COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 ZINC000000001758 53/03/41/425530341 HPNSFSBZBAHARI-RUDMXATFSA-N -1 320.341 DF 2.733 0 Anodyne ref DFAARM COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)[O-])C(=O)OC2 fda biogenic COc1ccc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O ZINC000000039091 53/17/27/425531727 AIONOLUJZLIMTK-CQSZACIVSA-N -1 302.282 DF 2.519 1 Anodyne mid DFAAMM COc1ccc([C@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1O in-man endogenous COc1ccc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O ZINC000000039091 53/17/25/425531725 AIONOLUJZLIMTK-CQSZACIVSA-N 0 302.282 DF 2.519 0 Anodyne ref DFAARN COc1ccc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O in-man endogenous COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O ZINC000000039092 53/16/94/425531694 AIONOLUJZLIMTK-AWEZNQCLSA-N -1 302.282 DF 2.519 1 Anodyne mid DFAAMM COc1ccc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1O world endogenous COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O ZINC000000039092 53/16/92/425531692 AIONOLUJZLIMTK-AWEZNQCLSA-N 0 302.282 DF 2.519 0 Anodyne ref DFAARN COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O world endogenous COC(=O)c1cc(Br)cc(Br)c1O ZINC000000043887 53/10/46/425531046 KISQISIKTRRMOX-UHFFFAOYSA-N -1 309.941 DF 2.704 1 Anodyne mid DFAAMM COC(=O)c1cc(Br)cc(Br)c1[O-] COC(=O)c1cc(Br)cc(Br)c1O ZINC000000043887 53/10/42/425531042 KISQISIKTRRMOX-UHFFFAOYSA-N 0 309.941 DF 2.704 0 Anodyne ref DFAARN COC(=O)c1cc(Br)cc(Br)c1O CN(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000000057605 53/34/25/425533425 ZHKQIADIIYMFOZ-UHFFFAOYSA-N -1 311.337 DF 2.952 0 Anodyne ref DFAARM CN(CC(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 O=C(Cc1ccc(Br)cc1)c1c(O)cc(O)cc1O ZINC000000058155 53/27/71/425532771 ZHFHYNNYPFXGEC-UHFFFAOYSA-N -1 323.142 DF 2.991 3 Anodyne high DFAAHM O=C(Cc1ccc(Br)cc1)c1c(O)cc([O-])cc1O O=C(Cc1ccc(Br)cc1)c1c(O)cc(O)cc1O ZINC000000058155 53/27/62/425532762 ZHFHYNNYPFXGEC-UHFFFAOYSA-N 0 323.142 DF 2.991 0 Anodyne ref DFAARN O=C(Cc1ccc(Br)cc1)c1c(O)cc(O)cc1O CCOC(=O)C1=C(C)NC(=O)C[C@H]1c1c(F)cccc1Cl ZINC000000110027 53/74/89/425537489 JPQUMIKONAGHIJ-SECBINFHSA-N 0 311.74 DF 2.92 0 Anodyne ref DFAARN CCOC(=O)C1=C(C)NC(=O)C[C@H]1c1c(F)cccc1Cl CCOC(=O)C1=C(C)NC(=O)C[C@@H]1c1c(F)cccc1Cl ZINC000000110031 66/89/69/285668969 JPQUMIKONAGHIJ-VIFPVBQESA-N 0 311.74 DF 2.92 0 Anodyne ref DFAARN CCOC(=O)C1=C(C)NC(=O)C[C@@H]1c1c(F)cccc1Cl COC(=O)c1cc(Br)c(O)c(Br)c1 ZINC000000135680 53/93/96/425539396 NVGJGYZKXBLIKY-UHFFFAOYSA-N 0 309.941 DF 2.704 2 Anodyne low DFAALN COC(=O)c1cc(Br)c(O)c(Br)c1 COC(=O)c1cc(Br)c(O)c(Br)c1 ZINC000000135680 53/93/92/425539392 NVGJGYZKXBLIKY-UHFFFAOYSA-N -1 309.941 DF 2.704 0 Anodyne ref DFAARM COC(=O)c1cc(Br)c([O-])c(Br)c1 CCOC(=O)Cc1ncccc1C(=O)Nc1ccc(F)cc1 ZINC000000167951 54/24/41/425542441 GEPVKHKUCHIVKA-UHFFFAOYSA-N 0 302.305 DF 2.579 0 Anodyne ref DFAARN CCOC(=O)Cc1ncccc1C(=O)Nc1ccc(F)cc1 