C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 ZINC000000537891 16/04/76/525160476 GSDSWSVVBLHKDQ-SNVBAGLBSA-N 0 361.373 FD 1.544 2 Anodyne low FDAALN C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23 fda C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 ZINC000000537891 16/04/56/525160456 GSDSWSVVBLHKDQ-SNVBAGLBSA-N -1 361.373 FD 1.544 0 Anodyne ref FDAARM C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23 fda CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1 ZINC000000538163 81/52/64/206815264 SNWQKAWITMVCQW-UHFFFAOYSA-N -2 362.363 FD 1.462 0 Anodyne ref FDAARL CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1 world C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 ZINC000000538273 74/62/94/524746294 GSDSWSVVBLHKDQ-JTQLQIEISA-N 0 361.373 FD 1.544 2 Anodyne low FDAALN C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23 fda C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 ZINC000000538273 74/62/74/524746274 GSDSWSVVBLHKDQ-JTQLQIEISA-N -1 361.373 FD 1.544 0 Anodyne ref FDAARM C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23 fda CCN1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC ZINC000000601255 21/66/89/518216689 NTJOBXMMWNYJFB-GFCCVEGCSA-N 1 369.487 FD 1.285 1 Anodyne mid FDAAMO CC[N@H+]1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC world CCN1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC ZINC000000601255 21/66/84/518216684 NTJOBXMMWNYJFB-GFCCVEGCSA-N 1 369.487 FD 1.285 1 Anodyne mid FDAAMO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC world CCN1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC ZINC000000601255 21/66/74/518216674 NTJOBXMMWNYJFB-GFCCVEGCSA-N 0 369.487 FD 1.285 0 Anodyne ref FDAARN CCN1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC world COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 ZINC000000641902 14/14/39/263141439 KVWWTCSJLGHLRM-UHFFFAOYSA-N 0 368.842 FD 1.969 0 Anodyne ref FDAARN COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 in-vitro CC[C@@H](C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000000851778 22/14/31/518221431 ZUTUWJYMCADJHD-GFCCVEGCSA-N 0 369.425 FD 1.586 0 Anodyne ref FDAARN CC[C@@H](C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 in-vitro CC[C@H](C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000000851779 28/08/77/210280877 ZUTUWJYMCADJHD-LBPRGKRZSA-N 0 369.425 FD 1.586 0 Anodyne ref FDAARN CC[C@H](C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 in-vitro CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000000898145 33/75/09/219337509 HEQDZPHDVAOBLN-UHFFFAOYSA-N 0 355.398 FD 1.196 0 Anodyne ref FDAARN CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 in-vivo O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O ZINC000000899870 22/37/58/518223758 DOUMFZQKYFQNTF-WUTVXBCWSA-N -1 360.318 FD 1.761 0 Clean ref FDCARM O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)[O-] in-man aggregator endogenous O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O ZINC000000901160 33/78/99/219337899 DOUMFZQKYFQNTF-GIZXNFQBSA-N -1 360.318 FD 1.761 0 Clean ref FDCARM O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-] aggregator in-vitro biogenic CC1(C)C[C@H]1C(=O)N/C(=C/CCCCSC[C@H](N)C(=O)O)C(=O)O ZINC000001529258 23/22/41/518232241 DHSUYTOATWAVLW-NYDONADRSA-N -1 358.46 FD 1.433 0 Anodyne ref FDAARM CC1(C)C[C@H]1C(=O)N/C(=C/CCCCSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] CC1(C)C[C@H]1C(=O)N/C(=C/CCCCSC[C@@H](N)C(=O)O)C(=O)O