COC(=O)c1cccnc1 ZINC000000001706 13/33/80/168133380 YNBADRVTZLEFNH-UHFFFAOYSA-N 0 137.138 AC 0.868 0 Anodyne ref ACAARN COC(=O)c1cccnc1 in-man endogenous O=Cc1ccc(O)c(O)c1 ZINC000000013245 26/78/36/351267836 IBGBGRVKPALMCQ-UHFFFAOYSA-N -1 138.122 AC 0.91 1 Clean mid ACCAMM O=Cc1ccc([O-])c(O)c1 in-man biogenic O=Cc1ccc(O)c(O)c1 ZINC000000013245 26/78/28/351267828 IBGBGRVKPALMCQ-UHFFFAOYSA-N 0 138.122 AC 0.91 0 Clean ref ACCARN O=Cc1ccc(O)c(O)c1 in-man biogenic Nc1ccc(C(=O)O)c([N+](=O)[O-])c1 ZINC000000052613 29/12/41/169291241 SAJYSJVBNGUWJK-UHFFFAOYSA-N -1 182.135 AC 0.875 0 Bother ref ACBARM Nc1ccc(C(=O)[O-])c([N+](=O)[O-])c1 COc1ccccc1NN ZINC000000078213 92/60/11/342926011 FGODPVCKFLEVFG-UHFFFAOYSA-N 0 138.17 AC 0.981 0 Anodyne ref ACAARN COc1ccccc1NN CCOC(=O)c1cnn(C)c1N ZINC000000079732 37/52/22/167375222 MEUSJJFWVKBUFP-UHFFFAOYSA-N 0 169.184 AC 0.179 0 Anodyne ref ACAARN CCOC(=O)c1cnn(C)c1N O=C(O)c1ccncn1 ZINC000000081626 35/93/80/169359380 YPOXGDJGKBXRFP-UHFFFAOYSA-N -1 124.099 AC 0.175 0 Anodyne ref ACAARM O=C([O-])c1ccncn1 in-vitro N#Cc1nc[nH]c1C#N ZINC000000090751 92/64/65/342926465 XGDRLCRGKUCBQL-UHFFFAOYSA-N -1 118.099 AC 0.153 3 Mild high ACEAHM N#Cc1nc[n-]c1C#N N#Cc1nc[nH]c1C#N ZINC000000090751 92/64/62/342926462 XGDRLCRGKUCBQL-UHFFFAOYSA-N 0 118.099 AC 0.153 0 Mild ref ACEARN N#Cc1nc[nH]c1C#N O=C1COc2ccc(C(=O)O)cc2N1 ZINC000000091923 37/96/90/169379690 CIYUDMUBYRVMLP-UHFFFAOYSA-N -1 193.158 AC 0.716 0 Anodyne ref ACAARM O=C1COc2ccc(C(=O)[O-])cc2N1 Nc1cc(N)cc(N)c1 ZINC000000133679 28/73/23/169287323 RPHKINMPYFJSCF-UHFFFAOYSA-N 0 123.159 AC 0.433 0 Anodyne ref ACAARN Nc1cc(N)cc(N)c1 in-vitro Nc1ccc(C(=O)O)cc1N ZINC000000136437 29/17/01/169291701 HEMGYNNCNNODNX-UHFFFAOYSA-N -1 152.153 AC 0.549 0 Anodyne ref ACAARM Nc1ccc(C(=O)[O-])cc1N O=c1[nH]c(=O)c2ccccc2[nH]1 ZINC000000150158 21/49/64/171214964 SDQJTWBNWQABLE-UHFFFAOYSA-N 0 162.148 AC 0.216 0 Anodyne ref ACAARN O=c1[nH]c(=O)c2ccccc2[nH]1 in-vivo COc1cc(N)ncn1 ZINC000000152324 23/69/91/168236991 VELRBZDRGTVGGT-UHFFFAOYSA-N 0 125.131 AC 0.067 0 Anodyne ref ACAARN COc1cc(N)ncn1 COc1ccc(N)c(N)c1 