COc1c(Br)cc(Br)cc1C(=O)O ZINC000000262346 88/31/60/294883160 GDGFGZWIQSUSAX-UHFFFAOYSA-N -1 309.941 DF 2.918 0 Anodyne ref DFAARM COc1c(Br)cc(Br)cc1C(=O)[O-] O=C(OCC1c2ccccc2-c2ccccc21)N1CCNCC1 ZINC000000388703 26/65/54/257266554 GZBLLBMXRTZBSX-UHFFFAOYSA-N 0 308.381 DF 2.841 1 Anodyne mid DFAAMN O=C(OCC1c2ccccc2-c2ccccc21)N1CCNCC1 O=C(OCC1c2ccccc2-c2ccccc21)N1CCNCC1 ZINC000000388703 26/65/53/257266553 GZBLLBMXRTZBSX-UHFFFAOYSA-N 1 308.381 DF 2.841 0 Anodyne ref DFAARO O=C(OCC1c2ccccc2-c2ccccc21)N1CC[NH2+]CC1 Cc1cc(=O)oc2cc(NC(=O)[C@@H](N)Cc3ccccc3)ccc12 ZINC000000391857 77/55/71/180775571 UNWTXWNBQNGDDS-INIZCTEOSA-N 0 322.364 DF 2.61 1 Anodyne mid DFAAMN Cc1cc(=O)oc2cc(NC(=O)[C@@H](N)Cc3ccccc3)ccc12 in-vitro Cc1cc(=O)oc2cc(NC(=O)[C@@H](N)Cc3ccccc3)ccc12 ZINC000000391857 77/55/66/180775566 UNWTXWNBQNGDDS-INIZCTEOSA-N 1 322.364 DF 2.61 0 Anodyne ref DFAARO Cc1cc(=O)oc2cc(NC(=O)[C@@H]([NH3+])Cc3ccccc3)ccc12 in-vitro COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O ZINC000000519621 56/64/55/425566455 SCZVLDHREVKTSH-UHFFFAOYSA-N -2 300.266 DF 2.585 3 Anodyne high DFAAHL COc1cc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)ccc1O in-man endogenous COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O ZINC000000519621 56/64/52/425566452 SCZVLDHREVKTSH-UHFFFAOYSA-N 0 300.266 DF 2.585 2 Anodyne low DFAALN COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O in-man endogenous COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O ZINC000000519621 56/64/48/425566448 SCZVLDHREVKTSH-UHFFFAOYSA-N 0 300.266 DF 2.585 2 Anodyne low DFAALN COc1cc(-c2cc(O)c3c(=O)cc(O)cc-3o2)ccc1O in-man endogenous COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O ZINC000000519621 56/64/42/425566442 SCZVLDHREVKTSH-UHFFFAOYSA-N -1 300.266 DF 2.585 0 Anodyne ref DFAARM COc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)ccc1O in-man endogenous COc1cc(C=O)c(Br)c(Br)c1O ZINC000000567161 57/00/23/425570023 WKLKGSHBXNPUDU-UHFFFAOYSA-N 0 309.941 DF 2.738 2 Anodyne low DFAALN COc1cc(C=O)c(Br)c(Br)c1O COc1cc(C=O)c(Br)c(Br)c1O ZINC000000567161 57/00/20/425570020 WKLKGSHBXNPUDU-UHFFFAOYSA-N -1 309.941 DF 2.738 0 Anodyne ref DFAARM COc1cc(C=O)c(Br)c(Br)c1[O-] COc1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O ZINC000000899370 57/31/80/425573180 FTODBIPDTXRIGS-CYBMUJFWSA-N -1 302.282 DF 2.519 1 Anodyne mid DFAAMM COc1cc([C@H]2CC(=O)c3c(O)cc([O-])cc3O2)ccc1O in-vitro biogenic COc1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O ZINC000000899370 57/31/68/425573168 FTODBIPDTXRIGS-CYBMUJFWSA-N 0 302.282 DF 2.519 0 Anodyne ref DFAARN COc1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O in-vitro biogenic COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)CC2=O ZINC000001081534 57/55/37/425575537 DSAJORLEPQBKDA-CQSZACIVSA-N -1 302.282 DF 2.519 3 Clean high DFCAHM COc1cc([O-])c2c(c1)O[C@@H](c1ccc(O)c(O)c1)CC2=O in-vitro biogenic COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)CC2=O