C[C@H](N[C@H](C)COc1ccccc1)[C@@H](O)c1ccc(O)cc1 ZINC000000000407 53/01/00/425530100 BMUKKTUHUDJSNZ-QWQRMKEZSA-N 1 301.386 DF 2.871 0 Anodyne ref DFAARO C[C@H]([NH2+][C@H](C)COc1ccccc1)[C@@H](O)c1ccc(O)cc1 world O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1 ZINC000000000655 75/62/85/283756285 FSVJFNAIGNNGKK-KRWDZBQOSA-N 0 312.413 DF 2.535 0 Anodyne ref DFAARN O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1 fda CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 ZINC000000001003 66/75/22/180667522 FEJKLNWAOXSSNR-UHFFFAOYSA-N 0 313.309 DF 2.79 0 Anodyne ref DFAARN CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1 world CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N ZINC000000001473 53/02/42/425530242 JUUFBMODXQKSTD-UHFFFAOYSA-N 0 304.325 DF 2.983 1 Anodyne mid DFAAMN CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N world CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N ZINC000000001473 53/02/37/425530237 JUUFBMODXQKSTD-UHFFFAOYSA-N 1 304.325 DF 2.983 0 Anodyne ref DFAARO CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)[nH+]c1N world 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 O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 ZINC000000002688 53/03/04/425530304 UKTAZPQNNNJVKR-AKJUYKBHSA-N 0 324.38 DF 2.519 0 Anodyne ref DFAARN O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12 fda COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 ZINC000000005191 53/05/16/425530516 OWYLAEYXIQKAOL-UHFFFAOYSA-N 0 307.39 DF 2.771 3 Anodyne high DFAAHN COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 world COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 ZINC000000005191 53/05/10/425530510 OWYLAEYXIQKAOL-UHFFFAOYSA-N 1 307.39 DF 2.771 0 Anodyne ref DFAARO COc1cc(OC)c(C(=O)CCC[NH+]2CCCC2)c(OC)c1 world Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1 ZINC000000006694 66/83/29/180668329 LNPDTQAFDNKSHK-UHFFFAOYSA-N 0 314.366 DF 2.964 0 Anodyne ref DFAARN Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1 investigational endogenous CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 ZINC000000007455 53/05/95/425530595 RZJQGNCSTQAWON-UHFFFAOYSA-N 0 314.362 DF 2.558 0 Anodyne ref DFAARN CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 investigational CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 ZINC000000025958 52/99/21/425529921 HMABYWSNWIZPAG-UHFFFAOYSA-N 1 323.371 DF 2.979 0 Anodyne ref DFAARO C[NH2+]Cc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 fda 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 O=C(N/N=C/c1ccc(O)c(O)c1)c1cc2ccccc2cc1O ZINC000000096084 17/73/06/560177306 SYNDQCRDGGCQRZ-VXLYETTFSA-N -1 322.32 DF 2.721 1 Reactive mid DFGAMM O=C(N/N=C/c1ccc(O)c(O)c1)c1cc2ccccc2cc1[O-] in-vitro O=C(N/N=C/c1ccc(O)c(O)c1)c1cc2ccccc2cc1O ZINC000000096084 17/73/03/560177303 SYNDQCRDGGCQRZ-VXLYETTFSA-N 0 322.32 DF 2.721 0 Reactive ref DFGARN O=C(N/N=C/c1ccc(O)c(O)c1)c1cc2ccccc2cc1O in-vitro Cc1ccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)cc1 ZINC000000103936 69/46/36/180694636 QUIIIYITNGOFEI-UHFFFAOYSA-N 0 316.357 DF 2.557 0 Anodyne ref DFAARN Cc1ccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)cc1 in-vitro