209319 343562963 /nfs/dbraw/zinc/56/29/63/343562963.db2.gz OWKRKZBGXXFVER-UHFFFAOYSA-N -1 0 170.168 0.895 50 0 ACAARM Cc1cc(=O)c(OCC(=O)[O-])cn1C 72220568 343564695 /nfs/dbraw/zinc/56/46/95/343564695.db2.gz FCZMQGDHKBXRTR-UHFFFAOYSA-N -1 0 197.190 0.157 50 0 ACAARM Cc1cc(=O)c(OCC(=O)[O-])c[nH]1 72220567 343564764 /nfs/dbraw/zinc/56/47/64/343564764.db2.gz SCQNBUYEZVAZNS-UHFFFAOYSA-N -1 0 183.163 0.147 50 0 ACAARM Cc1cc(=O)c(OCC(=O)[O-])co1 72220566 343564849 /nfs/dbraw/zinc/56/48/49/343564849.db2.gz UDHFTKZSJIQTFR-UHFFFAOYSA-N -1 0 184.147 0.412 50 0 biogenic ACAARM Cc1c[nH]c(CCC(=O)[O-])n1 72233213 343567363 /nfs/dbraw/zinc/56/73/63/343567363.db2.gz IIKXURPDAZOOQO-UHFFFAOYSA-N -1 0 154.169 0.735 50 0 ACAARM CCc1nc(C(=O)[O-])n[nH]1 72233204 343567484 /nfs/dbraw/zinc/56/74/84/343567484.db2.gz YCSCQSNFOLNMAV-UHFFFAOYSA-N -1 0 141.130 0.065 50 0 ACAARM Cc1nc2ncnn2c(C)c1C(=O)[O-] 72416984 343570493 /nfs/dbraw/zinc/57/04/93/343570493.db2.gz FOBCJXXCKAGLEY-UHFFFAOYSA-N -1 0 192.178 0.439 50 0 in-vitro ACAARM CCc1cc2ncc(C(=O)[O-])cn2n1 74273484 343571806 /nfs/dbraw/zinc/57/18/06/343571806.db2.gz AIARXGKVMUWPBU-UHFFFAOYSA-N -1 0 191.190 0.990 50 0 ACAARM O=C([O-])Cc1cncn1C1CC1 74338088 343572084 /nfs/dbraw/zinc/57/20/84/343572084.db2.gz GEBUZOKSRNXFJD-UHFFFAOYSA-N -1 0 166.180 0.845 50 0 ACAARM Cc1[nH]c(=O)n(CCC(=O)[O-])c1C 74284023 343572201 /nfs/dbraw/zinc/57/22/01/343572201.db2.gz KFNGHUOSPHDKKQ-UHFFFAOYSA-N -1 0 184.195 0.268 50 0 ACAARM CC(C)(C(=O)[O-])c1ccncn1 74338369 343572274 /nfs/dbraw/zinc/57/22/74/343572274.db2.gz AFWQQQUISDFQIW-UHFFFAOYSA-N -1 0 166.180 0.839 50 0 ACAARM CCc1n[nH]c(=O)c(C(=O)[O-])c1CC 74941754 343574636 /nfs/dbraw/zinc/57/46/36/343574636.db2.gz WGJNOUNQHWSSIS-UHFFFAOYSA-N -1 0 196.206 0.593 50 0 ACAARM Cn1ncc(C2CC2)c1C(=O)[O-] 75395027 343576535 /nfs/dbraw/zinc/57/65/35/343576535.db2.gz MDIXYPIHNOMJKO-UHFFFAOYSA-N -1 0 166.180 0.996 50 0 ACAARM Cc1nccc(C(=O)[O-])c1O 75539875 343577437 /nfs/dbraw/zinc/57/74/37/343577437.db2.gz ANLRILLDNGTYDP-UHFFFAOYSA-N -1 0 153.137 0.794 50 0 ACAARM CC(C)[C@H]1OC(=O)N[C@H]1C(=O)[O-] 75563262 343577621 /nfs/dbraw/zinc/57/76/21/343577621.db2.gz SFEWQLMXSWYMJK-RFZPGFLSSA-N -1 0 173.168 0.204 50 0 ACAARM C[C@H](C(=O)[O-])[C@@H](C)S(C)(=O)=O 75570019 343577674 /nfs/dbraw/zinc/57/76/74/343577674.db2.gz XNHVFICHJQJJBO-CRCLSJGQSA-N -1 0 180.225 0.140 50 0 in-vitro ACAARM C[S@@]1(=O)=NC=C(C(=O)[O-])C=C1 75563370 343577745 /nfs/dbraw/zinc/57/77/45/343577745.db2.gz PGGRSXMFTLBAPL-NSHDSACASA-N -1 0 173.193 0.580 50 0 in-vitro ACAARM CC(C)[C@@H]1CNC(=O)[C@@H]1C(=O)[O-] 75567774 343577823 /nfs/dbraw/zinc/57/78/23/343577823.db2.gz ULAUZFBMDVOSRL-NTSWFWBYSA-N -1 0 171.196 0.089 50 0 ACAARM CC(C)[C@@H]1CNC(=O)[C@H]1C(=O)[O-] 75567778 343577858 /nfs/dbraw/zinc/57/78/58/343577858.db2.gz ULAUZFBMDVOSRL-WDSKDSINSA-N -1 0 171.196 0.089 50 0 ACAARM C[C@]1(CCC(=O)[O-])CCC(=O)N1 75560839 343577958 /nfs/dbraw/zinc/57/79/58/343577958.db2.gz IYZLKGGASXHCNA-MRVPVSSYSA-N -1 0 171.196 0.520 50 0 in-vitro ACAARM CCn1c(C(=O)[O-])c[nH]c1=O 75586897 343578128 /nfs/dbraw/zinc/57/81/28/343578128.db2.gz GCWOUJFGFKGGSZ-UHFFFAOYSA-N -1 0 156.141 0.307 50 0 ACAARM Cc1nn(C)c(C)c1OCC(=O)[O-] 75772056 343578429 /nfs/dbraw/zinc/57/84/29/343578429.db2.gz IUNGSZMPNLRHAE-UHFFFAOYSA-N -1 0 184.195 0.500 50 0 ACAARM CN1CCc2sc(C(=O)[O-])nc2C1 75852063 343578832 /nfs/dbraw/zinc/57/88/32/343578832.db2.gz LCZNWXYYTKYUGV-UHFFFAOYSA-N -1 0 198.247 0.829 50 0 ACAARM Cc1cc(=O)ccn1CC(=O)[O-] 76595747 343579999 /nfs/dbraw/zinc/57/99/99/343579999.db2.gz UTELSPRQTQBKAR-UHFFFAOYSA-N -1 0 167.164 0.241 50 0 ACAARM Cc1cnncc1C(=O)[O-] 76914606 343580180 /nfs/dbraw/zinc/58/01/80/343580180.db2.gz JGJUEUVYZDSDES-UHFFFAOYSA-N -1 0 138.126 0.483 50 0 in-vitro ACAARM CC1(O)CC(C(=O)[O-])C1 77028573 343580610 /nfs/dbraw/zinc/58/06/10/343580610.db2.gz GJFHHQJYZGSYSR-UHFFFAOYSA-N -1 0 130.143 0.232 50 0 ACAARM CC(C)[C@]1(C(=O)[O-])CNC(=O)C1 77264257 343580621 /nfs/dbraw/zinc/58/06/21/343580621.db2.gz WIFHVMCJQJLZNM-MRVPVSSYSA-N -1 0 171.196 0.233 50 0 in-vitro ACAARM CCc1[nH]cnc1C(=O)[O-] 77260246 343580777 /nfs/dbraw/zinc/58/07/77/343580777.db2.gz XOHKCCMVSAJWFL-UHFFFAOYSA-N -1 0 140.142 0.670 50 0 ACAARM CN(C)[C@H](C(=O)[O-])c1ccccn1 77268245 343581310 /nfs/dbraw/zinc/58/13/10/343581310.db2.gz FKDQUOQSYLHCDG-QMMMGPOBSA-N -1 0 180.207 0.769 50 0 ACAARM C[C@H]1SC(=O)[N-]C1=O 82046629 343594909 /nfs/dbraw/zinc/59/49/09/343594909.db2.gz PTXFGUVCXVEZET-UWTATZPHSA-N -1 0 131.156 0.358 50 0 ACAARM Cc1ncc2c(n1)CC[C@@H](C(=O)[O-])C2 82046499 343594917 /nfs/dbraw/zinc/59/49/17/343594917.db2.gz BBFOISKFAREOEF-SSDOTTSWSA-N -1 0 192.218 0.975 50 0 ACAARM Cc1ncc2c(n1)CC[C@H](C(=O)[O-])C2 82046498 343595091 /nfs/dbraw/zinc/59/50/91/343595091.db2.gz BBFOISKFAREOEF-ZETCQYMHSA-N -1 0 192.218 0.975 50 0 ACAARM CCc1c(C(=O)[O-])[nH]c(C)c1C(N)=O 82162935 343595580 /nfs/dbraw/zinc/59/55/80/343595580.db2.gz WVQHKUYRDYFEEG-UHFFFAOYSA-N -1 0 196.206 0.683 50 0 ACAARM CCc1c(C)o[n-]c1=O 82220953 343595995 /nfs/dbraw/zinc/59/59/95/343595995.db2.gz KXGZTAWPKXXEJT-UHFFFAOYSA-N -1 0 127.143 0.839 50 0 ACAARM Cc1[nH]nc2nc(O)c(C(=O)[O-])cc12 82388491 343600056 /nfs/dbraw/zinc/60/00/56/343600056.db2.gz ZUMWYZGNRIUSLQ-UHFFFAOYSA-N -1 0 193.162 0.670 50 0 in-vitro ACAARM Cc1cn2c(n1)C[C@@H](C(=O)[O-])CC2 82396676 343600445 /nfs/dbraw/zinc/60/04/45/343600445.db2.gz NBENMZXEKNZGRK-ZETCQYMHSA-N -1 0 180.207 0.839 50 0 ACAARM Cc1cn2c(n1)C[C@H](C(=O)[O-])CC2 82396675 343600459 /nfs/dbraw/zinc/60/04/59/343600459.db2.gz NBENMZXEKNZGRK-SSDOTTSWSA-N -1 0 180.207 0.839 50 0 ACAARM Cc1cn2c(n1)CC[C@@H](C(=O)[O-])C2 82396670 343600686 /nfs/dbraw/zinc/60/06/86/343600686.db2.gz IPCHLUCENVOLLJ-SSDOTTSWSA-N -1 0 180.207 0.839 50 0 ACAARM Cc1n[nH]c2c1CC[C@H](C(=O)[O-])C2 82396687 343600771 /nfs/dbraw/zinc/60/07/71/343600771.db2.gz KSSBKFVAXPDBQB-LURJTMIESA-N -1 0 180.207 0.908 50 0 ACAARM Cc1n[nH]c2c1CC[C@@H](C(=O)[O-])C2 82396686 343600836 /nfs/dbraw/zinc/60/08/36/343600836.db2.gz KSSBKFVAXPDBQB-ZCFIWIBFSA-N -1 0 180.207 0.908 50 0 ACAARM Cc1cn2c(n1)CC[C@H](C(=O)[O-])C2 82396669 343600886 /nfs/dbraw/zinc/60/08/86/343600886.db2.gz IPCHLUCENVOLLJ-ZETCQYMHSA-N -1 0 180.207 0.839 50 0 ACAARM Cc1cc2ncc(C(=O)[O-])cn2n1 82398518 343601280 /nfs/dbraw/zinc/60/12/80/343601280.db2.gz YHVGUXFUOSJCFJ-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 ACAARM CCn1nnc(C)c1C(=O)[O-] 82406797 343601972 /nfs/dbraw/zinc/60/19/72/343601972.db2.gz UPBBEZWZHPWDMT-UHFFFAOYSA-N -1 0 155.157 0.305 50 0 ACAARM Cc1c(CC(=O)[O-])cnn1C 82407137 343602250 /nfs/dbraw/zinc/60/22/50/343602250.db2.gz KQZIPVXVEWOYJR-UHFFFAOYSA-N -1 0 154.169 0.356 50 0 in-vitro ACAARM Cc1ncnc(C(=O)[O-])c1C 82407857 343602493 /nfs/dbraw/zinc/60/24/93/343602493.db2.gz PXOZIDJACWTSFP-UHFFFAOYSA-N -1 0 152.153 0.792 50 0 in-vitro ACAARM CCc1nocc1C(=O)[O-] 82410139 343602576 /nfs/dbraw/zinc/60/25/76/343602576.db2.gz GWXJFENAVVNMTA-UHFFFAOYSA-N -1 0 141.126 0.935 50 0 in-vitro ACAARM C[C@](O)(C(=O)[O-])C1CCC1 82409234 343602660 /nfs/dbraw/zinc/60/26/60/343602660.db2.gz VJLDFXAZWOOAEN-SSDOTTSWSA-N -1 0 144.170 0.622 50 0 ACAARM Cc1ncc(CC(=O)[O-])o1 82410122 343602704 /nfs/dbraw/zinc/60/27/04/343602704.db2.gz JFQNTUTWWNJLBN-UHFFFAOYSA-N -1 0 141.126 0.610 50 0 ACAARM Cc1nc2cc(C(=O)[O-])cnc2[nH]1 82529407 343605859 /nfs/dbraw/zinc/60/58/59/343605859.db2.gz XFDGADJKFGIQGE-UHFFFAOYSA-N -1 0 177.163 0.965 50 0 in-vitro ACAARM Cc1nn(C)c(N)c1C(=O)[O-] 82583955 343606825 /nfs/dbraw/zinc/60/68/25/343606825.db2.gz PSOYXTYCCIWCNE-UHFFFAOYSA-N -1 0 155.157 0.009 50 0 in-vitro ACAARM Cc1nc2ccnn2cc1C(=O)[O-] 82617823 343607861 /nfs/dbraw/zinc/60/78/61/343607861.db2.gz PPBUAKHBHXCHJD-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 ACAARM CCn1cc(C(=O)C(=O)[O-])cn1 82615698 343608063 /nfs/dbraw/zinc/60/80/63/343608063.db2.gz IYANGQODFXKPHY-UHFFFAOYSA-N -1 0 168.152 0.170 50 0 ACAARM Cc1cc(C)c(CC(=O)[O-])c(=O)[nH]1 82664666 343609561 /nfs/dbraw/zinc/60/95/61/343609561.db2.gz KOHCDWGQNIFECG-UHFFFAOYSA-N -1 0 181.191 0.619 50 0 ACAARM Cc1cc(C(=O)[O-])cnn1 82837056 343613428 /nfs/dbraw/zinc/61/34/28/343613428.db2.gz UMVDJTLECBAYCO-UHFFFAOYSA-N -1 0 138.126 0.483 50 0 in-vitro ACAARM C[C@H](Cc1c[nH]cn1)C(=O)[O-] 82843033 343613455 /nfs/dbraw/zinc/61/34/55/343613455.db2.gz ROVDFZZNEMZWJY-RXMQYKEDSA-N -1 0 154.169 0.673 50 0 ACAARM Cc1c(C(=O)[O-])nn(C)c1C 82842949 343613542 /nfs/dbraw/zinc/61/35/42/343613542.db2.gz ILSCLYWGCQCTAA-UHFFFAOYSA-N -1 0 154.169 0.735 50 0 ACAARM Cc1cc(C(=O)[O-])ncc1N 82841270 343613625 /nfs/dbraw/zinc/61/36/25/343613625.db2.gz OBCFQYVNGWMBTC-UHFFFAOYSA-N -1 0 152.153 0.670 50 0 ACAARM Cc1nccc(CCC(=O)[O-])n1 82851903 343613929 /nfs/dbraw/zinc/61/39/29/343613929.db2.gz DPNNXOQSGRYEAJ-UHFFFAOYSA-N -1 0 166.180 0.802 50 0 in-vitro ACAARM C[C@H](CC(=O)[O-])c1cnn(C)c1 82853574 343614060 /nfs/dbraw/zinc/61/40/60/343614060.db2.gz YJSJARAPVZKFMR-ZCFIWIBFSA-N -1 0 168.196 0.998 50 0 ACAARM CNC(=O)[C@@H]1[C@H](C(=O)[O-])C1(C)C 82923544 343614924 /nfs/dbraw/zinc/61/49/24/343614924.db2.gz RSUYBXQLHSDMIF-CRCLSJGQSA-N -1 0 171.196 0.089 50 0 ACAARM CNC(=O)[C@@H]1[C@@H](C(=O)[O-])C1(C)C 82923546 343615009 /nfs/dbraw/zinc/61/50/09/343615009.db2.gz RSUYBXQLHSDMIF-WHFBIAKZSA-N -1 0 171.196 0.089 50 0 ACAARM O=C([O-])c1cnc(C2CCC2)[nH]c1=O 83123558 343616621 /nfs/dbraw/zinc/61/66/21/343616621.db2.gz WEWUNSFPVIQZFI-UHFFFAOYSA-N -1 0 194.190 0.736 50 0 ACAARM Cc1cc(C(N)=O)cc(C(=O)[O-])c1 83255336 343617723 /nfs/dbraw/zinc/61/77/23/343617723.db2.gz GTOMWHYPNDSLKQ-UHFFFAOYSA-N -1 0 179.175 0.792 50 0 in-vitro ACAARM CN(C)c1cccc(CC(=O)[O-])n1 83273546 343618458 /nfs/dbraw/zinc/61/84/58/343618458.db2.gz VWGXHZMRURVTHH-UHFFFAOYSA-N -1 0 180.207 0.775 50 0 ACAARM Cc1nc(CO)sc1C(=O)[O-] 83340159 343618803 /nfs/dbraw/zinc/61/88/03/343618803.db2.gz QISGTVFTDHJGLX-UHFFFAOYSA-N -1 0 173.193 0.642 50 0 ACAARM CCCCN1CCOC[C@H]1C(=O)[O-] 83876387 343627290 /nfs/dbraw/zinc/62/72/90/343627290.db2.gz GLHXSOLIHYDEJV-QMMMGPOBSA-N -1 0 187.239 0.572 50 0 in-vitro ACAARM CCc1cnoc1C(=O)[O-] 83962110 343628803 /nfs/dbraw/zinc/62/88/03/343628803.db2.gz FNUSKEDDWYMLBX-UHFFFAOYSA-N -1 0 141.126 0.935 50 0 ACAARM Cc1ncc2n1CC[C@H](C(=O)[O-])C2 83964194 343628876 /nfs/dbraw/zinc/62/88/76/343628876.db2.gz JVMWILVZWBIZIE-ZETCQYMHSA-N -1 0 180.207 0.839 50 0 in-vitro ACAARM Cc1ncc2n1CC[C@@H](C(=O)[O-])C2 83964195 343628980 /nfs/dbraw/zinc/62/89/80/343628980.db2.gz JVMWILVZWBIZIE-SSDOTTSWSA-N -1 0 180.207 0.839 50 0 in-vitro ACAARM CNc1ccc(C(=O)[O-])nc1 83962498 343629011 /nfs/dbraw/zinc/62/90/11/343629011.db2.gz NLXFNAYISMHELW-UHFFFAOYSA-N -1 0 152.153 0.822 50 0 ACAARM Cc1ncc2n1C[C@@H](C(=O)[O-])CC2 83964197 343629053 /nfs/dbraw/zinc/62/90/53/343629053.db2.gz XVAYSSKGDRDHDD-ZETCQYMHSA-N -1 0 180.207 0.839 50 0 in-vitro ACAARM Cc1ncc2n1C[C@H](C(=O)[O-])CC2 83964196 343629069 /nfs/dbraw/zinc/62/90/69/343629069.db2.gz XVAYSSKGDRDHDD-SSDOTTSWSA-N -1 0 180.207 0.839 50 0 in-vitro ACAARM O=C([O-])c1cn(-c2ccncc2)nn1 83966463 343629404 /nfs/dbraw/zinc/62/94/04/343629404.db2.gz DCPTVQHCFWHXTH-UHFFFAOYSA-N -1 0 190.162 0.361 50 0 ACAARM CCc1nnc2cc(C(=O)[O-])ccn12 83967127 343629511 /nfs/dbraw/zinc/62/95/11/343629511.db2.gz VSIMHMPGGUSZTC-UHFFFAOYSA-N -1 0 191.190 0.990 50 0 ACAARM C[C@H]1OCC[C@]1(C)C(=O)[O-] 84249291 343633281 /nfs/dbraw/zinc/63/32/81/343633281.db2.gz BYWQLYRFPBSKKP-VDTYLAMSSA-N -1 0 144.170 0.886 50 0 in-vitro ACAARM C[C@H]1OCC[C@@]1(C)C(=O)[O-] 84249293 343633305 /nfs/dbraw/zinc/63/33/05/343633305.db2.gz BYWQLYRFPBSKKP-IYSWYEEDSA-N -1 0 144.170 0.886 50 0 in-vitro ACAARM C[C@H]1OCCC[C@@H]1C(=O)[O-] 84249297 343633307 /nfs/dbraw/zinc/63/33/07/343633307.db2.gz XMLJYPBOFYNZTP-RITPCOANSA-N -1 0 144.170 0.886 50 0 in-vitro ACAARM Cc1ccn2c(C(=O)[O-])nnc2c1 84303085 343633478 /nfs/dbraw/zinc/63/34/78/343633478.db2.gz WUWJMYIHIRWKIS-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 ACAARM Cc1cccc2nnc(C(=O)[O-])n12 84303078 343633679 /nfs/dbraw/zinc/63/36/79/343633679.db2.gz CXWMOMZYTGLNEQ-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 ACAARM COc1cnc(C(=O)[O-])c(OC)n1 84307839 343633694 /nfs/dbraw/zinc/63/36/94/343633694.db2.gz OZKVFTVZLFSJQX-UHFFFAOYSA-N -1 0 184.151 0.192 50 0 ACAARM Cn1nc2c(c1C(=O)[O-])CSCC2 84309624 343633720 /nfs/dbraw/zinc/63/37/20/343633720.db2.gz IZNYRWFTWKUOLY-UHFFFAOYSA-N -1 0 198.247 0.908 50 0 ACAARM C[C@H](CC(=O)[O-])C(C)(C)O 84327985 343634092 /nfs/dbraw/zinc/63/40/92/343634092.db2.gz SLULONHUVWQZBK-RXMQYKEDSA-N -1 0 146.186 0.868 50 0 ACAARM C[C@H](C(=O)[O-])n1nnnc1C(C)(C)C 85053862 343638892 /nfs/dbraw/zinc/63/88/92/343638892.db2.gz LPCRNNCUHGCOQM-RXMQYKEDSA-N -1 0 198.226 0.616 50 0 in-vitro ACAARM CN(C)[C@H](C(=O)[O-])c1cncn1C 85171893 343641338 /nfs/dbraw/zinc/64/13/38/343641338.db2.gz ODNDGSYWFCFBHR-ZETCQYMHSA-N -1 0 183.211 0.107 50 0 biogenic ACAARM CC(C)n1cc(C(=O)[O-])cnc1=O 