ZINC000001081534 57/55/25/425575525 DSAJORLEPQBKDA-CQSZACIVSA-N 0 302.282 DF 2.519 0 Clean ref DFCARN COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)CC2=O in-vitro biogenic COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2=O ZINC000001081535 84/58/30/180845830 DSAJORLEPQBKDA-AWEZNQCLSA-N -1 302.282 DF 2.519 3 Clean high DFCAHM COc1cc([O-])c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2=O in-vitro biogenic COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2=O ZINC000001081535 84/58/28/180845828 DSAJORLEPQBKDA-AWEZNQCLSA-N 0 302.282 DF 2.519 0 Clean ref DFCARN COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2=O in-vitro biogenic C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O ZINC000001576229 87/44/02/180874402 QWXZOFZKSQXPDC-LLVKDONJSA-N -1 311.337 DF 2.998 0 Anodyne ref DFAARM C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O ZINC000001576243 58/37/54/425583754 NFVNYBJCJGKVQK-CYBMUJFWSA-N -1 304.346 DF 2.688 0 Anodyne ref DFAARM CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] C[C@@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O ZINC000001576312 58/38/86/425583886 CTXPLTPDOISPTE-YPMHNXCESA-N -1 309.362 DF 2.57 0 Anodyne ref DFAARM C[C@@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)[O-] C[C@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)O ZINC000001576313 58/34/35/425583435 CTXPLTPDOISPTE-WCQYABFASA-N -1 309.362 DF 2.57 0 Anodyne ref DFAARM C[C@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-] C[C@@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)O ZINC000001576314 20/77/53/296207753 CTXPLTPDOISPTE-DGCLKSJQSA-N -1 309.362 DF 2.57 0 Anodyne ref DFAARM C[C@@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-] CC(C)(C)OC(=O)N[C@@H](CSCc1ccccc1)C(=O)O ZINC000001640072 88/22/76/180882276 IFVORPLRHYROAA-LBPRGKRZSA-N -1 311.403 DF 2.898 0 Anodyne ref DFAARM CC(C)(C)OC(=O)N[C@@H](CSCc1ccccc1)C(=O)[O-] O=C(O)CCNC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002169812 59/08/36/425590836 LINBWYYLPWJQHE-UHFFFAOYSA-N -1 311.337 DF 3.0 0 Anodyne ref DFAARM O=C([O-])CCNC(=O)OCC1c2ccccc2-c2ccccc21 C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O ZINC000002384764 59/25/23/425592523 QWXZOFZKSQXPDC-NSHDSACASA-N -1 311.337 DF 2.998 0 Anodyne ref DFAARM C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] C=CCOc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1 ZINC000002386591 26/27/13/257262713 YIRRNENSHUFZBH-CQSZACIVSA-N -1 321.373 DF 2.772 0 Mild ref DFEARM C=CCOc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])cc1 CC(C)(C)OC(=O)N[C@H](CSCc1ccccc1)C(=O)O ZINC000002390934 59/21/14/425592114 IFVORPLRHYROAA-GFCCVEGCSA-N -1 311.403 DF 2.898 0 Anodyne ref DFAARM CC(C)(C)OC(=O)N[C@H](CSCc1ccccc1)C(=O)[O-] in-vitro O=C(O)Cc1cc(Br)cc(Br)c1F ZINC000002506858 08/82/38/304088238 GZOODBCAUYABJK-UHFFFAOYSA-N -1 311.932 DF 2.978 0 Anodyne ref DFABRM O=C([O-])Cc1cc(Br)cc(Br)c1F CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O ZINC000002539209 59/56/62/425595662 NFVNYBJCJGKVQK-ZDUSSCGKSA-N -1 304.346 DF 2.688 0 Anodyne ref DFAARM CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] CC(C)(C)OC(=O)N[C@H](CCOCc1ccccc1)C(=O)O ZINC000002562511 59/63/81/425596381 RFDXPGUBDAKLDM-CYBMUJFWSA-N -1 309.362 DF 2.571 0 Anodyne ref DFAARM CC(C)(C)OC(=O)N[C@H](CCOCc1ccccc1)C(=O)[O-] CC(C)(C)OC(=O)N[C@@H](CCOCc1ccccc1)C(=O)O ZINC000002562512 59/74/13/425597413 RFDXPGUBDAKLDM-ZDUSSCGKSA-N -1 309.362 DF 2.571 0 Anodyne ref DFAARM CC(C)(C)OC(=O)N[C@@H](CCOCc1ccccc1)C(=O)[O-] C=CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1 ZINC000002564711 93/57/34/180935734 YIRRNENSHUFZBH-AWEZNQCLSA-N -1 321.373 DF 2.772 0 Mild ref DFEARM C=CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])cc1 COc1c(Br)cc(C(=O)O)cc1Br ZINC000002566006 59/67/25/425596725 NAHPGFGVWWKSFU-UHFFFAOYSA-N -1 309.941 DF 2.918 0 Anodyne ref DFAARM COc1c(Br)cc(C(=O)[O-])cc1Br COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC ZINC000002566087 59/75/96/425597596 LTSJJOKAWSCMBC-UHFFFAOYSA-N 0 314.293 DF 2.888 2 Anodyne low DFAALN COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC ZINC000002566087 59/75/88/425597588 LTSJJOKAWSCMBC-UHFFFAOYSA-N -1 314.293 DF 2.888 0 Anodyne ref DFAARM COc1ccc(-c2oc3cc([O-])ccc3c(=O)c2O)cc1OC COc1ccc(CCC(=O)c2c(O)cc(OC)cc2O)cc1 ZINC000002566148 59/67/46/425596746 VVDZZNWYISOIDK-UHFFFAOYSA-N 0 302.326 DF 2.931 0 Anodyne ref DFABRN COc1ccc(CCC(=O)c2c(O)cc(OC)cc2O)cc1 COc1ccc(C(=O)c2cccc(OC)c2OC)cc1OC ZINC000002567993 59/71/91/425597191 ZZMLFJJROAGMSL-UHFFFAOYSA-N 0 302.326 DF 2.952 0 Anodyne ref DFAARN COc1ccc(C(=O)c2cccc(OC)c2OC)cc1OC CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O ZINC000002569505 59/72/64/425597264 CWPLICWOIFEQMR-JTQLQIEISA-N -1 319.279 DF 2.624 0 Anodyne ref DFAARM CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)[O-] CC(C)(C)OC(=O)N[C@H](Cc1cc(F)c(F)c(F)c1)C(=O)O ZINC000002569506 93/60/21/180936021 CWPLICWOIFEQMR-SNVBAGLBSA-N -1 319.279 DF 2.624 0 Anodyne ref DFAARM CC(C)(C)OC(=O)N[C@H](Cc1cc(F)c(F)c(F)c1)C(=O)[O-] O=C(O)CONC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002572682 59/73/58/425597358 XQLJEKGEUGUEJZ-UHFFFAOYSA-N -2 313.309 DF 2.541 3 Anodyne high DFAAHL O=C([O-])CO[N-]C(=O)OCC1c2ccccc2-c2ccccc21 O=C(O)CONC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002572682 59/73/54/425597354 XQLJEKGEUGUEJZ-UHFFFAOYSA-N -1 313.309 DF 2.541 0 Anodyne ref DFAARM O=C([O-])CONC(=O)OCC1c2ccccc2-c2ccccc21 COC(=O)CCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000003884350 05/25/10/181052510 ICGWUJJQMFOXOL-UHFFFAOYSA-N 0 306.24 DF 2.979 0 Bother ref DFBARN COC(=O)CCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O ZINC000004098322 07/25/04/181072504 FTODBIPDTXRIGS-ZDUSSCGKSA-N -1 302.282 DF 2.519 1 Anodyne mid DFAAMM COc1cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)ccc1O biogenic in-vivo COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O