ZINC000001530663 39/21/25/209392125 DHSUYTOATWAVLW-GNAUDSRASA-N -1 358.46 FD 1.433 0 Anodyne ref FDAARM CC1(C)C[C@H]1C(=O)N/C(=C/CCCCSC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000001532343 23/31/62/518233162 SKVLYVHULOWXTD-UHFFFAOYSA-N -1 355.397 FD 1.747 2 Anodyne low FDAALM O=C([O-])CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 in-man O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000001532343 23/31/52/518233152 SKVLYVHULOWXTD-UHFFFAOYSA-N -2 355.397 FD 1.747 0 Anodyne ref FDAARL O=C([O-])CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 in-man Cc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)O)c(O)c2)cc1 ZINC000001621282 23/50/40/518235040 HWNUSGNZBAISFM-UHFFFAOYSA-N -1 365.363 FD 1.743 0 Mild ref FDEARM Cc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)[O-])c(O)c2)cc1 in-vitro CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC ZINC000001846088 02/11/19/204021119 NTJOBXMMWNYJFB-LBPRGKRZSA-N 1 369.487 FD 1.285 1 Anodyne mid FDAAMO CC[N@H+]1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC world CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC ZINC000001846088 02/11/15/204021115 NTJOBXMMWNYJFB-LBPRGKRZSA-N 1 369.487 FD 1.285 1 Anodyne mid FDAAMO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC world CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC ZINC000001846088 02/11/10/204021110 NTJOBXMMWNYJFB-LBPRGKRZSA-N 0 369.487 FD 1.285 0 Anodyne ref FDAARN CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC world COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O ZINC000001908550 23/72/55/518237255 OTSOOHRUMBRSHZ-UHFFFAOYSA-N 1 363.397 FD 1.344 0 Clean ref FDCARO COCCn1c2c([n+](Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O in-man CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC ZINC000003812867 28/02/43/518280243 IPVQLZZIHOAWMC-QXKUPLGCSA-N -1 368.474 FD 1.941 0 Anodyne ref FDAARM CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)OCC fda C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO ZINC000003833821 28/04/39/518280439 OIGNJSKKLXVSLS-VWUMJDOOSA-N 0 360.45 FD 1.558 0 Mild ref FDEARN C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO fda CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21 ZINC000003873156 38/56/73/132385673 ZEKZLJVOYLTDKK-SECBINFHSA-N -1 351.353 FD 1.796 3 Anodyne high FDAAHM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21 world CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21 ZINC000003873156 38/56/72/132385672 ZEKZLJVOYLTDKK-SECBINFHSA-N 0 351.353 FD 1.796 0 Anodyne ref FDAARN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21 world CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21 ZINC000003873157 38/57/38/132385738 ZEKZLJVOYLTDKK-VIFPVBQESA-N -1 351.353 FD 1.796 3 Anodyne high FDAAHM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21 world CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21 ZINC000003873157 38/57/37/132385737 ZEKZLJVOYLTDKK-VIFPVBQESA-N 0 351.353 FD 1.796 0 Anodyne ref FDAARN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@@H](C)C3)c(F)c21 world C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO ZINC000003875357 27/92/67/518279267 XOFYZVNMUHMLCC-ZPOLXVRWSA-N 0 358.434 FD 1.766 0 Mild ref FDEARN C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO fda C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000003875560 27/92/22/518279222 VHRSUDSXCMQTMA-PJHHCJLFSA-N 0 374.477 FD 1.804 0 Mild ref FDEARN C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 