O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@H]2C1 ZINC000000403566 55/87/04/425558704 FSVJFNAIGNNGKK-QGZVFWFLSA-N 0 312.413 DF 2.535 0 Anodyne ref DFAARN O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@H]2C1 fda O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O ZINC000000620751 57/15/71/425571571 RCEFMOGVOYEGJN-UHFFFAOYSA-N -1 311.297 DF 2.871 3 Bother high DFBAHM O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1[O-] in-vitro O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O ZINC000000620751 57/15/67/425571567 RCEFMOGVOYEGJN-UHFFFAOYSA-N 0 311.297 DF 2.871 0 Bother ref DFBARN O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O in-vitro COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O ZINC000000899915 57/29/94/425572994 OBBCRPUNCUPUOS-UHFFFAOYSA-N -2 300.266 DF 2.585 3 Anodyne high DFAAHL COc1c([O-])c2c(O)c(-c3ccc([O-])cc3)coc-2cc1=O in-man endogenous COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O ZINC000000899915 57/29/92/425572992 OBBCRPUNCUPUOS-UHFFFAOYSA-N 0 300.266 DF 2.585 1 Anodyne mid DFAAMN COc1c(O)c2c(O)c(-c3ccc(O)cc3)coc-2cc1=O in-man endogenous COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O ZINC000000899915 57/29/72/425572972 OBBCRPUNCUPUOS-UHFFFAOYSA-N -1 300.266 DF 2.585 0 Anodyne ref DFAARM COc1c([O-])c2c(O)c(-c3ccc(O)cc3)coc-2cc1=O in-man endogenous CC(=C/c1ccccc1)/C=C1\SC(=S)N(CC(=O)O)C1=O ZINC000000967122 57/27/91/425572791 CHNUOJQWGUIOLD-NQXFEYKRSA-N -1 319.407 DF 2.919 0 Clean ref DFCARM CC(=C/c1ccccc1)/C=C1\SC(=S)N(CC(=O)[O-])C1=O COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1 ZINC000001389027 57/99/56/425579956 BZBBTGCKPRSPGF-UHFFFAOYSA-N 0 309.321 DF 2.757 2 Anodyne low DFAALN COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1 in-vitro COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1 ZINC000001389027 57/99/49/425579949 BZBBTGCKPRSPGF-UHFFFAOYSA-N -1 309.321 DF 2.757 0 Anodyne ref DFAARM COc1ccc(Cn2cc(C(=O)[O-])c(=O)c3ccccc32)cc1 in-vitro O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 ZINC000001482913 58/11/24/425581124 WPGGHFDDFPHPOB-BBWFWOEESA-N -1 315.413 DF 2.969 0 Anodyne ref DFAARM O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 world CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1 ZINC000001533688 87/12/49/180871249 CHNUOJQWGUIOLD-NFZZJPOKSA-N -1 319.407 DF 2.919 0 Clean ref DFCARM CC(/C=C1\SC(=S)N(CC(=O)[O-])C1=O)=C\c1ccccc1 world C[C@@H](CN1c2ccccc2S(=O)(=O)c2ccccc21)N(C)C ZINC000001849517 44/73/88/134447388 FDXKCOBAFGSMDJ-ZDUSSCGKSA-N 0 316.426 DF 2.921 1 Anodyne mid DFAAMN C[C@@H](CN1c2ccccc2S(=O)(=O)c2ccccc21)N(C)C in-man C[C@@H](CN1c2ccccc2S(=O)(=O)c2ccccc21)N(C)C ZINC000001849517 44/73/84/134447384 FDXKCOBAFGSMDJ-ZDUSSCGKSA-N 1 316.426 DF 2.921 0 Anodyne ref DFAARO C[C@@H](CN1c2ccccc2S(=O)(=O)c2ccccc21)[NH+](C)C in-man C[C@H](CN1c2ccccc2S(=O)(=O)c2ccccc21)N(C)C ZINC000001849518 58/71/01/425587101 FDXKCOBAFGSMDJ-CYBMUJFWSA-N 0 316.426 DF 2.921 1 Anodyne mid DFAAMN C[C@H](CN1c2ccccc2S(=O)(=O)c2ccccc21)N(C)C in-man C[C@H](CN1c2ccccc2S(=O)(=O)c2ccccc21)N(C)C ZINC000001849518 58/70/92/425587092 FDXKCOBAFGSMDJ-CYBMUJFWSA-N 0 316.426 DF 2.921 0 Anodyne ref DFAARN C[C@H](CN1c2ccccc2S(=O)(=O)c2ccccc21)[NH+](C)C in-man CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N ZINC000002019492 58/83/37/425588337 CMHHMUWAYWTMGS-UHFFFAOYSA-N 0 308.422 DF 2.946 3 Anodyne high DFAAHN CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N world CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N ZINC000002019492 58/83/28/425588328 CMHHMUWAYWTMGS-UHFFFAOYSA-N 1 308.422 DF 2.946 0 Anodyne ref DFAARO CCCCOc1cc(C(=O)OCC[NH+](CC)CC)ccc1N world O=c1cc(N2CCNCC2)oc2c(-c3ccccc3)cccc12 ZINC000002507616 59/48/82/425594882 NGAGMBNBKCDCDJ-UHFFFAOYSA-N 0 306.365 DF 2.87 3 Anodyne high DFAAHN O=c1cc(N2CCNCC2)oc2c(-c3ccccc3)cccc12 in-vivo O=c1cc(N2CCNCC2)oc2c(-c3ccccc3)cccc12 ZINC000002507616 59/48/77/425594877 NGAGMBNBKCDCDJ-UHFFFAOYSA-N 1 306.365 DF 2.87 0 Anodyne ref DFAARO O=c1cc(N2CC[NH2+]CC2)oc2c(-c3ccccc3)cccc12 in-vivo N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1 ZINC000002557957 01/79/59/264017959 GSQOBTOAOGXIFL-LFIBNONCSA-N -1 322.364 DF 2.754 3 Reactive high DFGAHM N#C/C(=C\c1ccc([O-])c(O)c1)C(=O)NCCCc1ccccc1 aggregator in-vitro N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1 ZINC000002557957 01/79/56/264017956 GSQOBTOAOGXIFL-LFIBNONCSA-N 0 322.364 DF 2.754 0 Reactive ref DFGARN N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1 aggregator in-vitro C[C@H](COc1ccccc1)N[C@H](C)[C@H](O)c1ccc(O)cc1 ZINC000003201958 61/19/70/425611970 BMUKKTUHUDJSNZ-LBTNJELSSA-N 1 301.386 DF 2.871 0 Anodyne ref DFAARO C[C@H](COc1ccccc1)[NH2+][C@H](C)[C@H](O)c1ccc(O)cc1 world C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccccc1 ZINC000003429078 01/82/74/181018274 MWDVCHRYCKXEBY-LBPRGKRZSA-N 0 316.788 DF 2.947 0 Anodyne ref DFAARN C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccccc1 in-vitro CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1 ZINC000003791739 04/62/76/181046276 KTDZCOWXCWUPEO-UHFFFAOYSA-N 0 314.363 DF 2.678 1 Bother mid DFBAMN CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1 in-vivo CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1 ZINC000003791739 04/62/72/181046272 KTDZCOWXCWUPEO-UHFFFAOYSA-N -1 314.363 DF 2.678 0 Bother ref DFBARM CS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1OC1CCCCC1 in-vivo O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O ZINC000003812865 04/59/31/181045931 QQBDLJCYGRGAKP-FOCLMDBBSA-N -2 302.242 DF 2.91 0 Clean ref DFCARL O=C([O-])C1=CC(=NNc2ccc(O)c(C(=O)[O-])c2)C=CC1=O fda COc1c(C)c(C(=O)c2ccc(N)c(C(=O)O)c2)n2ccccc12 ZINC000003818388 04/68/70/181046870 SNMCWIDCSPHZRD-UHFFFAOYSA-N -1 324.336 DF 2.768 0 Anodyne ref DFAARM COc1c(C)c(C(=O)c2ccc(N)c(C(=O)[O-])c2)n2ccccc12 in-vitro CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1 ZINC000003819893 04/66/96/181046696 SEKJSSBJKFLZIT-UHFFFAOYSA-N 0 320.396 DF 2.508 3 Anodyne high DFAAHN CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1 in-vitro CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1 ZINC000003819893 04/66/95/181046695 SEKJSSBJKFLZIT-UHFFFAOYSA-N 1 320.396 DF 2.508 0 Anodyne ref DFAARO C[NH+](C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1 in-vitro COC(=O)/N=c1\[nH]c2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1 ZINC000003830847 04/76/19/181047619 CPEUVMUXAHMANV-UHFFFAOYSA-N 0 313.288 DF 2.533 0 