85652916 343645925 /nfs/dbraw/zinc/64/59/25/343645925.db2.gz CEHICHURIUFTHL-UHFFFAOYSA-N -1 0 182.179 0.522 50 0 ACAARM CSc1cncc(C(=O)[O-])n1 85694915 343646245 /nfs/dbraw/zinc/64/62/45/343646245.db2.gz JPUVCZOVGLSZCJ-UHFFFAOYSA-N -1 0 170.193 0.897 50 0 ACAARM CC[C@@H]1OCC[C@H]1C(=O)[O-] 86245344 343650848 /nfs/dbraw/zinc/65/08/48/343650848.db2.gz HFPFPHAYXNXEFW-RITPCOANSA-N -1 0 144.170 0.886 50 0 in-vitro ACAARM CC[C@H]1OCC[C@@H]1C(=O)[O-] 86245345 343650867 /nfs/dbraw/zinc/65/08/67/343650867.db2.gz HFPFPHAYXNXEFW-NTSWFWBYSA-N -1 0 144.170 0.886 50 0 in-vitro ACAARM O=C([O-])c1ccnnc1NC1CC1 87615822 343662840 /nfs/dbraw/zinc/66/28/40/343662840.db2.gz FLHXWTDVPWORQB-UHFFFAOYSA-N -1 0 179.179 0.749 50 0 ACAARM CC(C)Nc1nnccc1C(=O)[O-] 87615812 343662893 /nfs/dbraw/zinc/66/28/93/343662893.db2.gz YCBZSTJSPKGXCR-UHFFFAOYSA-N -1 0 181.195 0.995 50 0 ACAARM O=C([O-])[C@H](F)[C@H]1CCOC1 88157909 343668414 /nfs/dbraw/zinc/66/84/14/343668414.db2.gz NBQWHWHXEDVJIW-CRCLSJGQSA-N -1 0 148.133 0.446 50 0 ACAARM O=C([O-])[C@H](F)[C@@H]1CCOC1 88157908 343668336 /nfs/dbraw/zinc/66/83/36/343668336.db2.gz NBQWHWHXEDVJIW-RFZPGFLSSA-N -1 0 148.133 0.446 50 0 ACAARM O=C([O-])[C@@H](F)[C@@H]1CCOC1 88157906 343668362 /nfs/dbraw/zinc/66/83/62/343668362.db2.gz NBQWHWHXEDVJIW-UHNVWZDZSA-N -1 0 148.133 0.446 50 0 ACAARM O=C([O-])[C@H](F)C1CCOCC1 88157967 343668430 /nfs/dbraw/zinc/66/84/30/343668430.db2.gz GPSPMTRMJOYICS-ZCFIWIBFSA-N -1 0 162.160 0.836 50 0 ACAARM O=C([O-])[C@@H](F)[C@H]1CCOC1 88157907 343668462 /nfs/dbraw/zinc/66/84/62/343668462.db2.gz NBQWHWHXEDVJIW-WHFBIAKZSA-N -1 0 148.133 0.446 50 0 ACAARM O=C([O-])[C@@H](F)C1CCOCC1 88157966 343668472 /nfs/dbraw/zinc/66/84/72/343668472.db2.gz GPSPMTRMJOYICS-LURJTMIESA-N -1 0 162.160 0.836 50 0 ACAARM COC(=O)c1cc(C)n(CC(=O)[O-])n1 88189374 343668854 /nfs/dbraw/zinc/66/88/54/343668854.db2.gz XPJIWLZMVVNUNC-UHFFFAOYSA-N -1 0 198.178 0.063 50 0 ACAARM Cc1cnc2ncc(C(=O)[O-])n2c1 89229085 343673848 /nfs/dbraw/zinc/67/38/48/343673848.db2.gz JJWUTPXCSTZIST-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 ACAARM Cc1cc(C(=O)[O-])nc2nccn12 89229088 343673970 /nfs/dbraw/zinc/67/39/70/343673970.db2.gz KUXRTFGCKBEVDE-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 ACAARM C[C@H](NN)c1ccc(C(=O)[O-])cc1 90610043 343676463 /nfs/dbraw/zinc/67/64/63/343676463.db2.gz ZIKOQDHMWSGDEP-LURJTMIESA-N -1 0 180.207 0.909 50 0 ACAARM CC(F)(F)S(=O)[O-] 95099910 343682303 /nfs/dbraw/zinc/68/23/03/343682303.db2.gz DWROSHCHGYEMGF-UHFFFAOYSA-N -1 0 130.115 0.821 50 0 ACAARM CCn1ncc(C)c1C(=O)[O-] 95627542 343684302 /nfs/dbraw/zinc/68/43/02/343684302.db2.gz HTDFCPGHFOOHKQ-UHFFFAOYSA-N -1 0 154.169 0.910 50 0 ACAARM O=c1nc2[nH]cc(F)cc-2c(=O)[n-]1 95629784 343685098 /nfs/dbraw/zinc/68/50/98/343685098.db2.gz LAMMUQIWOZBYSL-UHFFFAOYSA-N -1 0 181.126 0.575 50 0 ACAARM CC1(C)[C@@H](C(=O)[O-])NCC1(F)F 95743192 343687072 /nfs/dbraw/zinc/68/70/72/343687072.db2.gz QCZKOTNOMJEJGC-SCSAIBSYSA-N -1 0 179.166 0.704 50 0 ACAARM CC(C)n1cnc(C(=O)[O-])n1 95740510 343687177 /nfs/dbraw/zinc/68/71/77/343687177.db2.gz ITSXMBPUAOXJII-UHFFFAOYSA-N -1 0 155.157 0.557 50 0 in-vitro ACAARM Cc1cncc(N)c1C(=O)[O-] 95768958 343687762 /nfs/dbraw/zinc/68/77/62/343687762.db2.gz CUYOBEKTFJWXAB-UHFFFAOYSA-N -1 0 152.153 0.670 50 0 in-vitro ACAARM CC1=C(C(=O)[O-])Cn2ncnc2N1C 95829674 343687995 /nfs/dbraw/zinc/68/79/95/343687995.db2.gz GYNJQGQQKIBROE-UHFFFAOYSA-N -1 0 194.194 0.087 50 0 in-vitro ACAARM CC1(Cn2cc(C(=O)[O-])nn2)COC1 95829303 343688154 /nfs/dbraw/zinc/68/81/54/343688154.db2.gz VXCGIIMBIFXTRU-UHFFFAOYSA-N -1 0 197.194 0.013 50 0 ACAARM Cc1ccc(=O)[nH]c1CC(=O)[O-] 95836900 343688606 /nfs/dbraw/zinc/68/86/06/343688606.db2.gz HRFWBUPNWSLINM-UHFFFAOYSA-N -1 0 167.164 0.310 50 0 ACAARM CC(C)n1cc(C(=O)[O-])c(N)n1 95836865 343688633 /nfs/dbraw/zinc/68/86/33/343688633.db2.gz AXBAMCDNJRJHEF-UHFFFAOYSA-N -1 0 169.184 0.744 50 0 ACAARM CCn1cc(C(=O)[O-])c(N)n1 95836862 343688789 /nfs/dbraw/zinc/68/87/89/343688789.db2.gz XTTDXUPQGKOTSF-UHFFFAOYSA-N -1 0 155.157 0.183 50 0 ACAARM CCc1cc(C(=O)[O-])cn(C)c1=O 95883541 343689123 /nfs/dbraw/zinc/68/91/23/343689123.db2.gz ZGECEPWDLKQSCH-UHFFFAOYSA-N -1 0 181.191 0.646 50 0 in-vitro ACAARM CN(C)c1noc(CCC(=O)[O-])n1 95883811 343689179 /nfs/dbraw/zinc/68/91/79/343689179.db2.gz XCAPETXPNIXJQN-UHFFFAOYSA-N -1 0 185.183 0.153 50 0 in-vitro ACAARM C[C@H]1C[C@@H](C(=O)[O-])CO1 95884089 343689289 /nfs/dbraw/zinc/68/92/89/343689289.db2.gz KXWUMIANQIGMCR-CRCLSJGQSA-N -1 0 130.143 0.496 50 0 in-vitro ACAARM Cc1cc(C(=O)[O-])nc2ccnn12 95919949 343690010 /nfs/dbraw/zinc/69/00/10/343690010.db2.gz KZOZRYWADWFODW-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 ACAARM C[C@H](C(=O)[O-])n1ccnc1 95923565 343690100 /nfs/dbraw/zinc/69/01/00/343690100.db2.gz SFWQHFXRVMKCLS-RXMQYKEDSA-N -1 0 140.142 0.529 50 0 in-vitro ACAARM CC[C@]1(C(=O)[O-])CC(F)(F)CN1 96028439 343692905 /nfs/dbraw/zinc/69/29/05/343692905.db2.gz PEYCESLXUIQOTG-ZCFIWIBFSA-N -1 0 179.166 0.848 50 0 ACAARM Cc1cn2nc(C(=O)[O-])cc2c(=O)[nH]1 96031989 343693209 /nfs/dbraw/zinc/69/32/09/343693209.db2.gz RRQROQVUXCSQCE-UHFFFAOYSA-N -1 0 193.162 0.029 50 0 ACAARM C[C@H](OC(F)(F)F)C(=O)[O-] 96308539 343695400 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343741528 /nfs/dbraw/zinc/74/15/28/343741528.db2.gz QVEYWLQAIBRGPE-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 ACAARM O=C([O-])[C@@H]1CCCn2nccc21 107120728 343741555 /nfs/dbraw/zinc/74/15/55/343741555.db2.gz ZBFRKPKEJMVQSV-ZCFIWIBFSA-N -1 0 166.180 0.845 50 0 ACAARM O=C([O-])[C@H]1CCCn2nccc21 107120729 343741585 /nfs/dbraw/zinc/74/15/85/343741585.db2.gz ZBFRKPKEJMVQSV-LURJTMIESA-N -1 0 166.180 0.845 50 0 ACAARM Cn1ncc2c(C(=O)[O-])ccnc21 107125745 343742249 /nfs/dbraw/zinc/74/22/49/343742249.db2.gz SNJRXGRCLGPVLL-UHFFFAOYSA-N -1 0 177.163 0.667 50 0 ACAARM O=C([O-])c1coc2c1C(=O)NCC2 107127889 343742914 /nfs/dbraw/zinc/74/29/14/343742914.db2.gz GSTJMIFWMFSDCA-UHFFFAOYSA-N -1 0 181.147 0.264 50 0 ACAARM O=C([O-])[C@@H]1Cc2nnc(C3CC3)n2C1 107136367 343743921 /nfs/dbraw/zinc/74/39/21/343743921.db2.gz HGQPCXLZWOTNPS-ZCFIWIBFSA-N -1 0 193.206 0.412 50 0 ACAARM O=C([O-])[C@H](F)C1CC1 107257458 343747952 /nfs/dbraw/zinc/74/79/52/343747952.db2.gz HEGZMVDTSMCYBM-SCSAIBSYSA-N -1 0 118.107 0.819 50 0 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CC1(C)C[C@](O)(CC(=O)[O-])CO1 306892703 345688135 /nfs/dbraw/zinc/68/81/35/345688135.db2.gz