CNC[C@H](O)c1cccc(O)c1 ZINC000000113355 01/30/31/168013031 SONNWYBIRXJNDC-VIFPVBQESA-N 1 167.208 AC 0.645 0 Anodyne ref ACAARO C[NH2+]C[C@H](O)c1cccc(O)c1 fda biogenic CNC[C@@H](O)c1cccc(O)c1 ZINC000000113359 00/76/49/168007649 SONNWYBIRXJNDC-SECBINFHSA-N 1 167.208 AC 0.645 0 Anodyne ref ACAARO C[NH2+]C[C@@H](O)c1cccc(O)c1 in-man biogenic CN(CCO)c1ccccn1 ZINC000000167422 93/09/13/342930913 MWGKOPUDDQZERY-UHFFFAOYSA-N 1 152.197 AC 0.51 2 Anodyne low ACAALO CN(CCO)c1cccc[nH+]1 CN(CCO)c1ccccn1 ZINC000000167422 93/09/11/342930911 MWGKOPUDDQZERY-UHFFFAOYSA-N 0 152.197 AC 0.51 0 Anodyne ref ACAARN CN(CCO)c1ccccn1 COCC(OC)OC ZINC000000388404 15/01/04/168150104 DYOZNCVZPFIXLU-UHFFFAOYSA-N 0 120.148 AC 0.252 0 Anodyne ref ACAARN COCC(OC)OC CN1CCC[C@@H]1CO ZINC000000391249 90/63/25/167906325 VCOJPHPOVDIRJK-ZCFIWIBFSA-N 1 115.176 AC 0.073 1 Anodyne mid ACAAMO C[N@H+]1CCC[C@@H]1CO CN1CCC[C@@H]1CO ZINC000000391249 90/63/22/167906322 VCOJPHPOVDIRJK-ZCFIWIBFSA-N 1 115.176 AC 0.073 0 Anodyne ref ACAARO C[N@@H+]1CCC[C@@H]1CO CC(C)(C)OC(=O)N1CC[C@@H](O)C1 ZINC000000403503 36/74/54/166367454 APCBTRDHCDOPNY-SSDOTTSWSA-N 0 187.239 AC 0.988 0 Anodyne ref ACAARN CC(C)(C)OC(=O)N1CC[C@@H](O)C1 in-vitro c1cnoc1 ZINC000001420779 28/55/01/351285501 CTAPFRYPJLPFDF-UHFFFAOYSA-N 0 69.063 AC 0.675 0 Anodyne ref ACAARN c1cnoc1 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 NNc1nccnc1Cl ZINC000001561153 23/99/92/169239992 PUUGNIKJWZNTBK-UHFFFAOYSA-N 0 144.565 AC 0.416 1 Anodyne mid ACAAMN NN=c1[nH]ccnc1Cl NNc1nccnc1Cl ZINC000001561153 23/99/91/169239991 PUUGNIKJWZNTBK-UHFFFAOYSA-N 0 144.565 AC 0.416 0 Anodyne ref ACAARN NNc1nccnc1Cl Nc1ccc(S(=O)(=O)O)cc1N ZINC000001593824 29/40/27/169294027 FKSRSWQTEJTBMI-UHFFFAOYSA-N -1 188.208 AC 0.098 0 Anodyne ref ACAARM Nc1ccc(S(=O)(=O)[O-])cc1N CN1CCCC[C@@H]1C(=O)O ZINC000001621096 95/25/31/342952531 BPSLZWSRHTULGU-ZCFIWIBFSA-N 0 143.186 AC 0.555 1 Anodyne mid ACAAMN C[N@H+]1CCCC[C@@H]1C(=O)[O-] in-vitro CN1CCCC[C@@H]1C(=O)O ZINC000001621096 95/25/30/342952530 BPSLZWSRHTULGU-ZCFIWIBFSA-N 0 143.186 