ZINC000000152529 25/50/30/168255030 AGAHETWGCFCMDK-UHFFFAOYSA-N 0 138.17 AC 0.86 0 Anodyne ref ACAARN COc1ccc(N)c(N)c1 in-vitro Nc1ccc(F)cc1N ZINC000000152599 92/85/54/342928554 KWEWNOOZQVJONF-UHFFFAOYSA-N 0 126.134 AC 0.99 0 Anodyne ref ACAARN Nc1ccc(F)cc1N Nc1c(C(=O)O)cccc1C(=O)O ZINC000000153908 92/86/71/342928671 LDOMKUVUXZRECL-UHFFFAOYSA-N -2 181.147 AC 0.665 0 Anodyne ref ACAARL Nc1c(C(=O)[O-])cccc1C(=O)[O-] COc1cccc(N)c1C(=O)O ZINC000000153928 26/90/81/168269081 DYZDIWNRWSNVPT-UHFFFAOYSA-N -1 167.164 AC 0.976 0 Anodyne ref ACAARM COc1cccc(N)c1C(=O)[O-] COC(=O)c1cccc(CN)c1 ZINC000000153955 13/49/74/168134974 OWBKDJSKHXGOJY-UHFFFAOYSA-N 1 165.192 AC 0.932 0 Anodyne ref ACAARO COC(=O)c1cccc(C[NH3+])c1 OCc1cccc(CO)n1 ZINC000000155372 27/16/53/351271653 WWFMINHWJYHXHF-UHFFFAOYSA-N 0 139.154 AC 0.066 0 Anodyne ref ACAARN OCc1cccc(CO)n1 Nc1ccc(C(=O)O)cc1O ZINC000000156556 29/12/74/169291274 NFPYJDZQOKCYIE-UHFFFAOYSA-N -1 153.137 AC 0.673 0 Anodyne ref ACAARM Nc1ccc(C(=O)[O-])cc1O in-vitro N=C(N)c1ccccn1 ZINC000000156702 14/16/84/169141684 KNXKVYCVGXFLES-UHFFFAOYSA-N 0 121.143 AC 0.366 3 Anodyne high ACAAHN N=C(N)c1ccccn1 N=C(N)c1ccccn1 ZINC000000156702 14/16/81/169141681 KNXKVYCVGXFLES-UHFFFAOYSA-N 1 121.143 AC 0.366 0 Anodyne ref ACAARO NC(=[NH2+])c1ccccn1 CN1CCCN(C)C1=O ZINC000000157131 90/51/47/167905147 GUVUOGQBMYCBQP-UHFFFAOYSA-N 0 128.175 AC 0.374 0 Anodyne ref ACAARN CN1CCCN(C)C1=O NC(=O)c1cccc(N)c1 ZINC000000157165 99/21/12/170992112 GSCPDZHWVNUUFI-UHFFFAOYSA-N 0 136.154 AC 0.368 0 Anodyne ref ACAARN NC(=O)c1cccc(N)c1 in-vivo C[C@@H]1CN(C)CCC1=O ZINC000000158393 27/15/69/351271569 BGDGMIWDPMJYPP-ZCFIWIBFSA-N 1 127.187 AC 0.527 1 Anodyne mid ACAAMO C[C@@H]1C[N@@H+](C)CCC1=O C[C@@H]1CN(C)CCC1=O ZINC000000158393 27/15/68/351271568 BGDGMIWDPMJYPP-ZCFIWIBFSA-N 1 127.187 AC 0.527 1 Anodyne mid ACAAMO C[C@@H]1C[N@H+](C)CCC1=O C[C@@H]1CN(C)CCC1=O ZINC000000158393 27/15/66/351271566 BGDGMIWDPMJYPP-ZCFIWIBFSA-N 0 127.187 AC 0.527 0 Anodyne ref ACAARN C[C@@H]1CN(C)CCC1=O O=Cc1cccc(C=O)n1 ZINC000000160529 93/01/63/342930163 PMWXGSWIOOVHEQ-UHFFFAOYSA-N 0 135.122 