XNTQMZNZISFXTH-MRVPVSSYSA-N -1 0 174.196 0.391 50 0 ACAARM O=C([O-])[C@@H]1CCCO[C@H]1c1ncc[nH]1 306901200 345691463 /nfs/dbraw/zinc/69/14/63/345691463.db2.gz GDMMSFHOCFPWGF-RNFRBKRXSA-N -1 0 196.206 0.962 50 0 ACAARM Nc1cc(F)c(C(=O)[O-])cc1O 307260527 345931734 /nfs/dbraw/zinc/93/17/34/345931734.db2.gz SUAFERQCRJATEP-UHFFFAOYSA-N -1 0 171.127 0.812 50 0 ACAARM O=C([O-])[C@@H]1CCc2nncn2CC1 307381417 346006332 /nfs/dbraw/zinc/00/63/32/346006332.db2.gz ZIEDBEUNEFOFHY-ZCFIWIBFSA-N -1 0 181.195 0.315 50 0 ACAARM O=C([O-])[C@H]1CCc2nncn2CC1 307381416 346006595 /nfs/dbraw/zinc/00/65/95/346006595.db2.gz ZIEDBEUNEFOFHY-LURJTMIESA-N -1 0 181.195 0.315 50 0 ACAARM Nc1cc(C(=O)[O-])ncc1F 307528664 346093664 /nfs/dbraw/zinc/09/36/64/346093664.db2.gz KURRXXFKJGCBOT-UHFFFAOYSA-N -1 0 156.116 0.501 50 0 ACAARM COc1nc(OC)c(C(=O)[O-])cc1O 409421785 346678108 /nfs/dbraw/zinc/67/81/08/346678108.db2.gz QUNVALWGVPVHAI-UHFFFAOYSA-N -1 0 199.162 0.503 50 0 ACAARM CC1(c2nocc2C(=O)[O-])COC1 521400564 346710229 /nfs/dbraw/zinc/71/02/29/346710229.db2.gz LQDDGECSSPCHRQ-UHFFFAOYSA-N -1 0 183.163 0.661 50 0 ACAARM CC(C)[C@@H]1CNC(=O)[C@H](C(=O)[O-])C1 521400548 346710265 /nfs/dbraw/zinc/71/02/65/346710265.db2.gz LKPCHHHGMFJZLO-NKWVEPMBSA-N -1 0 185.223 0.479 50 0 ACAARM CC(C)[C@H]1CNC(=O)[C@H](C(=O)[O-])C1 521400550 346710291 /nfs/dbraw/zinc/71/02/91/346710291.db2.gz LKPCHHHGMFJZLO-RNFRBKRXSA-N -1 0 185.223 0.479 50 0 ACAARM CC(C)[C@H]1CNC(=O)[C@@H](C(=O)[O-])C1 521400551 346710311 /nfs/dbraw/zinc/71/03/11/346710311.db2.gz LKPCHHHGMFJZLO-RQJHMYQMSA-N -1 0 185.223 0.479 50 0 ACAARM O=C([O-])[C@@H]1CCN1CCF 575432158 346715223 /nfs/dbraw/zinc/71/52/23/346715223.db2.gz YIPZKIJOBAFVOB-YFKPBYRVSA-N -1 0 147.149 0.115 50 0 ACAARM CO[C@H]1CCn2cc(C(=O)[O-])nc2C1 584879900 346746575 /nfs/dbraw/zinc/74/65/75/346746575.db2.gz BTPPJYYSYCBHNS-LURJTMIESA-N -1 0 196.206 0.543 50 0 ACAARM CO[C@@H]1CCn2cc(C(=O)[O-])nc2C1 584879902 346746592 /nfs/dbraw/zinc/74/65/92/346746592.db2.gz BTPPJYYSYCBHNS-ZCFIWIBFSA-N -1 0 196.206 0.543 50 0 ACAARM O=C([O-])c1nccn2nccc12 584881353 346748324 /nfs/dbraw/zinc/74/83/24/346748324.db2.gz QHHMHMVQQSJLAL-UHFFFAOYSA-N -1 0 163.136 0.428 50 0 ACAARM Cc1[n-]n(C)c2nc(=N)sc1-2 585133984 346752858 /nfs/dbraw/zinc/75/28/58/346752858.db2.gz TWVRMQQRLJWBAP-UHFFFAOYSA-N -1 0 168.225 0.702 50 0 ACAARM COc1cc(COCC(=O)[O-])ccn1 585139237 346752985 /nfs/dbraw/zinc/75/29/85/346752985.db2.gz XIXIALUMLBPJHA-UHFFFAOYSA-N -1 0 197.190 0.691 50 0 ACAARM O=C([O-])COCc1cc[nH]c(=O)c1 585139425 346753005 /nfs/dbraw/zinc/75/30/05/346753005.db2.gz AQOUKZUJYJAOQF-UHFFFAOYSA-N -1 0 183.163 0.388 50 0 ACAARM [O-]c1cnn(C(F)F)c1 585142724 346754108 /nfs/dbraw/zinc/75/41/08/346754108.db2.gz NDGHCZUKJTVODX-UHFFFAOYSA-N -1 0 134.085 0.984 50 0 ACAARM [O-]C(O)(c1ncco1)C(F)(F)F 585656389 346760772 /nfs/dbraw/zinc/76/07/72/346760772.db2.gz RPWGKZOWPYVNRZ-UHFFFAOYSA-N -1 0 183.085 0.374 50 0 ACAARM O=[S@]([O-])c1ccc(F)cn1 585672534 346760818 /nfs/dbraw/zinc/76/08/18/346760818.db2.gz KONUIDPRHPRYBU-UHFFFAOYSA-N -1 0 161.157 0.801 50 0 ACAARM O=C([O-])C1C(=O)NSC1=S 602993625 346949832 /nfs/dbraw/zinc/94/98/32/346949832.db2.gz APTJZUGTXQYXDS-UHFFFAOYSA-N -1 0 176.198 0.583 50 0 ACAARM COCn1nc(Cl)nc1C(=O)[O-] 604400427 346962552 /nfs/dbraw/zinc/96/25/52/346962552.db2.gz NHCNSNMONWIBDE-UHFFFAOYSA-N -1 0 191.574 0.234 50 0 ACAARM O=c1ccnc2c(Cl)c[n-]n12 616568565 347095438 /nfs/dbraw/zinc/09/54/38/347095438.db2.gz UDGGFFQUEZJZQV-UHFFFAOYSA-N -1 0 169.571 0.676 50 0 ACAARM CC(C)CCS(=O)(=O)[O-] 1555532 351287195 /nfs/dbraw/zinc/28/71/95/351287195.db2.gz HYZYOKHLDUXUQK-UHFFFAOYSA-N -1 0 152.215 0.920 50 0 ACAARM CCSc1[nH]c(=O)nnc1C 148004 351270921 /nfs/dbraw/zinc/27/09/21/351270921.db2.gz CPMDJUSQZRRXDG-UHFFFAOYSA-N -1 0 171.225 0.998 50 0 ACAARM C[C@@](O)(C(=O)[O-])c1ccccc1 161958 351272672 /nfs/dbraw/zinc/27/26/72/351272672.db2.gz NWCHELUCVWSRRS-VIFPVBQESA-N -1 0 166.176 0.979 50 0 in-vivo,metabolite ACAARM CC(C)COCC(=O)[O-] 168059 351273075 /nfs/dbraw/zinc/27/30/75/351273075.db2.gz RJZXMJIGAJFDRS-UHFFFAOYSA-N -1 0 132.159 0.744 50 0 in-vitro ACAARM C[C@@](NC=O)(C(=O)[O-])c1ccccc1 391634 351277901 /nfs/dbraw/zinc/27/79/01/351277901.db2.gz QLRKSVGTYRLLEP-JTQLQIEISA-N -1 0 193.202 0.732 50 0 ACAARM CCSc1ncc(C(=O)[O-])c(N)n1 398893 351279001 /nfs/dbraw/zinc/27/90/01/351279001.db2.gz TYAKXNHFMATCHA-UHFFFAOYSA-N -1 0 199.235 0.869 50 0 in-vitro ACAARM CC[C@@H](C)[C@H](O)C(=O)[O-] 402950 351279276 /nfs/dbraw/zinc/27/92/76/351279276.db2.gz RILPIWOPNGRASR-UHNVWZDZSA-N -1 0 132.159 0.478 50 0 in-vitro ACAARM CC(C)C[C@@H](O)C(=O)[O-] 407032 351279782 /nfs/dbraw/zinc/27/97/82/351279782.db2.gz LVRFTAZAXQPQHI-RXMQYKEDSA-N -1 0 132.159 0.478 50 0 endogenous,in-man ACAARM C[C@@H]1C[C@@H](C(=O)[O-])CCO1 487528 351280634 /nfs/dbraw/zinc/28/06/34/351280634.db2.gz YKGYMBGOLZPBOL-RITPCOANSA-N -1 0 144.170 0.886 50 0 biogenic,in-vitro ACAARM O=Cc1ccc(OCC(=O)[O-])cc1 563143 351282180 /nfs/dbraw/zinc/28/21/80/351282180.db2.gz OYNIIKHNXNPSAG-UHFFFAOYSA-N -1 0 180.159 0.963 50 0 in-vitro ACAARM O=C1CSC(=O)[N-]1 967383 351283201 /nfs/dbraw/zinc/28/32/01/351283201.db2.gz MQYUOKQDHLEQAC-UHFFFAOYSA-N -1 0 117.129 0.142 50 0 ACAARM CC(C)C(=O)[O-] 901420 351283338 /nfs/dbraw/zinc/28/33/38/351283338.db2.gz KQNPFQTWMSNSAP-UHFFFAOYSA-N -1 0 88.106 0.727 50 0 endogenous,in-man ACAARM O=c1[nH]c(=S)nc2cc[n-]n12 1026153 351283499 /nfs/dbraw/zinc/28/34/99/351283499.db2.gz OOXVDMMAVZXHFW-UHFFFAOYSA-N -1 0 168.181 0.492 50 0 ACAARM O=Cc1ccc(S(=O)(=O)[O-])cc1 1530536 351285983 /nfs/dbraw/zinc/28/59/83/351285983.db2.gz XSAOGXMGZVFIIE-UHFFFAOYSA-N -1 0 186.188 0.746 50 0 in-vitro ACAARM O=S(=O)([O-])NC1CCCCC1 1529532 351286382 /nfs/dbraw/zinc/28/63/82/351286382.db2.gz HCAJEUSONLESMK-UHFFFAOYSA-N -1 0 179.241 0.712 50 0 endogenous,in-man ACAARM O=P([O-])([O-])c1ccccc1 1555311 351287076 /nfs/dbraw/zinc/28/70/76/351287076.db2.gz QLZHNIAADXEJJP-UHFFFAOYSA-N -1 0 158.093 0.490 50 0 in-vivo,metabolite ACAARM NNc1ccc(S(=O)(=O)[O-])cc1 1576907 351288172 /nfs/dbraw/zinc/28/81/72/351288172.db2.gz IOMZCWUHFGMSEJ-UHFFFAOYSA-N -1 0 188.208 0.219 50 0 in-vitro ACAARM CC(C)=C1NC(=O)[N-]C1=O 1581674 351288514 /nfs/dbraw/zinc/28/85/14/351288514.db2.gz GHKHZJHMIBYCPG-UHFFFAOYSA-N -1 0 140.142 0.120 50 0 ACAARM O=S(=O)([O-])c1ccc(O)cc1 1577054 351288525 /nfs/dbraw/zinc/28/85/25/351288525.db2.gz FEPBITJSIHRMRT-UHFFFAOYSA-N -1 0 174.177 0.639 