AC 0.555 0 Anodyne ref ACAARN C[N@@H+]1CCCC[C@@H]1C(=O)[O-] in-vitro CC(=O)CCl ZINC000001661230 18/34/30/560183430 BULLHNJGPPOUOX-UHFFFAOYSA-N 0 92.525 AC 0.814 0 Reactive ref ACGARN CC(=O)CCl in-vitro OCCCCCCCO ZINC000001672871 29/28/82/351292882 SXCBDZAEHILGLM-UHFFFAOYSA-N 0 132.203 AC 0.921 0 Anodyne ref ACAARN OCCCCCCCO CCOC(=O)/C=C/N(C)C ZINC000001699053 32/17/22/167321722 MVUMJYQUKKUOHO-AATRIKPKSA-N 0 143.186 AC 0.625 0 Anodyne ref ACAARN CCOC(=O)/C=C/N(C)C C[C@@H](F)C(=O)O ZINC000001736841 35/54/63/168355463 ZVZPFTCEXIGSHM-UWTATZPHSA-N -1 92.069 AC 0.429 0 Anodyne ref ACAARM C[C@@H](F)C(=O)[O-] in-vitro C[C@H](F)C(=O)O ZINC000002035657 96/79/70/342967970 ZVZPFTCEXIGSHM-REOHCLBHSA-N -1 92.069 AC 0.429 0 Anodyne ref ACAARM C[C@H](F)C(=O)[O-] O=C(O)[C@@H]1CCCNC1 ZINC000002141051 34/72/81/169347281 XJLSEXAGTJCILF-RXMQYKEDSA-N 0 129.159 AC 0.071 0 Anodyne ref ACAARN O=C([O-])[C@@H]1CCC[NH2+]C1 in-vivo NC(=O)Nc1cccc(N)c1 ZINC000002243583 16/00/94/169160094 ZNXSFVXZQBETRJ-UHFFFAOYSA-N 0 151.169 AC 0.759 0 Anodyne ref ACAARN NC(=O)Nc1cccc(N)c1 C[C@H](CO)NC(=O)OC(C)(C)C ZINC000002560025 97/69/96/342976996 PDAFIZPRSXHMCO-ZCFIWIBFSA-N 0 175.228 AC 0.892 0 Anodyne ref ACAARN C[C@H](CO)NC(=O)OC(C)(C)C in-vitro Nc1ccc(C(=O)O)nc1 ZINC000002584046 29/10/79/169291079 WDJARUKOMOGTHA-UHFFFAOYSA-N -1 138.126 AC 0.362 0 Anodyne ref ACAARM Nc1ccc(C(=O)[O-])nc1 in-vitro NCc1ccc(C(N)=O)cc1 ZINC000003394334 22/21/67/169222167 JKIHDSIADUBKPU-UHFFFAOYSA-N 1 150.181 AC 0.244 0 Anodyne ref ACAARO NC(=O)c1ccc(C[NH3+])cc1 CC(C)[C@H]1COC(=O)N1 ZINC000004262265 98/99/20/342989920 YBUPWRYTXGAWJX-RXMQYKEDSA-N 0 129.159 AC 0.751 0 Anodyne ref ACAARN CC(C)[C@H]1COC(=O)N1 in-vitro Nc1cccnc1C=O ZINC000004352694 29/97/84/169299784 QNJCRBZVUFRESB-UHFFFAOYSA-N 0 122.127 AC 0.476 0 Anodyne ref ACAARN Nc1cccnc1C=O in-vitro O=C(O)[C@@H]1CN2CCC1CC2 ZINC000004860273 34/90/60/169349060 PUIHXLMMFNAYNW-SSDOTTSWSA-N 0 155.197 AC 0.413 0 Anodyne ref ACAARN O=C([O-])[C@@H]1C[NH+]2CCC1CC2 O=C(O)[C@H]1CN2CCC1CC2 ZINC000004860274 35/34/94/169353494 