AC 0.707 0 Anodyne ref ACAARN O=Cc1cccc(C=O)n1 Nc1ccncc1N ZINC000000164000 30/11/00/169301100 OYTKINVCDFNREN-UHFFFAOYSA-N 1 109.132 AC 0.246 0 Anodyne ref ACAARO Nc1cc[nH+]cc1N in-man OCCc1ccc(O)cc1 ZINC000000164581 27/24/36/351272436 YCCILVSKPBXVIP-UHFFFAOYSA-N 0 138.166 AC 0.927 0 Anodyne ref ACAARN OCCc1ccc(O)cc1 in-man endogenous O=C(O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000000164913 35/84/05/169358405 XLDLRRGZWIEEHT-UHFFFAOYSA-N -1 183.119 AC 0.999 2 Bother low ACBALM O=C([O-])c1ccc([N+](=O)[O-])c(O)c1 O=C(O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000000164913 35/84/03/169358403 XLDLRRGZWIEEHT-UHFFFAOYSA-N -2 183.119 AC 0.999 0 Bother ref ACBARL O=C([O-])c1ccc([N+](=O)[O-])c([O-])c1 CC(C)(C)[C@H](N)C(=O)O ZINC000000164935 37/82/66/166378266 NPDBDJFLKKQMCM-SCSAIBSYSA-N 0 131.175 AC 0.444 0 Anodyne ref ACAARN CC(C)(C)[C@H]([NH3+])C(=O)[O-] in-vitro N=C(N)c1cccnc1 ZINC000000165409 14/11/05/169141105 FVGUUJNEJJPLCS-UHFFFAOYSA-N 1 121.143 AC 0.366 0 Anodyne ref ACAARO NC(=[NH2+])c1cccnc1 N#Cc1ccc(N)c(N)c1 ZINC000000166836 12/23/11/169122311 VWLLPPSBBHDXHK-UHFFFAOYSA-N 0 133.154 AC 0.723 0 Mild ref ACEARN N#Cc1ccc(N)c(N)c1 in-vitro Nc1n[nH]c2ncccc12 ZINC000000168464 30/33/04/169303304 LUAQTQAFUORQHV-UHFFFAOYSA-N 0 134.142 AC 0.54 1 Anodyne mid ACAAMN Nc1[nH]nc2ncccc12 in-vitro Nc1n[nH]c2ncccc12 ZINC000000168464 30/33/03/169303303 LUAQTQAFUORQHV-UHFFFAOYSA-N 0 134.142 AC 0.54 0 Anodyne ref ACAARN Nc1n[nH]c2ncccc12 in-vitro Nc1ccncc1F ZINC000000330815 30/10/06/169301006 UFIKBUVVVGSMGW-UHFFFAOYSA-N 1 112.107 AC 0.803 2 Anodyne low ACAALO Nc1cc[nH+]cc1F Nc1ccncc1F ZINC000000330815 30/10/04/169301004 UFIKBUVVVGSMGW-UHFFFAOYSA-N 0 112.107 AC 0.803 0 Anodyne ref ACAARN Nc1ccncc1F COc1ncnc(Cl)c1N ZINC000000331857 28/79/20/168287920 SDMMBMBLFCTDIJ-UHFFFAOYSA-N 0 159.576 AC 0.721 0 Anodyne ref ACAARN COc1ncnc(Cl)c1N Cc1ncccc1N ZINC000000331888 93/35/58/342933558 ZSFPJJJRNUZCEV-UHFFFAOYSA-N 1 108.144 AC 0.972 2 Anodyne low ACAALO Cc1[nH+]cccc1N Cc1ncccc1N ZINC000000331888 93/35/56/342933556 ZSFPJJJRNUZCEV-UHFFFAOYSA-N 0 108.144 AC 0.972 