50 0 in-man ACAARM O=c1[nH]c2ccc(O)cc2o1 1608403 351290018 /nfs/dbraw/zinc/29/00/18/351290018.db2.gz XIYXDPMPFOQCFW-UHFFFAOYSA-N -1 0 151.121 0.827 50 0 in-vitro ACAARM O=c1ccs[nH]1 1604240 351290051 /nfs/dbraw/zinc/29/00/51/351290051.db2.gz MGIYRDNGCNKGJU-UHFFFAOYSA-N -1 0 101.130 0.436 50 0 in-vitro ACAARM O=Cc1ccc(O)c(C(=O)[O-])c1 1655486 351291261 /nfs/dbraw/zinc/29/12/61/351291261.db2.gz UTCFOFWMEPQCSR-UHFFFAOYSA-N -1 0 166.132 0.903 50 0 in-vitro ACAARM O=[P@]([O-])(O)[C@H](O)c1ccccc1 1693057 351294660 /nfs/dbraw/zinc/29/46/60/351294660.db2.gz YLVXPXINUWURSG-ZETCQYMHSA-N -1 0 188.119 0.855 50 0 ACAARM O=S(=O)([O-])c1cccs1 1690230 351294931 /nfs/dbraw/zinc/29/49/31/351294931.db2.gz BSXLLFUSNQCWJP-UHFFFAOYSA-N -1 0 164.207 0.995 50 0 ACAARM O=c1nc2[nH]cccc-2c(=O)[n-]1 1703681 351296065 /nfs/dbraw/zinc/29/60/65/351296065.db2.gz JQPYINKVAWEQDQ-UHFFFAOYSA-N -1 0 163.136 0.024 50 0 in-vitro ACAARM O=Cc1ccc([O-])cn1 1716571 351296805 /nfs/dbraw/zinc/29/68/05/351296805.db2.gz HSODMUBHOXGNNQ-UHFFFAOYSA-N -1 0 123.111 0.600 50 0 in-vitro ACAARM O=S(=O)([O-])c1cccc(O)c1 1716716 351296869 /nfs/dbraw/zinc/29/68/69/351296869.db2.gz ZCLXQTGLKVQKFD-UHFFFAOYSA-N -1 0 174.177 0.639 50 0 in-vitro ACAARM O=c1[n-]nc(-c2ccc(O)cc2)o1 1717613 351297720 /nfs/dbraw/zinc/29/77/20/351297720.db2.gz WAVMOUMHFJLVIA-UHFFFAOYSA-N -1 0 178.147 0.736 50 0 ACAARM O=S(=O)([O-])CCc1ccncc1 2022056 351301401 /nfs/dbraw/zinc/30/14/01/351301401.db2.gz RGIIAYDCZSXHGL-UHFFFAOYSA-N -1 0 187.220 0.512 50 0 ACAARM O=S(=O)([O-])[C@@H](O)c1ccccc1 2165034 351304039 /nfs/dbraw/zinc/30/40/39/351304039.db2.gz DNZPFPGYVWVLCE-SSDOTTSWSA-N -1 0 188.204 0.565 50 0 ACAARM O=Cc1ccncc1O 2244273 351305362 /nfs/dbraw/zinc/30/53/62/351305362.db2.gz NVLPDIRQWJSXLZ-UHFFFAOYSA-N -1 0 123.111 0.600 50 0 in-vitro ACAARM NNc1ccc(=S)[nH]n1 2273181 351305404 /nfs/dbraw/zinc/30/54/04/351305404.db2.gz REPTTWOKSKLKOX-UHFFFAOYSA-N -1 0 142.187 0.425 50 0 ACAARM Oc1ccc(-n2nn[n-]c2=S)cc1 2504589 351307362 /nfs/dbraw/zinc/30/73/62/351307362.db2.gz MOXZSKYLLSPATM-UHFFFAOYSA-N -1 0 194.219 0.657 50 0 in-vitro ACAARM CC(C)CC(=O)NCC(=O)[O-] 2527898 351309122 /nfs/dbraw/zinc/30/91/22/351309122.db2.gz ZRQXMKMBBMNNQC-UHFFFAOYSA-N -1 0 159.185 0.233 50 0 endogenous,in-man ACAARM O=S(=O)([O-])Oc1ccc(O)cc1 2527947 351309283 /nfs/dbraw/zinc/30/92/83/351309283.db2.gz FPXPQMOQWJZYBL-UHFFFAOYSA-N -1 0 190.176 0.574 50 0 biogenic,in-vitro ACAARM CCSCC[C@@H](NC=O)C(=O)[O-] 2527942 351309479 /nfs/dbraw/zinc/30/94/79/351309479.db2.gz XARCKCMBMDYFMK-ZCFIWIBFSA-N -1 0 191.252 0.329 50 0 in-vitro ACAARM O=S(=O)([O-])[C@@H]1Cc2ccccc2N1 2531006 351310334 /nfs/dbraw/zinc/31/03/34/351310334.db2.gz YKHUYGXDWCLYDA-MRVPVSSYSA-N -1 0 199.231 0.869 50 0 in-vitro ACAARM CCO[P@@](C)(=O)[O-] 2557021 351311450 /nfs/dbraw/zinc/31/14/50/351311450.db2.gz UFZOPKFMKMAWLU-UHFFFAOYSA-N -1 0 124.076 0.838 50 0 in-vitro ACAARM O=c1cc[nH]cc1S(=O)(=O)[O-] 2576974 351312989 /nfs/dbraw/zinc/31/29/89/351312989.db2.gz AZRCSTMIVMQIPR-UHFFFAOYSA-N -1 0 175.165 0.034 50 0 ACAARM O=S(=O)([O-])c1ccc(Cl)nc1 2599012 351313988 /nfs/dbraw/zinc/31/39/88/351313988.db2.gz NWKWBQDPHGDVAI-UHFFFAOYSA-N -1 0 193.611 0.982 50 0 ACAARM O=c1cn[n-]c(NCc2ccco2)n1 2718786 351314062 /nfs/dbraw/zinc/31/40/62/351314062.db2.gz VATRWKQONHSKPO-UHFFFAOYSA-N -1 0 192.178 0.370 50 0 ACAARM O=S(=O)([O-])[C@H]1Cc2ccccc2N1 2923609 351315157 /nfs/dbraw/zinc/31/51/57/351315157.db2.gz YKHUYGXDWCLYDA-QMMMGPOBSA-N -1 0 199.231 0.869 50 0 in-vitro ACAARM O=P([O-])([O-])C[NH+]1CCCCCC1 3096038 351315746 /nfs/dbraw/zinc/31/57/46/351315746.db2.gz NTHGSJJDTIDTIU-UHFFFAOYSA-N -1 0 193.183 0.998 50 0 ACAARM CCOc1cc(C(=O)[O-])oc(=O)c1 3472894 351318622 /nfs/dbraw/zinc/31/86/22/351318622.db2.gz OKPRELRXYIVRRP-UHFFFAOYSA-N -1 0 184.147 0.737 50 0 ACAARM CC(C)C[C@H](O)CC(=O)[O-] 3649919 351319040 /nfs/dbraw/zinc/31/90/40/351319040.db2.gz SCAWECGFPWPHAR-LURJTMIESA-N -1 0 146.186 0.868 50 0 endogenous,in-man ACAARM CC(C)CN1C[C@@H](C(=O)[O-])CC1=O 3882685 351322665 /nfs/dbraw/zinc/32/26/65/351322665.db2.gz YWZWNDCJUFFVLP-ZETCQYMHSA-N -1 0 185.223 0.576 50 0 in-vitro ACAARM CC(C)CN1C[C@H](C(=O)[O-])CC1=O 3882684 351322863 /nfs/dbraw/zinc/32/28/63/351322863.db2.gz YWZWNDCJUFFVLP-SSDOTTSWSA-N -1 0 185.223 0.576 50 0 in-vitro ACAARM C[C@@](O)(CC(=O)[O-])C(F)(F)F 4218624 351325591 /nfs/dbraw/zinc/32/55/91/351325591.db2.gz JCJGOWYCFRASTM-SCSAIBSYSA-N -1 0 172.102 0.774 50 0 in-vitro ACAARM S=c1[n-]nnn1C[C@@H]1CCCO1 4218700 351325780 /nfs/dbraw/zinc/32/57/80/351325780.db2.gz SYOBWORJANEUTG-YFKPBYRVSA-N -1 0 186.240 0.141 50 0 in-vitro ACAARM CC[C@@H](C)N1C[C@@H](C(=O)[O-])CC1=O 4235137 351325855 /nfs/dbraw/zinc/32/58/55/351325855.db2.gz HHAITVSZLBIGMQ-RQJHMYQMSA-N -1 0 185.223 0.718 50 0 in-vitro ACAARM [O-]c1cn(-c2ccccc2)nn1 4218298 351325953 /nfs/dbraw/zinc/32/59/53/351325953.db2.gz AKEMHTSFDJVQSC-UHFFFAOYSA-N -1 0 161.164 0.973 50 0 in-vitro ACAARM CC[C@@H](C)N1C[C@H](C(=O)[O-])CC1=O 4235135 351325978 /nfs/dbraw/zinc/32/59/78/351325978.db2.gz HHAITVSZLBIGMQ-RNFRBKRXSA-N -1 0 185.223 0.718 50 0 in-vitro ACAARM O[C@@]1(C(F)(F)F)CC=NO1 4289013 351326522 /nfs/dbraw/zinc/32/65/22/351326522.db2.gz CBDSQULSETVXPZ-VKHMYHEASA-N -1 0 155.075 0.643 50 0 ACAARM O[C@]1(C(F)(F)F)CC=NO1 4289014 351326955 /nfs/dbraw/zinc/32/69/55/351326955.db2.gz CBDSQULSETVXPZ-GSVOUGTGSA-N -1 0 155.075 0.643 50 0 ACAARM O=S(=O)([O-])c1ccc2[nH]cnc2c1 4343551 351328165 /nfs/dbraw/zinc/32/81/65/351328165.db2.gz VXLKZBRLFFGAQT-UHFFFAOYSA-N -1 0 198.203 0.810 50 0 in-vitro ACAARM S=c1[n-]nnn1-c1cccnc1 4343373 351328219 /nfs/dbraw/zinc/32/82/19/351328219.db2.gz OFGJTUHYIGMNPN-UHFFFAOYSA-N -1 0 179.208 0.346 50 0 ACAARM C[C@@]1(C(=O)[O-])CCCO1 4342585 351328360 /nfs/dbraw/zinc/32/83/60/351328360.db2.gz WMQAQMYIZDJCDJ-LURJTMIESA-N -1 0 130.143 0.640 50 0 ACAARM CC(C)C[C@H](C(=O)[O-])n1cnnn1 4384322 351328826 /nfs/dbraw/zinc/32/88/26/351328826.db2.gz BKUJSTUQHJDMIX-ZCFIWIBFSA-N -1 0 184.199 0.345 50 0 ACAARM C[C@@H]1CN(CC(=O)[O-])C[C@@H](C)O1 4502679 351329090 /nfs/dbraw/zinc/32/90/90/351329090.db2.gz WKUYTGRCKMDKDV-RNFRBKRXSA-N -1 0 173.212 0.180 50 0 ACAARM O=C1CC(=O)[N-]C(C(F)(F)F)=N1 4396989 351329120 /nfs/dbraw/zinc/32/91/20/351329120.db2.gz AMGBKPNVGVAFEN-UHFFFAOYSA-N -1 0 180.085 0.494 50 0 in-vitro ACAARM CCO[P@@H](=O)[O-] 4529330 351329767 /nfs/dbraw/zinc/32/97/67/351329767.db2.gz VUERQRKTYBIULR-UHFFFAOYSA-N -1 0 110.049 0.405 50 0 