ZINC000004098322 07/25/01/181072501 FTODBIPDTXRIGS-ZDUSSCGKSA-N 0 302.282 DF 2.519 0 Anodyne ref DFAARN COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O biogenic in-vivo N/C(=N\O)c1ccc(Oc2ccc(F)cc2F)c([N+](=O)[O-])c1 ZINC000004289222 09/28/00/181092800 MTJYUYAVQKFBSO-UHFFFAOYSA-N -1 309.228 DF 2.76 1 Mild mid DFEAMM N/C(=N\[O-])c1ccc(Oc2ccc(F)cc2F)c([N+](=O)[O-])c1 N/C(=N\O)c1ccc(Oc2ccc(F)cc2F)c([N+](=O)[O-])c1 ZINC000004289222 09/27/99/181092799 MTJYUYAVQKFBSO-UHFFFAOYSA-N -1 309.228 DF 2.76 0 Mild ref DFEARM N/C(=N\O)c1ccc(Oc2ccc(F)cc2F)c([N+](=O)[O-])c1 Cc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O ZINC000004349582 10/11/53/181101153 RQJGBVDTAFXEIJ-UHFFFAOYSA-N -2 300.266 DF 2.591 3 Clean high DFCBHL Cc1c(-c2ccc(O)c(O)c2)oc2cc([O-])cc([O-])c2c1=O in-vitro Cc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O ZINC000004349582 10/11/50/181101150 RQJGBVDTAFXEIJ-UHFFFAOYSA-N 0 300.266 DF 2.591 2 Clean low DFCBLN Cc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O in-vitro Cc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O ZINC000004349582 10/11/48/181101148 RQJGBVDTAFXEIJ-UHFFFAOYSA-N 0 300.266 DF 2.591 2 Clean low DFCBLN Cc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(=O)c-2c1O in-vitro Cc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O ZINC000004349582 10/11/45/181101145 RQJGBVDTAFXEIJ-UHFFFAOYSA-N -1 300.266 DF 2.591 0 Clean ref DFCBRM Cc1c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c2c1=O in-vitro COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)ccc1O ZINC000005732763 27/82/93/181278293 WRFQRUBJBPLPAM-UHFFFAOYSA-N 0 300.266 DF 2.585 2 Anodyne low DFAALN COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)ccc1O in-vitro COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)ccc1O ZINC000005732763 27/82/90/181278290 WRFQRUBJBPLPAM-UHFFFAOYSA-N -1 300.266 DF 2.585 0 Anodyne ref DFAARM COc1cc(-c2oc3cc([O-])ccc3c(=O)c2O)ccc1O in-vitro COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O ZINC000005733652 27/89/14/181278914 MBNGWHIJMBWFHU-UHFFFAOYSA-N -2 300.266 DF 2.585 3 Anodyne high DFAAHL COc1ccc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)cc1O in-man endogenous COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O ZINC000005733652 27/89/13/181278913 MBNGWHIJMBWFHU-UHFFFAOYSA-N 0 300.266 DF 2.585 2 Anodyne low DFAALN COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O in-man endogenous COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O ZINC000005733652 27/89/11/181278911 MBNGWHIJMBWFHU-UHFFFAOYSA-N -2 300.266 DF 2.585 2 Anodyne low DFAALL COc1ccc(-c2cc(O)c3c(=O)cc(O)cc-3o2)cc1O in-man endogenous COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O ZINC000005733652 27/89/09/181278909 MBNGWHIJMBWFHU-UHFFFAOYSA-N 0 300.266 DF 2.585 0 Anodyne ref DFAARN COc1ccc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc1O in-man endogenous COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 