Anodyne ref DFAARN COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1 world C[C@H](N[C@H](C)COc1ccccc1)[C@H](O)c1ccc(O)cc1 ZINC000003830970 04/80/21/181048021 BMUKKTUHUDJSNZ-GLJUWKHASA-N 1 301.386 DF 2.871 0 Anodyne ref DFAARO C[C@H]([NH2+][C@H](C)COc1ccccc1)[C@H](O)c1ccc(O)cc1 world CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1 ZINC000004617749 12/96/90/181129690 HYWYRSMBCFDLJT-UHFFFAOYSA-N 0 308.315 DF 2.759 2 Bother low DFBALN CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1 world CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1 ZINC000004617749 12/96/88/181129688 HYWYRSMBCFDLJT-UHFFFAOYSA-N -1 308.315 DF 2.759 0 Bother ref DFBARM CS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1Oc1ccccc1 world CC(/C=C/C(=O)NO)=C\[C@H](C)C(=O)c1ccc(N(C)C)cc1 ZINC000005579377 25/98/77/181259877 RTKIYFITIVXBLE-LEJRBOCMSA-N 0 302.374 DF 2.579 0 Mild ref DFEARN CC(/C=C/C(=O)NO)=C\[C@H](C)C(=O)c1ccc(N(C)C)cc1 in-vitro CCOC(=O)c1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2 ZINC000005644396 29/63/20/276296320 UFJGFNHRMPMALC-UHFFFAOYSA-N 0 319.316 DF 2.916 0 Anodyne ref DFAARN CCOC(=O)c1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2 in-vitro COc1cc(O)c2c(=O)cc(-c3ccc(O)c(OC)c3)oc2c1 ZINC000005732373 27/87/56/181278756 ROCUOVBWAWAQFD-UHFFFAOYSA-N 0 314.293 DF 2.888 1 Anodyne mid DFAAMN COc1cc(O)c2c(=O)cc(-c3ccc(O)c(OC)c3)oc2c1 in-vitro biogenic COc1cc(O)c2c(=O)cc(-c3ccc(O)c(OC)c3)oc2c1 ZINC000005732373 27/87/54/181278754 ROCUOVBWAWAQFD-UHFFFAOYSA-N -1 314.293 DF 2.888 1 Anodyne mid DFAAMM COc1cc([O-])c2c(=O)cc(-c3ccc(O)c(OC)c3)oc2c1 in-vitro biogenic COc1cc(O)c2c(=O)cc(-c3ccc(O)c(OC)c3)oc2c1 ZINC000005732373 27/87/53/181278753 ROCUOVBWAWAQFD-UHFFFAOYSA-N 0 314.293 DF 2.888 1 Anodyne mid DFAAMN COc1cc2oc(-c3ccc(O)c(OC)c3)cc([O-])c-2c(=O)c1 in-vitro biogenic COc1cc(O)c2c(=O)cc(-c3ccc(O)c(OC)c3)oc2c1 ZINC000005732373 27/87/51/181278751 ROCUOVBWAWAQFD-UHFFFAOYSA-N -1 314.293 DF 2.888 0 Anodyne ref DFAARM COc1cc2oc(-c3ccc(O)c(OC)c3)cc(O)c-2c(=O)c1 in-vitro biogenic 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 C[C@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1 ZINC000005886329 01/48/63/279014863 ZAWXOCUFQSQDJS-SECBINFHSA-N -1 306.317 DF 2.933 1 Clean mid DFCAMM C[C@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc([O-])c2C3=O)C1 C[C@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1 ZINC000005886329 01/48/62/279014862 ZAWXOCUFQSQDJS-SECBINFHSA-N 0 306.317 DF 2.933 0 Clean ref DFCARN C[C@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1 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 C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1 ZINC000006481654 02/61/37/280026137 ZAWXOCUFQSQDJS-VIFPVBQESA-N -1 306.317 DF 2.933 1 Clean mid DFCAMM C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc([O-])c2C3=O)C1 in-vitro C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1 ZINC000006481654 02/61/30/280026130 ZAWXOCUFQSQDJS-VIFPVBQESA-N 0 306.317 DF 2.933 0 Clean ref DFCARN C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1 in-vitro COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21 ZINC000006483512 00/41/23/295004123 XQDCKJKKMFWXGB-UHFFFAOYSA-N -2 314.249 DF 2.818 3 Clean