PUIHXLMMFNAYNW-ZETCQYMHSA-N 0 155.197 AC 0.413 0 Anodyne ref ACAARN O=C([O-])[C@H]1C[NH+]2CCC1CC2 CCOC(=O)c1cc(O)n(C)n1 ZINC000005374425 36/95/09/167369509 DGKFSQSYGNVCAA-UHFFFAOYSA-N -1 170.168 AC 0.302 0 Anodyne ref ACAARM CCOC(=O)c1cc(=O)n(C)[n-]1 in-vitro NC(=S)c1cccnc1 ZINC000005842709 16/77/16/169167716 XQWBMZWDJAZPPX-UHFFFAOYSA-N 0 138.195 AC 0.716 2 Anodyne low ACAALN NC(=S)c1cccnc1 N[C@H](Cc1ccccc1)[C@H](O)C(=O)O ZINC000006096602 26/82/03/169268203 LDSJMFGYNFIFRK-BDAKNGLRSA-N 0 195.218 AC 0.002 0 Anodyne ref ACAARN [NH3+][C@H](Cc1ccccc1)[C@H](O)C(=O)[O-] in-vitro N[C@H](CO)c1ccccc1 ZINC000006116207 26/74/44/169267444 IJXJGQCXFSSHNL-MRVPVSSYSA-N 0 137.182 AC 0.679 3 Anodyne high ACAAHN N[C@H](CO)c1ccccc1 in-vitro N[C@H](CO)c1ccccc1 ZINC000006116207 26/74/43/169267443 IJXJGQCXFSSHNL-MRVPVSSYSA-N 1 137.182 AC 0.679 0 Anodyne ref ACAARO [NH3+][C@H](CO)c1ccccc1 in-vitro O=C(O)C1=NN=C(c2ccccn2)C1 ZINC000006732083 33/62/81/169336281 VPRSLOWVCMJXHW-UHFFFAOYSA-N -1 189.174 AC 0.715 0 Anodyne ref ACAARM O=C([O-])c1cc(-c2ccccn2)[nH]n1 Cc1ccc(N)cn1 ZINC000008294948 01/83/11/343018311 UENBBJXGCWILBM-UHFFFAOYSA-N 1 108.144 AC 0.972 2 Anodyne low ACAALO Cc1ccc(N)c[nH+]1 Cc1ccc(N)cn1 ZINC000008294948 01/83/10/343018310 UENBBJXGCWILBM-UHFFFAOYSA-N 0 108.144 AC 0.972 0 Anodyne ref ACAARN Cc1ccc(N)cn1 COC(OC)c1ccncn1 ZINC000012505686 14/25/91/168142591 QZBWJPFALVAAPM-UHFFFAOYSA-N 0 154.169 AC 0.768 0 Anodyne ref ACAARN COC(OC)c1ccncn1 in-vitro CN(C)C(=O)/N=N/C(=O)N(C)C ZINC000013552228 02/81/54/171028154 VLSDXINSOMDCBK-BQYQJAHWSA-N 0 172.188 AC 0.802 0 Clean ref ACCARN CN(C)C(=O)/N=N/C(=O)N(C)C in-vivo NNCC(F)(F)F ZINC000019166968 23/66/71/169236671 OPMFFAOEPFATTG-UHFFFAOYSA-N 0 114.07 AC 0.012 0 Anodyne ref ACAARN NNCC(F)(F)F CC(C)[C@@](C)(N)C#N ZINC000019851482 06/26/91/343062691 CAOHBROWLMCZRP-LURJTMIESA-N 1 112.176 AC 0.883 1 Mild mid ACEAMO CC(C)[C@@](C)([NH3+])C#N CC(C)[C@@](C)(N)C#N ZINC000019851482 06/26/90/343062690 CAOHBROWLMCZRP-LURJTMIESA-N 0 112.176 AC 0.883 0 Mild ref ACEARN CC(C)[C@@](C)(N)C#N CC(C)[C@](C)(N)C#N