ZINC000006411540 33/87/36/181338736 SQFSKOYWJBQGKQ-UHFFFAOYSA-N -2 300.266 DF 2.585 3 Anodyne high DFAAHL COc1ccc(-c2oc3cc([O-])cc([O-])c3c(=O)c2O)cc1 in-man endogenous COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 ZINC000006411540 33/87/33/181338733 SQFSKOYWJBQGKQ-UHFFFAOYSA-N 0 300.266 DF 2.585 2 Anodyne low DFAALN COc1ccc(-c2oc3cc(O)cc(=O)c-3c(O)c2O)cc1 in-man endogenous COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 ZINC000006411540 33/87/31/181338731 SQFSKOYWJBQGKQ-UHFFFAOYSA-N 0 300.266 DF 2.585 2 Anodyne low DFAALN COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 in-man endogenous COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 ZINC000006411540 33/87/28/181338728 SQFSKOYWJBQGKQ-UHFFFAOYSA-N -1 300.266 DF 2.585 0 Anodyne ref DFAARM COc1ccc(-c2oc3cc([O-])cc(O)c3c(=O)c2O)cc1 in-man endogenous CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O ZINC000008215849 66/25/66/425662566 GVVPGTZRZFNKDS-JXMROGBWSA-N -2 314.211 DF 2.905 1 Anodyne mid DFAAML CC(C)=CCC/C(C)=C/CO[P@@](=O)([O-])O[P@](=O)([O-])O in-man endogenous CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O ZINC000008215849 66/25/63/425662563 GVVPGTZRZFNKDS-JXMROGBWSA-N -2 314.211 DF 2.905 1 Anodyne mid DFAAML CC(C)=CCC/C(C)=C/CO[P@@](=O)([O-])O[P@@](=O)([O-])O in-man endogenous CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O ZINC000008215849 66/25/57/425662557 GVVPGTZRZFNKDS-JXMROGBWSA-N -3 314.211 DF 2.905 0 Anodyne ref DFAARL CC(C)=CCC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-] in-man endogenous CCOC(=O)c1c[nH]c2ccc(OC(F)(F)F)cc2c1=O ZINC000008648558 67/21/57/425672157 FLAKCZOPSFMNJL-UHFFFAOYSA-N 0 301.22 DF 2.603 0 Anodyne ref DFAARN CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1O Cc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O ZINC000014761164 77/45/94/425774594 VSHICDFQSGJNPK-UHFFFAOYSA-N 0 300.266 DF 2.591 1 Clean mid DFCBMN Cc1c(O)c2c(O)cc(-c3ccc(O)c(O)c3)oc-2cc1=O Cc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O ZINC000014761164 77/45/83/425774583 VSHICDFQSGJNPK-UHFFFAOYSA-N -1 300.266 DF 2.591 0 Clean ref DFCBRM Cc1c([O-])c2c(O)cc(-c3ccc(O)c(O)c3)oc-2cc1=O Cn1c(S)nnc1-c1cc2c(C(F)(F)F)nn(C)c2s1 ZINC000015923735 02/43/88/182024388 DGTHKCCCRANFBW-UHFFFAOYSA-N 0 319.337 DF 2.738 1 Anodyne mid DFAAMN Cn1c(S)nnc1-c1cc2c(C(F)(F)F)nn(C)c2s1 Cn1c(S)nnc1-c1cc2c(C(F)(F)F)nn(C)c2s1 ZINC000015923735 02/43/87/182024387 DGTHKCCCRANFBW-UHFFFAOYSA-N -1 319.337 DF 2.738 0 Anodyne ref DFAARM Cn1c([S-])nnc1-c1cc2c(C(F)(F)F)nn(C)c2s1 CCOC(=O)c1c[nH]c2c(OC(F)(F)F)cccc2c1=O ZINC000016158753 03/61/20/182036120 MVLDLMQMSHLPLH-UHFFFAOYSA-N 0 301.22 DF 2.603 0 Anodyne ref DFAARN CCOC(=O)c1cnc2c(OC(F)(F)F)cccc2c1O COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2C)ccc1O ZINC000048056979 87/29/91/425872991 JSXUEXXHGHIYCK-UHFFFAOYSA-N -2 314.293 DF 2.894 3 Anodyne high DFABHL COc1cc(-c2oc3cc([O-])cc([O-])c3c(=O)c2C)ccc1O COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2C)ccc1O