fda biogenic O=C(N[C@H](O)C(Cl)(Cl)Cl)N[C@H](O)C(Cl)(Cl)Cl ZINC000003875797 49/60/92/210496092 PPJXIHLNYDVTDI-JCYAYHJZSA-N 0 354.832 FD 1.663 0 Anodyne ref FDAARN O=C(N[C@H](O)C(Cl)(Cl)Cl)N[C@H](O)C(Cl)(Cl)Cl in-man endogenous O=C(N[C@@H](O)C(Cl)(Cl)Cl)N[C@@H](O)C(Cl)(Cl)Cl ZINC000003875798 28/04/16/518280416 PPJXIHLNYDVTDI-LWMBPPNESA-N 0 354.832 FD 1.663 0 Anodyne ref FDAARN O=C(N[C@@H](O)C(Cl)(Cl)Cl)N[C@@H](O)C(Cl)(Cl)Cl in-man endogenous C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O ZINC000003881797 28/01/74/518280174 BOJKULTULYSRAS-OTESTREVSA-N 0 350.455 FD 1.963 0 Mild ref FDEARN C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O investigational biogenic C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O ZINC000003881799 28/03/75/518280375 BOJKULTULYSRAS-NPWGMBKGSA-N 0 350.455 FD 1.963 0 Mild ref FDEARN C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O in-vitro biogenic CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1 ZINC000003979155 28/36/58/518283658 HAWSQZCWOQZXHI-FQEVSTJZSA-N 0 364.357 FD 1.785 0 Anodyne ref FDAARN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1 investigational biogenic C=C1CC[C@H]2[C@@](C)(CC[C@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O ZINC000004081946 28/48/36/518284836 BOJKULTULYSRAS-XGMRZYOMSA-N 0 350.455 FD 1.963 0 Mild ref FDEBRN C=C1CC[C@H]2[C@@](C)(CC[C@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O in-vitro C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO ZINC000004083557 00/00/55/207000055 MFYSYFVPBJMHGN-ZPOLXVRWSA-N 0 360.45 FD 1.99 0 Mild ref FDEARN C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO world endogenous CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O ZINC000004095696 28/67/85/518286785 DHSUYTOATWAVLW-WFVMDLQDSA-N -1 358.46 FD 1.433 0 Anodyne ref FDAARM CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] fda CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@@H](N)C(=O)O)C(=O)O ZINC000004097341 00/15/50/207001550 DHSUYTOATWAVLW-OYHMZJHOSA-N -1 358.46 FD 1.433 0 Anodyne ref FDAARM CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] in-vitro CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1 ZINC000004517652 30/37/59/518303759 HAWSQZCWOQZXHI-HXUWFJFHSA-N 0 364.357 FD 1.785 0 Anodyne ref FDAARN CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1 in-vitro C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO ZINC000004535851 30/34/52/518303452 MFYSYFVPBJMHGN-YKAMNDFBSA-N 0 360.45 FD 1.99 0 Anodyne ref FDAARN C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc([N+](=O)[O-])o3)C2=O)cc1 ZINC000005009986 32/55/82/518325582 ARGIPZKQJGFSGQ-LCYFTJDESA-N 0 371.305 FD 1.826 2 Clean low FDCALN CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc([N+](=O)[O-])o3)C2=O)cc1 in-vitro CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc([N+](=O)[O-])o3)C2=O)cc1 ZINC000005009986 32/55/72/518325572 ARGIPZKQJGFSGQ-LCYFTJDESA-N -1 371.305 FD 1.826 0 Clean ref FDCARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc([N+](=O)[O-])o3)C2=O)cc1 in-vitro C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO ZINC000005223485 33/67/18/518336718 XOFYZVNMUHMLCC-GGMGRWIBSA-N 0 358.434 FD 1.766 0 Anodyne ref FDAARN C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO ZINC000005273641 33/72/94/518337294 XOFYZVNMUHMLCC-YKAMNDFBSA-N 0 358.434 FD 1.766 0 Anodyne ref FDAARN C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO CCC[C@H](N[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC ZINC000005648561 35/12/61/518351261 IPVQLZZIHOAWMC-YXMSTPNBSA-N -1 368.474 FD 1.941 0 Anodyne ref FDAARM CCC[C@H](N[C@H](C)C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)OCC CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2O ZINC000008234271 85/44/34/219854434 DFBIRQPKNDILPW-CIVMWXNOSA-N 0 360.406 FD 1.103 0 Anodyne ref FDAARN CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2O investigational biogenic C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1\C(=O)OC[C@@H]1O ZINC000009213569 49/89/98/518498998 BOJKULTULYSRAS-XSRCTNLWSA-N 0 350.455 FD 1.963 0 Mild ref FDEARN C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1\C(=O)OC[C@@H]1O C=C1CC[C@H]2[C@@](C)(CC[C@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O ZINC000012870988 88/39/42/203883942 BOJKULTULYSRAS-UXDJZNFYSA-N 0 350.455 FD 1.963 0 Mild ref FDEBRN C=C1CC[C@H]2[C@@](C)(CC[C@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O in-vitro C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO ZINC000013540519 65/97/10/518659710 JYGXADMDTFJGBT-VWUMJDOOSA-N 0 362.466 FD 1.782 0 Mild ref FDEARN C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO fda aggregator CC1(C)C[C@@H]1C(=O)N/C(=C/CCCCSC[C@@H](N)C(=O)O)C(=O)O ZINC000013549848 07/31/74/220073174 DHSUYTOATWAVLW-ZOINEBSPSA-N -1 358.46 FD 1.433 0 Anodyne ref FDAARM CC1(C)C[C@@H]1C(=O)N/C(=C/CCCCSC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] CC1(C)C[C@H]1C(=O)N/C(=C\CCCCSC[C@@H](N)C(=O)O)C(=O)O ZINC000013549850 03/93/59/211039359 DHSUYTOATWAVLW-RXOUDOFYSA-N -1 358.46 FD 1.433 0 Anodyne ref FDAARM CC1(C)C[C@H]1C(=O)N/C(=C\CCCCSC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] in-vitro CC1(C)C[C@@H]1C(=O)N/C(=C/CCCCSC[C@H](N)C(=O)O)C(=O)O ZINC000013831255 06/13/23/211061323 DHSUYTOATWAVLW-HPTVMLIKSA-N -1 358.46 FD 1.433 0 Anodyne ref FDAARM CC1(C)C[C@@H]1C(=O)N/C(=C/CCCCSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] O=C(N[C@@H](O)C(Cl)(Cl)Cl)N[C@H](O)C(Cl)(Cl)Cl ZINC000018271950 22/89/01/220228901 PPJXIHLNYDVTDI-XIXRPRMCSA-N 0 354.832 FD 1.663 0 Anodyne ref FDAARN O=C(N[C@@H](O)C(Cl)(Cl)Cl)N[C@H](O)C(Cl)(Cl)Cl in-man endogenous CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 ZINC000019632927 28/02/85/220280285 RMHMFHUVIITRHF-UHFFFAOYSA-N 1 351.41 FD 1.559 1 Anodyne mid FDAAMO C[NH+]1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 world CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 ZINC000019632927 28/02/77/220280277 RMHMFHUVIITRHF-UHFFFAOYSA-N 0 351.41 FD 1.559 0 Anodyne ref FDAARN CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 world COc1ccc2c(c1OC)N=C(NC(=O)c1cccnc1)N1CCN=C21 ZINC000019862634 26/06/33/211260633 ZJAVHOMVDCMAMF-UHFFFAOYSA-N 0 351.366 FD 1.592 0 Anodyne ref FDAARN COc1ccc2c(c1OC)N=C(NC(=O)c1cccnc1)N1CCN=C21 in-vitro CC1(C)C[C@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O ZINC000026026012 50/16/71/220501671 DHSUYTOATWAVLW-MMURARSESA-N -1 358.46 FD 1.433 0 Anodyne ref FDAARM CC1(C)C[C@H]1C(=O)N/C(=C\CCCCSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO ZINC000036372420 62/09/28/519620928 JYGXADMDTFJGBT-KSKPGIFSSA-N 0 362.466 FD 1.782 0 Anodyne ref FDAARN C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO ZINC000036372421 62/16/64/519621664 JYGXADMDTFJGBT-LHXCVJCSSA-N 0 362.466 FD 1.782 0 Anodyne ref FDAARN C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO ZINC000036372454 62/13/91/519621391 MFYSYFVPBJMHGN-QOQYEHNVSA-N 0 360.45 FD 1.99 0 Anodyne ref FDAARN