0 Anodyne ref ACAARN Cc1ncccc1N COc1ccnc(N)n1 ZINC000000332004 27/99/63/168279963 YNXLSFXQTQKQEF-UHFFFAOYSA-N 0 125.131 AC 0.067 0 Anodyne ref ACAARN COc1ccnc(N)n1 COc1cncc(C(=O)O)n1 ZINC000000333054 28/19/93/168281993 RWGSCFHUIFPLEI-UHFFFAOYSA-N -1 154.125 AC 0.183 0 Anodyne ref ACAARM COc1cncc(C(=O)[O-])n1 Nc1ccc(C(=O)O)cn1 ZINC000000334127 29/16/40/169291640 ZCIFWRHIEBXBOY-UHFFFAOYSA-N 0 138.126 AC 0.362 2 Anodyne low ACAALN Nc1ccc(C(=O)[O-])c[nH+]1 in-vitro Nc1ccc(C(=O)O)cn1 ZINC000000334127 29/16/39/169291639 ZCIFWRHIEBXBOY-UHFFFAOYSA-N -1 138.126 AC 0.362 0 Anodyne ref ACAARM Nc1ccc(C(=O)[O-])cn1 in-vitro COc1cc(N)ccc1O ZINC000000335866 23/74/10/168237410 MCNBYOWWTITHIG-UHFFFAOYSA-N 0 139.154 AC 0.983 0 Anodyne ref ACAARN COc1cc(N)ccc1O in-vitro COc1nccc(N)n1 ZINC000000347124 28/78/44/168287844 DHYLZDVDOQLEAQ-UHFFFAOYSA-N 0 125.131 AC 0.067 0 Anodyne ref ACAARN COc1nccc(N)n1 in-man endogenous Nc1cc(N)cc(C(=O)O)c1 ZINC000000388096 28/69/95/169286995 UENRXLSRMCSUSN-UHFFFAOYSA-N -1 152.153 AC 0.549 0 Anodyne ref ACAARM Nc1cc(N)cc(C(=O)[O-])c1 Nc1ccc(O)cc1O ZINC000000388397 29/30/52/169293052 ROCVGJLXIARCAC-UHFFFAOYSA-N 0 125.127 AC 0.68 0 Anodyne ref ACAARN Nc1ccc(O)cc1O COc1cccc(C(=O)O)c1N ZINC000000389612 26/84/41/168268441 SXOPCLUOUFQBJV-UHFFFAOYSA-N -1 167.164 AC 0.976 0 Anodyne ref ACAARM COc1cccc(C(=O)[O-])c1N in-man COc1cc(C(=O)O)ccc1N ZINC000000389669 22/84/40/168228440 JNFGLYJROFAOQP-UHFFFAOYSA-N -1 167.164 AC 0.976 0 Anodyne ref ACAARM COc1cc(C(=O)[O-])ccc1N OCC(CO)OCc1ccccc1 ZINC000000389779 27/77/56/351277756 UDIPIOHLDFSMLR-UHFFFAOYSA-N 0 182.219 AC 0.556 0 Anodyne ref ACAARN OCC(CO)OCc1ccccc1 in-vitro O=C1C[C@@H]2C=CC[C@@H]2O1 ZINC000000391835 38/17/61/169381761 RYBPGUMSFWGGLP-WDSKDSINSA-N 0 124.139 AC 0.878 0 Anodyne ref ACAARN O=C1C[C@@H]2C=CC[C@@H]2O1 OC1CCOCC1 ZINC000000391950 27/76/02/351277602 LMYJGUNNJIDROI-UHFFFAOYSA-N 0 102.133 AC 0.158 0 Anodyne ref ACAARN OC1CCOCC1 CC(C)(C)OC(=O)CC(=O)O ZINC000000395595 36/78/88/166367888 NGGGZUAEOKRHMA-UHFFFAOYSA-N -1 160.169 AC 0.803 0 Anodyne ref ACAARM CC(C)(C)OC(=O)CC(=O)[O-] OCC1(CO)CCCC1 