ZINC000048056979 87/29/90/425872990 JSXUEXXHGHIYCK-UHFFFAOYSA-N 0 314.293 DF 2.894 2 Anodyne low DFABLN COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2C)ccc1O COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2C)ccc1O ZINC000048056979 87/29/89/425872989 JSXUEXXHGHIYCK-UHFFFAOYSA-N 0 314.293 DF 2.894 2 Anodyne low DFABLN COc1cc(-c2oc3cc(O)cc(=O)c-3c(O)c2C)ccc1O COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2C)ccc1O ZINC000048056979 87/29/88/425872988 JSXUEXXHGHIYCK-UHFFFAOYSA-N -1 314.293 DF 2.894 0 Anodyne ref DFABRM COc1cc(-c2oc3cc([O-])cc(O)c3c(=O)c2C)ccc1O C=CCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C ZINC000064219728 29/23/92/184292392 UAVFRDBRLABXHF-CQSZACIVSA-N 0 321.373 DF 2.557 0 Mild ref DFEBRN C=CCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C C=CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C ZINC000064219729 29/28/19/184292819 UAVFRDBRLABXHF-AWEZNQCLSA-N 0 321.373 DF 2.557 0 Mild ref DFEBRN C=CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C C[C@H]1C(C(=O)O)=NO[C@H]1Nc1ncc(C(F)(F)F)cc1Cl ZINC000064220226 29/32/46/184293246 CHXMPJORIWTSSV-AJAUBTJJSA-N -1 323.658 DF 2.599 0 Anodyne ref DFABRM C[C@H]1C(C(=O)[O-])=NO[C@H]1Nc1ncc(C(F)(F)F)cc1Cl C[C@@H]1C(C(=O)O)=NO[C@H]1Nc1ncc(C(F)(F)F)cc1Cl ZINC000064220227 29/32/31/184293231 CHXMPJORIWTSSV-ALFREKQPSA-N -1 323.658 DF 2.599 0 Anodyne ref DFABRM C[C@@H]1C(C(=O)[O-])=NO[C@H]1Nc1ncc(C(F)(F)F)cc1Cl C[C@H]1C(C(=O)O)=NO[C@@H]1Nc1ncc(C(F)(F)F)cc1Cl ZINC000064220228 29/32/66/184293266 CHXMPJORIWTSSV-IGJIYHIXSA-N -1 323.658 DF 2.599 0 Anodyne ref DFABRM C[C@H]1C(C(=O)[O-])=NO[C@@H]1Nc1ncc(C(F)(F)F)cc1Cl C[C@@H]1C(C(=O)O)=NO[C@@H]1Nc1ncc(C(F)(F)F)cc1Cl ZINC000064220229 29/30/82/184293082 CHXMPJORIWTSSV-MOFOKWOHSA-N -1 323.658 DF 2.599 0 Anodyne ref DFABRM C[C@@H]1C(C(=O)[O-])=NO[C@@H]1Nc1ncc(C(F)(F)F)cc1Cl COC(=O)c1ccc(OC(=O)COCc2ccccc2)cc1 ZINC000072575880 19/61/12/191196112 ZIJXAKXQCCJPJD-UHFFFAOYSA-N 0 300.31 DF 2.595 0 Anodyne ref DFABRN COC(=O)c1ccc(OC(=O)COCc2ccccc2)cc1 O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000100026680 55/97/15/256559715 SUORUQZBFOQDGX-UHFFFAOYSA-N 0 308.071 DF 2.91 2 Mild low DFEALN O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000100026680 55/97/13/256559713 SUORUQZBFOQDGX-UHFFFAOYSA-N -1 308.071 DF 2.91 0 Mild ref DFEARM O=C(C=C([O-])C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F COc1cc(O)c(C(=O)CC(=O)c2ccccc2)c(OC)c1 ZINC000100501178 48/28/54/426482854 RNHMENCCVPUKOB-UHFFFAOYSA-N -2 300.31 DF 2.865 3 Anodyne high DFAAHL COc1cc([O-])c(C(=O)C=C([O-])c2ccccc2)c(OC)c1 COc1cc(O)c(C(=O)CC(=O)c2ccccc2)c(OC)c1 ZINC000100501178 48/28/51/426482851 RNHMENCCVPUKOB-UHFFFAOYSA-N 0 300.31 DF 2.865 2 Anodyne low DFAALN COc1cc(O)c(C(=O)C=C(O)c2ccccc2)c(OC)c1 COc1cc(O)c(C(=O)CC(=O)c2ccccc2)c(OC)c1 ZINC000100501178 48/28/48/426482848 RNHMENCCVPUKOB-UHFFFAOYSA-N -1 300.31 DF 2.865 0 Anodyne ref DFAARM COc1cc(O)c(C(=O)C=C([O-])c2ccccc2)c(OC)c1