in-vitro ACAARM CO[C@@H]1CCSC(=S)[N-]1 4555292 351329779 /nfs/dbraw/zinc/32/97/79/351329779.db2.gz QSSCYCJHWNKWJG-SCSAIBSYSA-N -1 0 163.267 0.970 50 0 ACAARM O=[P@]([O-])(O)[C@@H]1CCCC[C@H]1O 4670449 351330664 /nfs/dbraw/zinc/33/06/64/351330664.db2.gz UYKPJZCJGSRCFI-PHDIDXHHSA-N -1 0 180.140 0.468 50 0 ACAARM O=[P@]([O-])(O)[C@@H]1CCCC[C@@H]1O 4670451 351330713 /nfs/dbraw/zinc/33/07/13/351330713.db2.gz UYKPJZCJGSRCFI-NTSWFWBYSA-N -1 0 180.140 0.468 50 0 ACAARM O=[P@]([O-])(O)[C@H]1CCCC[C@H]1O 4670448 351330836 /nfs/dbraw/zinc/33/08/36/351330836.db2.gz UYKPJZCJGSRCFI-RITPCOANSA-N -1 0 180.140 0.468 50 0 ACAARM O=[P@]([O-])(O)[C@@H](O)c1ccccc1 4583020 351331223 /nfs/dbraw/zinc/33/12/23/351331223.db2.gz YLVXPXINUWURSG-SSDOTTSWSA-N -1 0 188.119 0.855 50 0 ACAARM O=[P@]([O-])(O)[C@H]1CCCC[C@@H]1O 4670450 351331347 /nfs/dbraw/zinc/33/13/47/351331347.db2.gz UYKPJZCJGSRCFI-WDSKDSINSA-N -1 0 180.140 0.468 50 0 ACAARM O=Cc1cc(C(=O)[O-])ccc1O 4737352 351332636 /nfs/dbraw/zinc/33/26/36/351332636.db2.gz NXZBZWZORYEIJL-UHFFFAOYSA-N -1 0 166.132 0.903 50 0 in-vitro ACAARM Oc1ccc(-c2nn[nH]n2)cc1 5027131 351336192 /nfs/dbraw/zinc/33/61/92/351336192.db2.gz QOYMNYWFHZFXHR-UHFFFAOYSA-N -1 0 162.152 0.572 50 0 in-vitro ACAARM Cc1nc2cccnn2c1C(=O)[O-] 5116114 351339090 /nfs/dbraw/zinc/33/90/90/351339090.db2.gz WVTKVZAXIUPMNX-UHFFFAOYSA-N -1 0 177.163 0.736 50 0 in-vitro ACAARM S=C1NCCS1 5185169 351340619 /nfs/dbraw/zinc/34/06/19/351340619.db2.gz WGJCBBASTRWVJL-UHFFFAOYSA-N -1 0 119.214 0.608 50 0 in-vitro ACAARM CC(C)CC(=O)N[C@@H](C)C(=O)[O-] 5360064 351342827 /nfs/dbraw/zinc/34/28/27/351342827.db2.gz OJPSNARFDYTAEN-LURJTMIESA-N -1 0 173.212 0.622 50 0 endogenous,in-man ACAARM CC(C)(C)/C=C1\NC(=O)[N-]C1=O 5383541 351343671 /nfs/dbraw/zinc/34/36/71/351343671.db2.gz FOYBKPAYLXDDCL-PLNGDYQASA-N -1 0 168.196 0.756 50 0 ACAARM C[C@@H]1CCC(C(=O)[O-])=C1C(=O)[O-] 5672418 351346361 /nfs/dbraw/zinc/34/63/61/351346361.db2.gz OEVBZISGAKURFA-SCSAIBSYSA-N -1 0 170.164 0.882 50 0 ACAARM CC[C@@H](C)[C@@H](O)C(=O)[O-] 5922661 351348448 /nfs/dbraw/zinc/34/84/48/351348448.db2.gz RILPIWOPNGRASR-RFZPGFLSSA-N -1 0 132.159 0.478 50 0 endogenous,in-man ACAARM [O-]c1cn[nH]c1 6091387 351349060 /nfs/dbraw/zinc/34/90/60/351349060.db2.gz KAUABWYBFARJAF-UHFFFAOYSA-N -1 0 84.078 0.115 50 0 in-vitro ACAARM O=S(=O)([O-])c1ccccc1CO 6095332 351349887 /nfs/dbraw/zinc/34/98/87/351349887.db2.gz PUVZCXOXLTYJCV-UHFFFAOYSA-N -1 0 188.204 0.426 50 0 ACAARM O=c1[n-]c(-c2ccncc2)n[nH]1 6119168 351350267 /nfs/dbraw/zinc/35/02/67/351350267.db2.gz UKPXYDJSESBHPR-UHFFFAOYSA-N -1 0 162.152 0.160 50 0 in-vitro ACAARM O=S(=O)([O-])c1cccnc1 6172562 351350775 /nfs/dbraw/zinc/35/07/75/351350775.db2.gz DVECLMOWYVDJRM-UHFFFAOYSA-N -1 0 159.166 0.328 50 0 in-vitro ACAARM C[C@@H](Sc1nncn1C)C(=O)[O-] 6176116 351351298 /nfs/dbraw/zinc/35/12/98/351351298.db2.gz XCOHBZMWQFIYRS-SCSAIBSYSA-N -1 0 187.224 0.380 50 0 in-vitro ACAARM O=S(=O)([O-])c1ccncc1 6500274 351352105 /nfs/dbraw/zinc/35/21/05/351352105.db2.gz PTWLOSARXIJRRJ-UHFFFAOYSA-N -1 0 159.166 0.328 50 0 in-vitro ACAARM O=c1ccnc2cc[n-]n12 6500021 351352564 /nfs/dbraw/zinc/35/25/64/351352564.db2.gz NOSYRIKBTPXMRH-UHFFFAOYSA-N -1 0 135.126 0.023 50 0 in-vitro ACAARM O=c1nc(-c2cccnc2)[n-]o1 6536523 351352670 /nfs/dbraw/zinc/35/26/70/351352670.db2.gz XSSFIDOWUWMEBD-UHFFFAOYSA-N -1 0 163.136 0.837 50 0 in-vitro ACAARM O=S(=O)([O-])c1ccccn1 6485563 351352679 /nfs/dbraw/zinc/35/26/79/351352679.db2.gz KZVLNAGYSAKYMG-UHFFFAOYSA-N -1 0 159.166 0.328 50 0 ACAARM O=c1[n-]c(Cc2ccccc2)n[nH]1 6575278 351352799 /nfs/dbraw/zinc/35/27/99/351352799.db2.gz BWVIJZMNBPNLNG-UHFFFAOYSA-N -1 0 175.191 0.689 50 0 ACAARM C[C@@](N)(C(=O)[O-])C(F)(F)F 6668071 351353664 /nfs/dbraw/zinc/35/36/64/351353664.db2.gz JBQBFDPQDFDHEC-GSVOUGTGSA-N -1 0 157.091 0.351 50 0 in-vitro ACAARM O=C([O-])COCC(F)(F)F 6854821 351353993 /nfs/dbraw/zinc/35/39/93/351353993.db2.gz ICSOIMDWVVEKBW-UHFFFAOYSA-N -1 0 158.075 0.650 50 0 in-vitro ACAARM CC(C)Cn1c([O-])cc(=O)[nH]c1=O 6883480 351354987 /nfs/dbraw/zinc/35/49/87/351354987.db2.gz XHBMOOZKVMLXOV-UHFFFAOYSA-N -1 0 184.195 0.111 50 0 ACAARM CC(C)CCN1C[C@@H](C(=O)[O-])CC1=O 6883265 351355033 /nfs/dbraw/zinc/35/50/33/351355033.db2.gz SPCHGSSOWADNDH-QMMMGPOBSA-N -1 0 199.250 0.966 50 0 in-vitro ACAARM CC(C)CNc1nc(=O)cn[n-]1 7995026 351355108 /nfs/dbraw/zinc/35/51/08/351355108.db2.gz OVKLGPHQVJJNDV-UHFFFAOYSA-N -1 0 168.200 0.233 50 0 ACAARM CC(C)CCN1C[C@H](C(=O)[O-])CC1=O 6883264 351355186 /nfs/dbraw/zinc/35/51/86/351355186.db2.gz SPCHGSSOWADNDH-MRVPVSSYSA-N -1 0 199.250 0.966 50 0 in-vitro ACAARM S=c1[n-]nnn1C1CC1 7715489 351355353 /nfs/dbraw/zinc/35/53/53/351355353.db2.gz GBAMURSLHHWGCH-UHFFFAOYSA-N -1 0 142.187 0.297 50 0 in-vitro ACAARM [O-]c1[nH]nc(Cl)c2ncnc1-2 8626636 351356129 /nfs/dbraw/zinc/35/61/29/351356129.db2.gz WNTYNHTVJYHREJ-UHFFFAOYSA-N -1 0 170.559 0.300 50 0 ACAARM CCOc1cnc(NC#N)[n-]c1=O 8468731 351356347 /nfs/dbraw/zinc/35/63/47/351356347.db2.gz NXTDTRJYHQAQEA-UHFFFAOYSA-N -1 0 180.167 0.474 50 0 ACAARM O=c1[nH]c2ccccc2c(O)c1[O-] 8652339 351356517 /nfs/dbraw/zinc/35/65/17/351356517.db2.gz MJORMRFQFZHIGF-UHFFFAOYSA-N -1 0 177.159 0.939 50 0 biogenic ACAARM O=c1cn[n-]c(NC2CCCCC2)n1 8770577 351358009 /nfs/dbraw/zinc/35/80/09/351358009.db2.gz XKUSEYNIYRUHNC-UHFFFAOYSA-N -1 0 194.238 0.910 50 0 ACAARM CC(C)C(=O)N1CCC(C(=O)[O-])CC1 11566518 351359938 /nfs/dbraw/zinc/35/99/38/351359938.db2.gz BNSWWHNOGGYQAN-UHFFFAOYSA-N -1 0 199.250 0.966 50 0 in-vitro ACAARM CC[C@@H](C(=O)[O-])n1cccn1 10473496 351360134 /nfs/dbraw/zinc/36/01/34/351360134.db2.gz IEXRRMGTTDOMLK-LURJTMIESA-N -1 0 154.169 0.919 50 0 in-vitro ACAARM C[C@@H]1CN([C@H](C)C(=O)[O-])C[C@@H](C)O1 11798217 351360917 /nfs/dbraw/zinc/36/09/17/351360917.db2.gz MXAGXWIBRZPNRW-BWZBUEFSSA-N -1 0 187.239 0.569 50 0 ACAARM CCSc1nnc(C)c(=O)[n-]1 11847488 351361087 /nfs/dbraw/zinc/36/10/87/351361087.db2.gz OJKAJTCYQLOBEY-UHFFFAOYSA-N -1 0 171.225 0.998 50 0 ACAARM O=Cc1ccncc1C(=O)[O-] 11919539 351361902 /nfs/dbraw/zinc/36/19/02/351361902.db2.gz IZBZXXIISIPCHN-UHFFFAOYSA-N -1 0 151.121 0.592 50 0 in-vitro ACAARM CC(C)C(=O)NCCCC(=O)[O-] 11891823 351361924 /nfs/dbraw/zinc/36/19/24/351361924.db2.gz KHXPBJABNQBPOR-UHFFFAOYSA-N -1 0 173.212 0.623 50 0 ACAARM CC(C)C(=O)N[C@@H](C)C(=O)[O-] 11888749 351361949 /nfs/dbraw/zinc/36/19/49/351361949.db2.gz GVSRXFYGMVCCPQ-YFKPBYRVSA-N -1 0 159.185 0.232 50 0 in-vitro