ZINC000000397477 14/23/16/229142316 OKSKZFYXWJAIIT-UHFFFAOYSA-N 0 130.187 AC 0.531 0 Anodyne ref ACAARN OCC1(CO)CCCC1 Nc1ccc(F)c(N)c1 ZINC000000404027 29/21/76/169292176 QNDFYLBDUWCFJO-UHFFFAOYSA-N 0 126.134 AC 0.99 0 Anodyne ref ACAARN Nc1ccc(F)c(N)c1 COc1cc(CN)ccc1O ZINC000000404428 23/45/64/168234564 WRPWWVNUCXQDQV-UHFFFAOYSA-N 1 153.181 AC 0.859 0 Anodyne ref ACAARO COc1cc(C[NH3+])ccc1O in-man endogenous O=C(O)[C@@H]1CC[C@H]1C(=O)O ZINC000000404805 34/82/00/169348200 SUSAGCZZQKACKE-QWWZWVQMSA-N -2 144.126 AC 0.182 0 Anodyne ref ACAARL O=C([O-])[C@@H]1CC[C@H]1C(=O)[O-] Cn1nnc2ccccc21 ZINC000000405132 06/93/57/169069357 HXQHRUJXQJEGER-UHFFFAOYSA-N 0 133.154 AC 0.968 0 Anodyne ref ACAARN Cn1nnc2ccccc21 NC(=O)c1ccc(F)cc1 ZINC000000407004 99/53/25/170995325 VNDHYTGVCGVETQ-UHFFFAOYSA-N 0 139.129 AC 0.925 0 Anodyne ref ACAARN NC(=O)c1ccc(F)cc1 O=C1NCc2ccccc21 ZINC000000487480 38/82/84/169388284 PXZQEOJJUGGUIB-UHFFFAOYSA-N 0 133.15 AC 0.93 0 Anodyne ref ACAARN O=C1NCc2ccccc21 in-vitro CNc1ccncc1N ZINC000000493458 06/80/81/168068081 CACZIDDDEFIYTF-UHFFFAOYSA-N 1 123.159 AC 0.706 0 Anodyne ref ACAARO CNc1cc[nH+]cc1N C=CC=O ZINC000000897143 16/07/10/166160710 HGINCPLSRVDWNT-UHFFFAOYSA-N 0 56.064 AC 0.371 0 Reactive ref ACGARN C=CC=O world metabolite Nc1ncc(Br)cn1 ZINC000000967319 30/84/01/169308401 UHRHPPKWXSNZLR-UHFFFAOYSA-N 0 174.001 AC 0.821 0 Anodyne ref ACAARN Nc1ncc(Br)cn1 in-vitro O=Cc1ccc[nH]1 ZINC000001069171 28/40/43/351284043 ZSKGQVFRTSEPJT-UHFFFAOYSA-N 0 95.101 AC 0.827 0 Anodyne ref ACAARN O=Cc1ccc[nH]1 in-man endogenous COC(=O)c1ccc(O)c(N)c1 ZINC000001428307 13/21/56/168132156 VNQABZCSYCTZMS-UHFFFAOYSA-N 0 167.164 AC 0.761 0 Anodyne ref ACAARN COC(=O)c1ccc(O)c(N)c1 in-vitro COC(=O)c1cccc(N)c1N ZINC000001436069 13/49/08/168134908 BLJHLOLVEXWHFS-UHFFFAOYSA-N 0 166.18 AC 0.638 0 Anodyne ref ACAARN COC(=O)c1cccc(N)c1N in-vitro CC(C)(C)OC(=O)N1CC(=O)C1 ZINC000001442943 36/72/30/166367230 VMKIXWAFFVLJCK-UHFFFAOYSA-N 0 171.196 AC 0.806 0 Anodyne ref ACAARN CC(C)(C)OC(=O)N1CC(=O)C1 in-vitro CNC1CCOCC1 ZINC000001529122 94/61/75/342946175 WGYZZCUTSHNMET-UHFFFAOYSA-N 