high DFCAHL COc1cc([O-])c2c(c1)oc(=O)c1c3cc(O)c([O-])cc3oc21 biogenic in-vivo COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21 ZINC000006483512 00/41/22/295004122 XQDCKJKKMFWXGB-UHFFFAOYSA-N 0 314.249 DF 2.818 2 Clean low DFCALN COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21 biogenic in-vivo COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21 ZINC000006483512 00/41/19/295004119 XQDCKJKKMFWXGB-UHFFFAOYSA-N -1 314.249 DF 2.818 0 Clean ref DFCARM COc1cc([O-])c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21 biogenic in-vivo C[C@H](COc1ccccc1)N[C@H](C)[C@@H](O)c1ccc(O)cc1 ZINC000009302317 61/17/89/181611789 BMUKKTUHUDJSNZ-HBUWYVDXSA-N 1 301.386 DF 2.871 0 Anodyne ref DFAARO C[C@H](COc1ccccc1)[NH2+][C@H](C)[C@@H](O)c1ccc(O)cc1 world O=C(O)[C@@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 ZINC000011616579 70/94/65/425709465 WPGGHFDDFPHPOB-IXDOHACOSA-N -1 315.413 DF 2.969 0 Anodyne ref DFAARM O=C([O-])[C@@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 world O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@@H]2C1)Cc1ccccc1 ZINC000011616581 71/09/16/425710916 WPGGHFDDFPHPOB-ZACQAIPSSA-N -1 315.413 DF 2.969 0 Anodyne ref DFAARM O=C([O-])[C@H](CC(=O)N1C[C@H]2CCCC[C@@H]2C1)Cc1ccccc1 world CCCCCNC(=N)N/N=C\c1c[nH]c2ccc(OC)cc12 ZINC000011676968 71/04/44/425710444 IKBKZGMPCYNSLU-JAIQZWGSSA-N 0 301.394 DF 2.815 3 Mild high DFEAHN CCCCCNC(=N)NN=Cc1c[nH]c2ccc(OC)cc12 in-vitro CCCCCNC(=N)N/N=C\c1c[nH]c2ccc(OC)cc12 ZINC000011676968 71/04/40/425710440 IKBKZGMPCYNSLU-JAIQZWGSSA-N 1 301.394 DF 2.815 0 Mild ref DFEARO CCCCCNC(=[NH2+])NN=Cc1c[nH]c2ccc(OC)cc12 in-vitro CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1 ZINC000011726211 02/37/94/277023794 MWTBKTRZPHJQLH-UHFFFAOYSA-N 1 307.397 DF 2.779 1 Clean mid DFCAMO C[NH+]1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1 fda CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1 ZINC000011726211 02/37/91/277023791 MWTBKTRZPHJQLH-UHFFFAOYSA-N 0 307.397 DF 2.779 0 Clean ref DFCARN CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1 fda Cc1cc(/C=C2/SC(=S)NC2=O)c(C)n1-c1cccnc1 ZINC000013546840 75/44/61/425754461 YISGMOZSGOGYOU-NTUHNPAUSA-N -1 315.423 DF 2.978 1 Clean mid DFCAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1cccnc1 in-vitro Cc1cc(/C=C2/SC(=S)NC2=O)c(C)n1-c1cccnc1 ZINC000013546840 75/44/54/425754454 YISGMOZSGOGYOU-NTUHNPAUSA-N 0 315.423 DF 2.978 0 Clean ref DFCARN Cc1cc(C=C2SC(=S)NC2=O)c(C)n1-c1cccnc1 in-vitro Cn1cc(/C=C/C(=O)c2cccc(F)c2)cc1/C=C/C(=O)NO ZINC000013643576 14/34/52/527143452 QRDAPCMJAOQZSU-KQQUZDAGSA-N 0 314.316 DF 2.579 0 Mild ref DFEARN Cn1cc(/C=C/C(=O)c2cccc(F)c2)cc1/C=C/C(=O)NO in-vitro NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 ZINC000014960224 97/83/99/181978399 QHPKKGUGRGRSGA-UHFFFAOYSA-N 0 321.34 DF 2.768 0 Anodyne ref DFAARN NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1 in-vivo C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1 ZINC000017322920 08/34/10/182083410 QIHBWVVVRYYYRO-CYBMUJFWSA-N 0 321.38 DF 2.733 0 Anodyne ref DFABRN C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1 in-vitro C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1 ZINC000017322922 08/34/83/182083483 