ZINC000019851487 06/25/90/343062590 CAOHBROWLMCZRP-ZCFIWIBFSA-N 1 112.176 AC 0.883 1 Mild mid ACEAMO CC(C)[C@](C)([NH3+])C#N CC(C)[C@](C)(N)C#N ZINC000019851487 06/25/88/343062588 CAOHBROWLMCZRP-ZCFIWIBFSA-N 0 112.176 AC 0.883 0 Mild ref ACEARN CC(C)[C@](C)(N)C#N C1CCN([C@H]2CCNC2)C1 ZINC000020135934 09/18/65/166091865 HFZLSTDPRQSZCQ-QMMMGPOBSA-N 2 140.23 AC 0.444 1 Anodyne mid ACAAMP C1CC[NH+]([C@H]2CC[NH2+]C2)C1 C1CCN([C@H]2CCNC2)C1 ZINC000020135934 09/18/61/166091861 HFZLSTDPRQSZCQ-QMMMGPOBSA-N 1 140.23 AC 0.444 0 Anodyne ref ACAARO C1CCN([C@H]2CC[NH2+]C2)C1 COc1ccc(N)c(N)n1 ZINC000021298890 25/45/08/168254508 WEPOCTWSRWLQLL-UHFFFAOYSA-N 0 139.158 AC 0.255 0 Anodyne ref ACAARN COc1ccc(N)c(N)n1 COC(=O)c1ncc[nH]1 ZINC000022011174 13/80/87/168138087 JTAQRDQNFANUEK-UHFFFAOYSA-N -1 126.115 AC 0.196 3 Anodyne high ACAAHM COC(=O)c1ncc[n-]1 COC(=O)c1ncc[nH]1 ZINC000022011174 13/80/85/168138085 JTAQRDQNFANUEK-UHFFFAOYSA-N 0 126.115 AC 0.196 0 Anodyne ref ACAARN COC(=O)c1ncc[nH]1 O=C(O)c1[nH]nc2c1COCC2 ZINC000028948753 04/76/34/171047634 YICMXCDJSOOXSM-UHFFFAOYSA-N -1 168.152 AC 0.181 0 Anodyne ref ACAARM O=C([O-])c1n[nH]c2c1COCC2 CN1CCc2nc(C(=O)O)sc2C1 ZINC000032009645 09/71/31/343097131 URPHLHADYVVAIF-UHFFFAOYSA-N 0 198.247 AC 0.829 1 Anodyne mid ACAAMN C[N@H+]1CCc2nc(C(=O)[O-])sc2C1 CN1CCc2nc(C(=O)O)sc2C1 ZINC000032009645 09/71/30/343097130 URPHLHADYVVAIF-UHFFFAOYSA-N 0 198.247 AC 0.829 1 Anodyne mid ACAAMN C[N@@H+]1CCc2nc(C(=O)[O-])sc2C1 CN1CCc2nc(C(=O)O)sc2C1 ZINC000032009645 09/71/29/343097129 URPHLHADYVVAIF-UHFFFAOYSA-N -1 198.247 AC 0.829 0 Anodyne ref ACAARM CN1CCc2nc(C(=O)[O-])sc2C1 CCOC(=O)C1(O)CCCC1 ZINC000036377986 32/32/28/167323228 GINOXNRTFZITQJ-UHFFFAOYSA-N 0 158.197 AC 0.855 0 Anodyne ref ACAARN CCOC(=O)C1(O)CCCC1 COc1ccc(CO)nc1 ZINC000039051636 25/13/91/168251391 YSGIZFIQWAPBLG-UHFFFAOYSA-N 0 139.154 AC 0.583 0 Anodyne ref ACAARN COc1ccc(CO)nc1 Nc1ncc(F)cn1 ZINC000039053763 30/92/19/169309219 FUNBZJKZJGKXQB-UHFFFAOYSA-N 0 113.095 AC 0.198 0 Anodyne ref ACAARN Nc1ncc(F)cn1 NC(=O)c1nc(Cl)ccc1N