C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1C/C=C1\C(=O)OC[C@H]1O ZINC000036378005 18/62/31/210186231 BOJKULTULYSRAS-HZYILIGOSA-N 0 350.455 FD 1.963 0 Mild ref FDEARN C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1C/C=C1\C(=O)OC[C@H]1O in-vitro biogenic Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1 ZINC000043100956 10/16/24/205101624 XFALPSLJIHVRKE-GFCCVEGCSA-N 0 370.344 FD 1.396 0 Anodyne ref FDAARN Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1 in-man OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1 ZINC000043195316 30/25/75/208302575 PDMUGYOXRHVNMO-UHFFFAOYSA-N 0 372.392 FD 1.674 0 Anodyne ref FDAARN OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1 investigational CCC[C@H](N[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21)C(=O)OCC ZINC000044074925 92/23/81/521922381 IPVQLZZIHOAWMC-LJIZCISZSA-N -1 368.474 FD 1.941 0 Anodyne ref FDAARM CCC[C@H](N[C@H](C)C(=O)N1[C@H](C(=O)[O-])C[C@H]2CCCC[C@H]21)C(=O)OCC C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO ZINC000044964093 02/16/09/522021609 OIGNJSKKLXVSLS-UZSPEORTSA-N 0 360.45 FD 1.558 0 Anodyne ref FDAARN C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO in-vitro CCC[C@H](N[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21)C(=O)OCC ZINC000059532521 12/65/95/221126595 IPVQLZZIHOAWMC-OWYFMNJBSA-N -1 368.474 FD 1.941 0 Anodyne ref FDAARM CCC[C@H](N[C@H](C)C(=O)N1[C@H](C(=O)[O-])C[C@H]2CCCC[C@@H]21)C(=O)OCC CCC[C@H](N[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@H]21)C(=O)OCC ZINC000071756626 06/35/19/210063519 IPVQLZZIHOAWMC-CWVYHPPDSA-N -1 368.474 FD 1.941 0 Anodyne ref FDAARM CCC[C@H](N[C@H](C)C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@H]21)C(=O)OCC CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1 ZINC000073069247 66/00/23/521660023 XUZMWHLSFXCVMG-UHFFFAOYSA-N 0 371.426 FD 1.096 0 Mild ref FDEARN CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1 investigational C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO ZINC000078807641 65/35/67/523653567 OIGNJSKKLXVSLS-KSKPGIFSSA-N 0 360.45 FD 1.558 0 Mild ref FDEARN C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO in-vitro CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1 ZINC000084708455 32/45/20/524324520 RXRZPHQBTHQXSV-UHFFFAOYSA-N 0 364.406 FD 1.589 0 Anodyne ref FDAARN CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1 in-vitro C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO ZINC000090716765 61/26/51/524612651 JYGXADMDTFJGBT-UZSPEORTSA-N 0 362.466 FD 1.782 0 Mild ref FDEARN C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO Cn1nnc(-c2ccc(-c3ccc(N4C[C@@H](CO)OC4=O)cc3F)cn2)n1 ZINC000095642810 10/68/82/525106882 XFALPSLJIHVRKE-LBPRGKRZSA-N 0 370.344 FD 1.396 0 Anodyne ref FDAARN Cn1nnc(-c2ccc(-c3ccc(N4C[C@@H](CO)OC4=O)cc3F)cn2)n1 Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C ZINC000095644685 21/59/16/132215916 QYBGBLQCOOISAR-UHFFFAOYSA-N 0 354.418 FD 1.591 0 Anodyne ref FDAARN Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C investigational O=C(O)CNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O ZINC000100073972 20/99/26/525209926 CAOSCCRYLYQBES-UHFFFAOYSA-N -2 352.346 FD 1.57 0 Anodyne ref FDAARL O=C([O-])CNC(=O)c1c([O-])c2ccccc2n(Cc2ccccc2)c1=O in-vitro O=C1Nc2cc(Br)ccc2/C1=C1\N=c2ccccc2=C1NO ZINC000100493712 27/97/52/205279752 WNWSUJQVZJJGLF-FYWRMAATSA-N 0 356.179 FD 1.533 0 Anodyne ref FDAARN O=NC1C(=C2C(=O)Nc3cc(Br)ccc32)Nc2ccccc21 in-vitro COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc32)c1C