ACAARM CC(C)C(=O)N1CCC[C@@H]1C(=O)[O-] 11890638 351361953 /nfs/dbraw/zinc/36/19/53/351361953.db2.gz WKQUFVTUGGLNNO-SSDOTTSWSA-N -1 0 185.223 0.718 50 0 in-vitro ACAARM CC(C)C(=O)N1CCC[C@@H](C(=O)[O-])C1 11891198 351362013 /nfs/dbraw/zinc/36/20/13/351362013.db2.gz AQQXGLGQEUMZDG-MRVPVSSYSA-N -1 0 199.250 0.966 50 0 in-vitro ACAARM CC(C)C(=O)N[C@H](C)C(=O)[O-] 11888753 351362078 /nfs/dbraw/zinc/36/20/78/351362078.db2.gz GVSRXFYGMVCCPQ-RXMQYKEDSA-N -1 0 159.185 0.232 50 0 in-vitro ACAARM CC(C)CC(=O)N[C@H](C)C(=O)[O-] 11888776 351362097 /nfs/dbraw/zinc/36/20/97/351362097.db2.gz OJPSNARFDYTAEN-ZCFIWIBFSA-N -1 0 173.212 0.622 50 0 in-vitro ACAARM CC(C)C(=O)N1CCC[C@H]1C(=O)[O-] 11890641 351362143 /nfs/dbraw/zinc/36/21/43/351362143.db2.gz WKQUFVTUGGLNNO-ZETCQYMHSA-N -1 0 185.223 0.718 50 0 in-vitro ACAARM CC(C)C(=O)NCCC(=O)[O-] 11891611 351362160 /nfs/dbraw/zinc/36/21/60/351362160.db2.gz RLKJCGBSXJCYIQ-UHFFFAOYSA-N -1 0 159.185 0.233 50 0 biogenic ACAARM CC(C)CC(=O)NCCC(=O)[O-] 11891622 351362265 /nfs/dbraw/zinc/36/22/65/351362265.db2.gz FPGIUJGAKPQJQX-UHFFFAOYSA-N -1 0 173.212 0.623 50 0 ACAARM O=Cc1cccn1CC(=O)[O-] 12404606 351365349 /nfs/dbraw/zinc/36/53/49/351365349.db2.gz VQNKRZLHJSBDGY-UHFFFAOYSA-N -1 0 153.137 0.385 50 0 in-vitro ACAARM O=Cc1c(O)cccc1O 13479425 351369211 /nfs/dbraw/zinc/36/92/11/351369211.db2.gz DGXAGETVRDOQFP-UHFFFAOYSA-N -1 0 138.122 0.910 50 0 in-vitro ACAARM O=c1cnnc(Nc2ccccc2)[n-]1 13521788 351370242 /nfs/dbraw/zinc/37/02/42/351370242.db2.gz XJANMFIZMSJZEJ-UHFFFAOYSA-N -1 0 188.190 0.909 50 0 ACAARM O=c1nc[n-]c2ccsc12 13598177 351371469 /nfs/dbraw/zinc/37/14/69/351371469.db2.gz PZMKGWRBZNOIPQ-UHFFFAOYSA-N -1 0 152.178 0.985 50 0 in-vitro ACAARM CC[C@@H](C(=O)[O-])N1CCOCC1 14001803 351372503 /nfs/dbraw/zinc/37/25/03/351372503.db2.gz WMDSBNWXSJDRMD-ZETCQYMHSA-N -1 0 173.212 0.182 50 0 in-vitro ACAARM CCOc1ncc(F)c(=O)[n-]1 14982788 351376047 /nfs/dbraw/zinc/37/60/47/351376047.db2.gz XREDGJFKPWBNRQ-UHFFFAOYSA-N -1 0 158.132 0.308 50 0 ACAARM CCOc1nc(C)cc(=O)[n-]1 14982789 351376196 /nfs/dbraw/zinc/37/61/96/351376196.db2.gz CIJKVRCNKUAYKK-UHFFFAOYSA-N -1 0 154.169 0.889 50 0 ACAARM O=c1cc([O-])c2c(O)cc(O)cc2o1 14775973 351376234 /nfs/dbraw/zinc/37/62/34/351376234.db2.gz HPNWGYCBCHLEMW-UHFFFAOYSA-N -1 0 194.142 0.910 50 0 in-vitro ACAARM COC(=O)c1cccc(O)c1C=O 15217453 351377542 /nfs/dbraw/zinc/37/75/42/351377542.db2.gz HFDRLLQFITZSMY-UHFFFAOYSA-N -1 0 180.159 0.991 50 0 in-vitro ACAARM O=c1[nH]cnc([O-])c1Br 15021880 351377579 /nfs/dbraw/zinc/37/75/79/351377579.db2.gz XVXHFPZMRQXGBM-UHFFFAOYSA-N -1 0 190.984 0.238 50 0 in-vitro ACAARM O=S([O-])C1CC1 15442065 351378627 /nfs/dbraw/zinc/37/86/27/351378627.db2.gz SJNAEBWOVPMUKS-UHFFFAOYSA-N -1 0 106.146 0.371 50 0 ACAARM O=S(=O)([O-])C(F)(F)C(F)F 15442244 351378959 /nfs/dbraw/zinc/37/89/59/351378959.db2.gz KZWJWYFPLXRYIL-UHFFFAOYSA-N -1 0 182.094 0.732 50 0 ACAARM O=c1[nH]cnc([O-])c1Cl 16886470 351380310 /nfs/dbraw/zinc/38/03/10/351380310.db2.gz VZKFMOMJNOUARI-UHFFFAOYSA-N -1 0 146.533 0.129 50 0 ACAARM O=c1cn[n-]c(NC2CCCC2)n1 17045191 351382638 /nfs/dbraw/zinc/38/26/38/351382638.db2.gz CONBNMGRQGUAHB-UHFFFAOYSA-N -1 0 180.211 0.519 50 0 ACAARM C[C@@](N)(CC(=O)[O-])C(F)(F)F 17414430 351384128 /nfs/dbraw/zinc/38/41/28/351384128.db2.gz JXQZNGJGCYARFA-SCSAIBSYSA-N -1 0 171.118 0.741 50 0 ACAARM O=c1[n-]c(-c2ccccc2)n[nH]1 18182337 351385109 /nfs/dbraw/zinc/38/51/09/351385109.db2.gz FFSXNTGAFSVILG-UHFFFAOYSA-N -1 0 161.164 0.765 50 0 in-vitro ACAARM CC(C)C1=NO[C@H](C(=O)[O-])C1 19089214 351386958 /nfs/dbraw/zinc/38/69/58/351386958.db2.gz QFVDNZTWHPTZGS-LURJTMIESA-N -1 0 157.169 0.872 50 0 in-vitro ACAARM C[C@@H]1C[C@@H](CC(=O)[O-])NC(=S)N1 19093531 351387263 /nfs/dbraw/zinc/38/72/63/351387263.db2.gz VWVFOUCGKCYTEJ-UHNVWZDZSA-N -1 0 188.252 0.086 50 0 in-vitro ACAARM C[C@@H]1CCCCN1C(=O)C(=O)[O-] 19092846 351387745 /nfs/dbraw/zinc/38/77/45/351387745.db2.gz DUGBUYIJTAXGAQ-ZCFIWIBFSA-N -1 0 171.196 0.472 50 0 in-vitro ACAARM CC(C)CS(=O)(=O)CC(=O)[O-] 19470207 351391159 /nfs/dbraw/zinc/39/11/59/351391159.db2.gz XLVRLFCPXRLYQB-UHFFFAOYSA-N -1 0 180.225 0.142 50 0 in-vitro ACAARM CCO[C@H](C)C(=O)[O-] 19483797 351391764 /nfs/dbraw/zinc/39/17/64/351391764.db2.gz XBHQOMRKOUANQQ-SCSAIBSYSA-N -1 0 118.132 0.496 50 0 in-vitro ACAARM CCO[C@@H](C)C(=O)[O-] 19483795 351391800 /nfs/dbraw/zinc/39/18/00/351391800.db2.gz XBHQOMRKOUANQQ-BYPYZUCNSA-N -1 0 118.132 0.496 50 0 in-vitro ACAARM C[C@@H]1C[C@H](C(=O)[O-])N(C)C(=S)N1 19737104 351393824 /nfs/dbraw/zinc/39/38/24/351393824.db2.gz CDAJZCNTWUHNTF-RFZPGFLSSA-N -1 0 188.252 0.038 50 0 ACAARM O=S(=O)([O-])c1cccc2n[nH]nc12 19735130 351394121 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ACAARM C[C@@H](Oc1cccnc1)C(=O)[O-] 20216386 351403093 /nfs/dbraw/zinc/40/30/93/351403093.db2.gz ZREDEAUTHWGQBB-ZCFIWIBFSA-N -1 0 167.164 0.934 50 0 in-vitro ACAARM CC(C)CN1N=C(C(=O)[O-])CCC1=O 20284374 351403788 /nfs/dbraw/zinc/40/37/88/351403788.db2.gz FHSXRWUPFJOQNQ-UHFFFAOYSA-N -1 0 198.222 0.705 50 0 in-vitro ACAARM COC(=O)C=C([O-])c1nccn1C 20447484 351405964 /nfs/dbraw/zinc/40/59/64/351405964.db2.gz DKILAHBHAICVRS-UHFFFAOYSA-N -1 0 182.179 0.166 50 0 in-vitro ACAARM Cc1ncn(CC(=O)[O-])c1C 20446253 351406009 /nfs/dbraw/zinc/40/60/09/351406009.db2.gz KMUIHDBETHWZBC-UHFFFAOYSA-N -1 0 154.169 0.585 50 0 ACAARM CC(C)C[C@@H](CC(N)=O)CC(=O)[O-] 22005632 351411258 /nfs/dbraw/zinc/41/12/58/351411258.db2.gz NPDKTSLVWGFPQG-ZETCQYMHSA-N -1 0 187.239 0.999 50 0 in-vitro ACAARM O=NN1CCC[C@H]1C(=O)[O-] 22065336 351411343 /nfs/dbraw/zinc/41/13/43/351411343.db2.gz WLKPHJWEIIAIFW-BYPYZUCNSA-N -1 0 144.130 0.217 50 0 endogenous,in-man ACAARM O=NN1CCCC[C@@H]1C(=O)[O-] 22065333 351411432 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151.121 0.592 50 0 ACAARM CC[P@@](=O)([O-])O 29786474 351422189 /nfs/dbraw/zinc/42/21/89/351422189.db2.gz GATNOFPXSDHULC-UHFFFAOYSA-N -1 0 110.049 0.184 50 0 in-vitro,metabolite ACAARM CCOc1cc(C(=O)[O-])on1 31776848 351423459 /nfs/dbraw/zinc/42/34/59/351423459.db2.gz WMZQNHZWOVCSHF-UHFFFAOYSA-N -1 0 157.125 0.772 50 0 in-vitro ACAARM O=c1cc([O-])c2ncccc2[nH]1 32201554 351427507 /nfs/dbraw/zinc/42/75/07/351427507.db2.gz HQYPFQDZOGVWCZ-UHFFFAOYSA-N -1 0 162.148 0.629 50 0 in-vitro ACAARM O=c1[nH]c2c([O-])cccc2o1 32190828 351427591 /nfs/dbraw/zinc/42/75/91/351427591.db2.gz SXQYJGZBZLNTLH-UHFFFAOYSA-N -1 0 151.121 0.827 50 0 ACAARM O=c1cc([O-])c2ccncc2[nH]1 