QIHBWVVVRYYYRO-ZDUSSCGKSA-N 0 321.38 DF 2.733 0 Anodyne ref DFAARN C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1 in-vitro Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1 ZINC000022116608 30/92/82/182309282 TVURRHSHRRELCG-ZDUSSCGKSA-N 0 305.761 DF 2.734 3 Clean high DFCAHN [O-]c1c(O)cc2c(c1Cl)CC[NH2+]C[C@H]2c1ccc(O)cc1 fda Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1 ZINC000022116608 30/92/81/182309281 TVURRHSHRRELCG-ZDUSSCGKSA-N 1 305.761 DF 2.734 0 Clean ref DFCARO Oc1ccc([C@@H]2C[NH2+]CCc3c2cc(O)c(O)c3Cl)cc1 fda Oc1ccc([C@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1 ZINC000022116612 79/75/68/425797568 TVURRHSHRRELCG-CYBMUJFWSA-N 0 305.761 DF 2.734 3 Clean high DFCAHN [O-]c1c(O)cc2c(c1Cl)CC[NH2+]C[C@@H]2c1ccc(O)cc1 fda Oc1ccc([C@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1 ZINC000022116612 79/75/62/425797562 TVURRHSHRRELCG-CYBMUJFWSA-N 1 305.761 DF 2.734 0 Clean ref DFCARO Oc1ccc([C@H]2C[NH2+]CCc3c2cc(O)c(O)c3Cl)cc1 fda CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@@H]2c1cccc(O)c1 ZINC000022309232 79/75/50/425797550 RUOOPLOUUAYNPY-CQSZACIVSA-N 0 302.399 DF 2.554 0 Mild ref DFEARN CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@@H]2c1cccc(O)c1 in-vitro CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@H]2c1cccc(O)c1 ZINC000022309237 79/59/77/425795977 RUOOPLOUUAYNPY-AWEZNQCLSA-N 0 302.399 DF 2.554 0 Mild ref DFEARN CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@H]2c1cccc(O)c1 in-vivo O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1 ZINC000025756875 80/86/70/425808670 RQHKZUBCUZVZEF-UHFFFAOYSA-N 1 317.429 DF 2.764 2 Anodyne low DFAALO O=C(OCC[NH+]1CCOCC1)C1(c2ccccc2)CCCCC1 investigational O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1 ZINC000025756875 80/86/64/425808664 RQHKZUBCUZVZEF-UHFFFAOYSA-N 0 317.429 DF 2.764 0 Anodyne ref DFAARN O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1 investigational NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1 ZINC000034892269 84/29/94/425842994 JESCETIFNOFKEU-SJORKVTESA-N 0 314.36 DF 2.683 3 Anodyne high DFAAHN NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1 investigational NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1 ZINC000034892269 84/29/93/425842993 JESCETIFNOFKEU-SJORKVTESA-N 1 314.36 DF 2.683 0 Anodyne ref DFAARO NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)[NH2+]1 investigational O=C(NCc1ccccc1)c1csc(Nc2ccncn2)n1 ZINC000041739029 21/85/45/183218545 DOBKQCZBPPCLEG-UHFFFAOYSA-N -1 311.37 DF 2.607 3 Anodyne high DFAAHM O=C(NCc1ccccc1)c1csc([N-]c2ccncn2)n1 in-vitro O=C(NCc1ccccc1)c1csc(Nc2ccncn2)n1 ZINC000041739029 21/85/43/183218543 DOBKQCZBPPCLEG-UHFFFAOYSA-N 0 311.37 DF 2.607 0 Anodyne ref DFAARN O=C(NCc1ccccc1)c1csc(Nc2ccncn2)n1 in-vitro NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12 ZINC000043206370 60/79/46/279607946 PCHKPVIQAHNQLW-CQSZACIVSA-N 1 320.396 DF 2.591 0 Anodyne ref DFAARO NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCC[NH2+]C4)cc3)nc12 fda NC(=O)c1cccc2nc(-c3ccc([C@H]4CCCN4)cc3F)[nH]c12 ZINC000049069484 87/84/22/425878422 AHIVQGOUBLVTCB-CQSZACIVSA-N 1 324.359 DF 2.892 1 Anodyne mid DFABMO NC(=O)c1cccc2nc(-c3ccc([C@H]4CCC[NH2+]4)cc3F)[nH]c12