1 115.176 AC 0.385 0 Anodyne ref ACAARO C[NH2+]C1CCOCC1 CS(=O)(=O)c1ccc(N)c(F)c1 ZINC000001529134 29/48/22/168294822 UGUIBNHHDIEZJI-UHFFFAOYSA-N 0 189.211 AC 0.811 0 Anodyne ref ACAARN CS(=O)(=O)c1ccc(N)c(F)c1 O=C1CCC1 ZINC000001562200 36/92/20/169369220 SHQSVMDWKBRBGB-UHFFFAOYSA-N 0 70.091 AC 0.739 0 Anodyne ref ACAARN O=C1CCC1 O=C(O)c1ccc([N+](=O)[O-])cc1O ZINC000001587672 35/82/35/169358235 UKWUOTZGXIZAJC-UHFFFAOYSA-N -1 183.119 AC 0.999 0 Bother ref ACBARM O=C([O-])c1ccc([N+](=O)[O-])cc1O O=C(O)C1CC1 ZINC000001587860 33/65/71/169336571 YMGUBTXCNDTFJI-UHFFFAOYSA-N -1 86.09 AC 0.481 0 Anodyne ref ACAARM O=C([O-])C1CC1 in-vitro Nc1ccncn1 ZINC000001593930 30/06/77/169300677 OYRRZWATULMEPF-UHFFFAOYSA-N 0 95.105 AC 0.059 0 Anodyne ref ACAARN Nc1ccncn1 in-vitro COc1c(O)ccc(C(=O)O)c1N ZINC000001599707 22/68/98/168226898 DQLZIYCAOSTKEV-UHFFFAOYSA-N -1 183.163 AC 0.681 0 Anodyne ref ACABRM COc1c(O)ccc(C(=O)[O-])c1N COc1ccc(C(=O)O)c(N)c1 ZINC000001604577 24/62/94/168246294 HHNWXQCVWVVVQZ-UHFFFAOYSA-N -1 167.164 AC 0.976 0 Anodyne ref ACAARM COc1ccc(C(=O)[O-])c(N)c1 CCOC(=O)C(F)C(=O)OCC ZINC000001605023 32/36/32/167323632 GOWQBFVDZPZZFA-UHFFFAOYSA-N 0 178.159 AC 0.451 0 Anodyne ref ACAARN CCOC(=O)C(F)C(=O)OCC O=C(O)c1cccc(O)c1[N+](=O)[O-] ZINC000001610714 35/86/52/169358652 KPDBKQKRDJPBRM-UHFFFAOYSA-N -1 183.119 AC 0.999 2 Bother low ACBALM O=C([O-])c1cccc(O)c1[N+](=O)[O-] O=C(O)c1cccc(O)c1[N+](=O)[O-] ZINC000001610714 35/86/49/169358649 KPDBKQKRDJPBRM-UHFFFAOYSA-N -2 183.119 AC 0.999 0 Bother ref ACBARL O=C([O-])c1cccc([O-])c1[N+](=O)[O-] COCC#N ZINC000001634208 95/33/69/342953369 QKPVEISEHYYHRH-UHFFFAOYSA-N 0 71.079 AC 0.156 0 Mild ref ACEARN COCC#N COc1ccc2[nH]c(=O)oc(=O)c2c1 ZINC000001635484 95/34/22/342953422 JFAFNQOODJCVGT-UHFFFAOYSA-N 0 193.158 AC 0.49 0 Anodyne ref ACAARN COc1ccc2[nH]c(=O)oc(=O)c2c1 CSc1ncc(C=O)c(N)n1 ZINC000001644850 31/66/74/168316674 FGONQMFYFJRAIG-UHFFFAOYSA-N 0 169.209 AC 0.593 0 Anodyne ref ACAARN CSc1ncc(C=O)c(N)n1 CCOC(=O)c1cnc(N)nc1 ZINC000001644962 37/35/29/167373529 GCGQBUJYXVSZBS-UHFFFAOYSA-N 0 167.168 AC 0.235 0 Anodyne