32201324 351427683 /nfs/dbraw/zinc/42/76/83/351427683.db2.gz KIUIMHFSJVDAKN-UHFFFAOYSA-N -1 0 162.148 0.629 50 0 ACAARM CCO[C@@H]1[C@@H](C)[C@@H]1C(=O)[O-] 32629425 351428318 /nfs/dbraw/zinc/42/83/18/351428318.db2.gz ZAXPZTIUHQVFKE-HCWXCVPCSA-N -1 0 144.170 0.742 50 0 ACAARM O=S(=O)([O-])c1ccc2n[nH]nc2c1 32603167 351428934 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166.151 0.531 50 0 ACAARM O=c1cco[n-]1 34049559 351434132 /nfs/dbraw/zinc/43/41/32/351434132.db2.gz FUOSTELFLYZQCW-UHFFFAOYSA-N -1 0 85.062 0.380 50 0 in-vitro ACAARM CC[C@@H](C(=O)[O-])[C@@H](C)O 34160130 351435694 /nfs/dbraw/zinc/43/56/94/351435694.db2.gz TYBSGNFITSHAJH-RFZPGFLSSA-N -1 0 132.159 0.478 50 0 in-vitro ACAARM O=c1ccnc(Cl)[n-]1 34122619 351435701 /nfs/dbraw/zinc/43/57/01/351435701.db2.gz FETSYNXZMUAONO-UHFFFAOYSA-N -1 0 130.534 0.836 50 0 ACAARM CC[C@@H](C(=O)[O-])[C@H](C)O 34160132 351435986 /nfs/dbraw/zinc/43/59/86/351435986.db2.gz TYBSGNFITSHAJH-CRCLSJGQSA-N -1 0 132.159 0.478 50 0 in-vitro ACAARM CCSCC[C@H](NC=O)C(=O)[O-] 34285988 351437918 /nfs/dbraw/zinc/43/79/18/351437918.db2.gz XARCKCMBMDYFMK-LURJTMIESA-N -1 0 191.252 0.329 50 0 in-vitro ACAARM CC[C@@H](C)OCC(=O)[O-] 34306552 351438003 /nfs/dbraw/zinc/43/80/03/351438003.db2.gz IKUWHVIKVZSENZ-RXMQYKEDSA-N -1 0 132.159 0.886 50 0 in-vitro ACAARM C[C@@](O)(C(=O)[O-])C(F)F 34364408 351438904 /nfs/dbraw/zinc/43/89/04/351438904.db2.gz IGCQAJNFEBAMJJ-BYPYZUCNSA-N -1 0 140.085 0.087 50 0 ACAARM O=C([O-])CNC(=O)CC(F)=C(F)F 34512263 351441787 /nfs/dbraw/zinc/44/17/87/351441787.db2.gz XLNMEHXDPYBSMM-UHFFFAOYSA-N -1 0 197.112 0.655 50 0 ACAARM CC(C)(F)c1cc(=O)[nH]cn1 34559767 351442306 /nfs/dbraw/zinc/44/23/06/351442306.db2.gz BWBVZBYKWRWBER-UHFFFAOYSA-N -1 0 156.160 0.975 50 0 in-vitro ACAARM O=S(=O)([O-])c1ccc2c(c1)NCC2 34515776 351442533 /nfs/dbraw/zinc/44/25/33/351442533.db2.gz SNRSKXDRZWSQKH-UHFFFAOYSA-N -1 0 199.231 0.901 50 0 in-vitro ACAARM O=Cc1ccc2c(c1O)OCO2 34560134 351442616 /nfs/dbraw/zinc/44/26/16/351442616.db2.gz PWUWHBYHOLXLFW-UHFFFAOYSA-N -1 0 166.132 0.933 50 0 ACAARM O=S(=O)([O-])C1CCCC1 34722803 351444316 /nfs/dbraw/zinc/44/43/16/351444316.db2.gz YAIKGZQRXQYYJZ-UHFFFAOYSA-N -1 0 150.199 0.817 50 0 in-vitro ACAARM O=Cc1cccnc1C(=O)[O-] 34616047 351444880 /nfs/dbraw/zinc/44/48/80/351444880.db2.gz QLTBYXFCMMUJAN-UHFFFAOYSA-N -1 0 151.121 0.592 50 0 ACAARM O=c1[n-]c(CNc2ccccc2)n[nH]1 34925642 351445666 /nfs/dbraw/zinc/44/56/66/351445666.db2.gz CFWMUIJJOPYKFO-UHFFFAOYSA-N -1 0 190.206 0.710 50 0 ACAARM CCS(=O)(=O)CCCCC(=O)[O-] 35319906 351449026 /nfs/dbraw/zinc/44/90/26/351449026.db2.gz PGOXDTPTWXLLBX-UHFFFAOYSA-N -1 0 194.252 0.676 50 0 ACAARM CCOc1nn(CC)cc1C(=O)[O-] 35587854 351450239 /nfs/dbraw/zinc/45/02/39/351450239.db2.gz VJIMLYCXLYWHPN-UHFFFAOYSA-N -1 0 184.195 1.000 50 0 ACAARM C[C@@H]1CCC[C@@H](C)N1C(=O)C(=O)[O-] 35320664 351450447 /nfs/dbraw/zinc/45/04/47/351450447.db2.gz UNYPMGDBBLOLHV-RNFRBKRXSA-N -1 0 185.223 0.861 50 0 in-vitro ACAARM O=[S@@]([O-])c1ccccn1 35822549 351454236 /nfs/dbraw/zinc/45/42/36/351454236.db2.gz PTYNSKRKVPMPAX-UHFFFAOYSA-N -1 0 143.167 0.662 50 0 ACAARM S=c1[n-]nnn1C1CCOCC1 36320146 351456662 /nfs/dbraw/zinc/45/66/62/351456662.db2.gz DENYSAQYOXCJJL-UHFFFAOYSA-N -1 0 186.240 0.313 50 0 in-vitro ACAARM CCO[C@H](CC)C(=O)[O-] 37373708 351466380 /nfs/dbraw/zinc/46/63/80/351466380.db2.gz JEPGPKGGSYXGKV-RXMQYKEDSA-N -1 0 132.159 0.886 50 0 in-vitro ACAARM CC[C@@H](C(=O)[O-])n1ccnc1 37374118 351466597 /nfs/dbraw/zinc/46/65/97/351466597.db2.gz RYIFBESXYBFFFR-LURJTMIESA-N -1 0 154.169 0.919 50 0 ACAARM CCO[C@@H](CC)C(=O)[O-] 37373706 351466884 /nfs/dbraw/zinc/46/68/84/351466884.db2.gz JEPGPKGGSYXGKV-YFKPBYRVSA-N -1 0 132.159 0.886 50 0 in-vitro ACAARM O=c1nc(-c2ncccn2)[n-]o1 37926757 351476850 /nfs/dbraw/zinc/47/68/50/351476850.db2.gz NEMHIHAGDKMIKJ-UHFFFAOYSA-N -1 0 164.124 0.232 50 0 in-vitro ACAARM O=c1[n-]c(Cl)n[nH]1 38948557 351484408 /nfs/dbraw/zinc/48/44/08/351484408.db2.gz QTCHAFLCTXFFIZ-UHFFFAOYSA-N -1 0 119.511 0.164 50 0 in-vitro ACAARM CCOc1nc(C(=O)[O-])co1 39057975 351486184 /nfs/dbraw/zinc/48/61/84/351486184.db2.gz OQWCITRELJZQJS-UHFFFAOYSA-N -1 0 157.125 0.772 50 0 in-vitro ACAARM O=Cc1nc(C(=O)[O-])cs1 39063130 351487167 /nfs/dbraw/zinc/48/71/67/351487167.db2.gz DWYUJPDNWBOFEI-UHFFFAOYSA-N -1 0 157.150 0.654 50 0 ACAARM C[C@@H]1SC(=O)[N-]C1=O 39134602 351495575 /nfs/dbraw/zinc/49/55/75/351495575.db2.gz PTXFGUVCXVEZET-REOHCLBHSA-N -1 0 131.156 0.358 50 0 ACAARM CC(C)C(=O)NC(C)(C)C(=O)[O-] 39135819 351495625 /nfs/dbraw/zinc/49/56/25/351495625.db2.gz ADDMVRJIQGPVTE-UHFFFAOYSA-N -1 0 173.212 0.622 50 0 in-vitro ACAARM CC(C)(NC(=O)C1CC1)C(=O)[O-] 39135892 351495792 /nfs/dbraw/zinc/49/57/92/351495792.db2.gz NDAQBUACFPQOAW-UHFFFAOYSA-N -1 0 171.196 0.376 50 0 ACAARM CC(C)C[C@H](C(N)=O)C(=O)[O-] 39135455 351495812 /nfs/dbraw/zinc/49/58/12/351495812.db2.gz OFZZCQOGMPLZFA-RXMQYKEDSA-N -1 0 159.185 0.219 50 0 ACAARM CC(C)C[C@@H](C(N)=O)C(=O)[O-] 39135454 351495890 /nfs/dbraw/zinc/49/58/90/351495890.db2.gz OFZZCQOGMPLZFA-YFKPBYRVSA-N -1 0 159.185 0.219 50 0 ACAARM O=[P@@]([O-])(O)Cc1ccccn1 39275106 351500229 /nfs/dbraw/zinc/50/02/29/351500229.db2.gz WVWCWWLEFNGDBC-UHFFFAOYSA-N -1 0 173.108 0.759 50 0 in-vitro ACAARM C[C@@]1(C(=O)[O-])CCC(=O)C1 39399445 351501959 /nfs/dbraw/zinc/50/19/59/351501959.db2.gz DSYSJIYHGXBBFE-SSDOTTSWSA-N -1 0 142.154 0.830 50 0 ACAARM C[C@@](O)(C(=O)[O-])c1ccccn1 40733700 351510287 /nfs/dbraw/zinc/51/02/87/351510287.db2.gz GKVMFWFWNOKWOB-QMMMGPOBSA-N -1 0 167.164 0.374 50 0 in-vitro ACAARM CC(C)(NC(=O)c1ccco1)C(=O)[O-] 40909374 351511716 /nfs/dbraw/zinc/51/17/16/351511716.db2.gz SIPOFXKJMXATAQ-UHFFFAOYSA-N -1 0 197.190 0.873 50 0 ACAARM CC(C)(NC(=O)C1CCC1)C(=O)[O-] 40909389 351511807 /nfs/dbraw/zinc/51/18/07/351511807.db2.gz CWSSMKIHNJENMC-UHFFFAOYSA-N -1 0 185.223 0.766 50 0 ACAARM C=C(CCCC(=O)OC)C(=O)[O-] 43214695 351526467 /nfs/dbraw/zinc/52/64/67/351526467.db2.gz DBCFEWHYIUKKQJ-UHFFFAOYSA-N -1 0 172.180 0.971 50 0 ACAARM CCOc1cncc(C(=O)[O-])n1 44548083 351540153 /nfs/dbraw/zinc/54/01/53/351540153.db2.gz VMJSYBHXLNZKBA-UHFFFAOYSA-N -1 0 168.152 0.574 50 0 ACAARM NC(=O)c1ccc(/C=C/C(=O)[O-])s1 49594586 351547472 /nfs/dbraw/zinc/54/74/72/351547472.db2.gz GVCDLSIIYOMTHY-DUXPYHPUSA-N -1 0 197.215 0.945 50 0 in-vitro ACAARM C[C@@](O)(CC(=O)[O-])C1CC1 52248937 351564822 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