ZINC000040450007 08/09/84/171080984 ZGGQDDSXBIALBC-UHFFFAOYSA-N 0 171.587 AC 0.416 0 Anodyne ref ACAARN NC(=O)c1nc(Cl)ccc1N CCOC(=O)[C@H](N)C(F)(F)F ZINC000043464572 35/94/23/167359423 CLPSWBHEWJZMBS-VKHMYHEASA-N 0 171.118 AC 0.439 0 Anodyne ref ACAARN CCOC(=O)[C@H](N)C(F)(F)F CCOC(=O)[C@@H](N)C(F)(F)F ZINC000043464573 34/90/60/167349060 CLPSWBHEWJZMBS-GSVOUGTGSA-N 0 171.118 AC 0.439 0 Anodyne ref ACAARN CCOC(=O)[C@@H](N)C(F)(F)F COC(=O)[C@@H]1CCCCN1 ZINC000053151194 11/07/61/168110761 CXQTTWVBUDFUNO-LURJTMIESA-N 1 143.186 AC 0.301 2 Anodyne low ACAALO COC(=O)[C@@H]1CCCC[NH2+]1 COC(=O)[C@@H]1CCCCN1 ZINC000053151194 11/07/56/168110756 CXQTTWVBUDFUNO-LURJTMIESA-N 0 143.186 AC 0.301 0 Anodyne ref ACAARN COC(=O)[C@@H]1CCCCN1 COC(=O)[C@H]1CCCCN1 ZINC000053151195 12/18/38/168121838 CXQTTWVBUDFUNO-ZCFIWIBFSA-N 1 143.186 AC 0.301 2 Anodyne low ACAALO COC(=O)[C@H]1CCCC[NH2+]1 COC(=O)[C@H]1CCCCN1 ZINC000053151195 12/18/34/168121834 CXQTTWVBUDFUNO-ZCFIWIBFSA-N 0 143.186 AC 0.301 0 Anodyne ref ACAARN COC(=O)[C@H]1CCCCN1 CCOC(=O)C#N ZINC000072399817 32/18/07/167321807 MSMGXWFHBSCQFB-UHFFFAOYSA-N 0 99.089 AC 0.073 0 Mild ref ACEARN CCOC(=O)C#N in-vitro COC(=O)c1ccnc(C=O)c1 ZINC000082046673 13/46/84/168134684 FLXVRBSKKVMMQQ-UHFFFAOYSA-N 0 165.148 AC 0.681 0 Anodyne ref ACAARN COC(=O)c1ccnc(C=O)c1 OCC1=CCCCO1 ZINC000095093153 66/88/38/351668838 LHSFBWKMYRCCQA-UHFFFAOYSA-N 0 114.144 AC 0.673 0 Anodyne ref ACAARN OCC1=CCCCO1 O=C1C=C2CNCC[C@H]2S1 ZINC000095093365 36/67/69/169366769 PYQVFGJHIWJNFS-ZCFIWIBFSA-N 1 155.222 AC 0.548 2 Mild low ACEALO O=C1C=C2C[NH2+]CC[C@H]2S1 in-vitro O=C1C=C2CNCC[C@H]2S1 ZINC000095093365 36/67/67/169366767 PYQVFGJHIWJNFS-ZCFIWIBFSA-N 1 155.222 AC 0.548 0 Mild ref ACEARO O=C1C=C2C[NH2+]CCC2S1 in-vitro O=C1C=C2CNCC[C@@H]2S1 ZINC000095093366 36/71/14/169367114 PYQVFGJHIWJNFS-LURJTMIESA-N 1 155.222 AC 0.548 2 Mild low ACEALO O=C1C=C2C[NH2+]CC[C@@H]2S1 in-vitro O=C1C=C2CNCC[C@@H]2S1 ZINC000095093366 36/71/11/169367111 PYQVFGJHIWJNFS-LURJTMIESA-N 1 155.222 AC 0.548 0 Mild ref ACEARO O=C1C=C2C[NH2+]CCC2S1 in-vitro