ZINC000103248024 24/98/65/209249865 VDRYGTNDKXIPSK-UHFFFAOYSA-N 0 355.398 FD 1.222 0 Anodyne ref FDAARN COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc32)c1C C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1C/C=C1\C(=O)OC[C@@H]1O ZINC000107621892 18/32/10/210183210 BOJKULTULYSRAS-MTDCVHSQSA-N 0 350.455 FD 1.963 0 Mild ref FDEARN C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1C/C=C1\C(=O)OC[C@@H]1O in-vitro biogenic Cc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(N(C)C)c3C)c2c1 ZINC000169353747 62/42/30/525624230 BLNAAWXUNQHVNT-UHFFFAOYSA-N 0 368.441 FD 1.28 0 Anodyne ref FDAARN Cc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(N(C)C)c3C)c2c1 in-vitro C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1\C(=O)OC[C@H]1O ZINC000226290029 56/49/88/537564988 BOJKULTULYSRAS-VILIZSDZSA-N 0 350.455 FD 1.963 0 Mild ref FDEARN C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1\C(=O)OC[C@H]1O C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO ZINC000238856892 34/19/30/525341930 XOFYZVNMUHMLCC-VSAURAEQSA-N 0 358.434 FD 1.766 0 Mild ref FDEARN C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO ZINC000239159516 34/15/26/525341526 MFYSYFVPBJMHGN-VSAURAEQSA-N 0 360.45 FD 1.99 0 Mild ref FDEARN C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO ZINC000239173628 35/62/40/525356240 OIGNJSKKLXVSLS-UHGZNKHPSA-N 0 360.45 FD 1.558 0 Mild ref FDEARN C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO in-vitro C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO ZINC000253497629 34/18/10/525341810 MFYSYFVPBJMHGN-GGMGRWIBSA-N 0 360.45 FD 1.99 0 Mild ref FDEARN C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO ZINC000253498260 91/64/87/525916487 OIGNJSKKLXVSLS-LHXCVJCSSA-N 0 360.45 FD 1.558 0 Mild ref FDEARN C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO in-vitro C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO ZINC000253498986 90/94/16/525909416 XOFYZVNMUHMLCC-QOQYEHNVSA-N 0 358.434 FD 1.766 0 Mild ref FDEARN C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO C[C@H]1C[C@@H]2[C@H]3CC[C@@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000254625058 86/52/22/524865222 VHRSUDSXCMQTMA-BFACJWNDSA-N 0 374.477 FD 1.804 0 Mild ref FDEARN C[C@H]1C[C@@H]2[C@H]3CC[C@@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)C=CC(=O)C=C12 C[C@H]1C[C@@H]2[C@H]3CC[C@@](O)(C(=O)CO)[C@@]3(C)C[C@@H](O)[C@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000254625061 86/42/73/524864273 VHRSUDSXCMQTMA-GBHPWSCESA-N 0 374.477 FD 1.804 0 Mild ref FDEARN C[C@H]1C[C@@H]2[C@H]3CC[C@@](O)(C(=O)CO)[C@@]3(C)C[C@@H](O)[C@H]2[C@@]2(C)C=CC(=O)C=C12 C[C@H]1C[C@H]2[C@@H]([C@@H](O)C[C@]3(C)[C@@H]2CC[C@@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12 ZINC000254625063 86/46/48/524864648 VHRSUDSXCMQTMA-LPPDGGRDSA-N 0 374.477 FD 1.804 0 Mild ref FDEARN C[C@H]1C[C@H]2[C@@H]([C@@H](O)C[C@]3(C)[C@@H]2CC[C@@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12 C[C@H]1C[C@H]2[C@@H]([C@H](O)C[C@]3(C)[C@@H]2CC[C@@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12 ZINC000254625065 86/48/52/524864852 VHRSUDSXCMQTMA-VVXVTZQWSA-N 0 374.477 FD 1.804 0 Mild ref FDEARN C[C@H]1C[C@H]2[C@@H]([C@H](O)C[C@]3(C)[C@@H]2CC[C@@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12 CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1 ZINC000584904957 32/00/41/571320041 DYIRSNMPIZZNBK-UHFFFAOYSA-N 0 369.406 FD 2.4 0 Anodyne ref FDAARN CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1 in-vitro