ref ACAARN CCOC(=O)c1cnc(N)nc1 C[C@@]1(C(=O)O)CCCN1 ZINC000001655434 29/12/41/351291241 LWHHAVWYGIBIEU-LURJTMIESA-N 0 129.159 AC 0.213 0 Anodyne ref ACAARN C[C@@]1(C(=O)[O-])CCC[NH2+]1 in-vitro O=CCN1C(=O)c2ccccc2C1=O ZINC000001656314 39/65/32/169396532 LMRDBJZQDUVCQH-UHFFFAOYSA-N 0 189.17 AC 0.482 0 Mild ref ACEARN O=CCN1C(=O)c2ccccc2C1=O in-vitro O=S(=O)(O)c1cc(O)ccc1O ZINC000001663856 41/21/09/169412109 IKQCSJBQLWJEPU-UHFFFAOYSA-N -1 190.176 AC 0.344 0 Anodyne ref ACAARM O=S(=O)([O-])c1cc(O)ccc1O in-man O=C1COc2cc(O)ccc21 ZINC000001670006 37/90/95/169379095 GBDMODVZBPFQKI-UHFFFAOYSA-N -1 150.133 AC 0.967 1 Anodyne mid ACAAMM O=C1COc2cc([O-])ccc21 O=C1COc2cc(O)ccc21 ZINC000001670006 37/90/93/169379093 GBDMODVZBPFQKI-UHFFFAOYSA-N 0 150.133 AC 0.967 0 Anodyne ref ACAARN O=C1COc2cc(O)ccc21 O=C1Nc2ccc(F)cc2C1=O ZINC000001671161 39/04/65/169390465 GKODDAXOSGGARJ-UHFFFAOYSA-N -1 165.123 AC 0.96 3 Anodyne high ACAAHM O=C1[N-]c2ccc(F)cc2C1=O in-vitro O=C1Nc2ccc(F)cc2C1=O ZINC000001671161 39/04/63/169390463 GKODDAXOSGGARJ-UHFFFAOYSA-N 0 165.123 AC 0.96 0 Anodyne ref ACAARN O=C1Nc2ccc(F)cc2C1=O in-vitro O=C(O)C1CCC1 ZINC000001673440 33/66/44/169336644 TXWOGHSRPAYOML-UHFFFAOYSA-N -1 100.117 AC 0.871 0 Anodyne ref ACAARM O=C([O-])C1CCC1 CO/C=C/C(C)=O ZINC000001693783 07/36/50/168073650 VLLHEPHWWIDUSS-ONEGZZNKSA-N 0 100.117 AC 0.736 0 Mild ref ACEARN CO/C=C/C(C)=O CC#CC(=O)O ZINC000001702424 20/81/29/171208129 LUEHNHVFDCZTGL-UHFFFAOYSA-N -1 84.074 AC 0.094 0 Mild ref ACEARM CC#CC(=O)[O-] COc1ccc(N)c(C(=O)O)c1 ZINC000001715572 25/43/66/168254366 UMKSAURFQFUULT-UHFFFAOYSA-N -1 167.164 AC 0.976 0 Anodyne ref ACAARM COc1ccc(N)c(C(=O)[O-])c1 Nc1cc(C(=O)O)ccn1 ZINC000001716582 28/56/80/169285680 QMKZZQPPJRWDED-UHFFFAOYSA-N -1 138.126 AC 0.362 1 Anodyne mid ACAAMM Nc1cc(C(=O)[O-])ccn1 Nc1cc(C(=O)O)ccn1 ZINC000001716582 28/56/79/169285679 QMKZZQPPJRWDED-UHFFFAOYSA-N 0 138.126 AC 0.362 0 Anodyne ref ACAARN Nc1cc(C(=O)[O-])cc[nH+]1 Nc1nc(Cl)c(N)c(Cl)n1 ZINC000001720808 30/60/78/169306078 ZXWGHENZKVQKPX-UHFFFAOYSA-N 0 179.01 AC 0.948 0 Anodyne ref ACAARN Nc1nc(Cl)c(N)c(Cl)n1