PC-Compounds ::= { { id { id cid 5200879 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { f, f, f, f, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 29, 30 }, aid2 { 28, 28, 28, 29, 17, 24, 16, 17, 16, 18, 41, 22, 23, 48, 11, 12, 16, 31, 13, 17, 32, 14, 33, 34, 15, 35, 36, 15, 37, 38, 39, 40, 19, 42, 43, 20, 44, 45, 21, 22, 23, 25, 26, 27, 28, 46, 47, 29, 49, 50, 51, 52, 30, 53, 30, 54 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 16, below 31, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 13, bottom 17, below 32, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 13683, 10, -3 }, { 129107, 10, -4 }, { 124983, 10, -4 }, { 2, 10, 0 }, { 110582, 10, -4 }, { 87905, 10, -4 }, { 9769, 10, -3 }, { 71441, 10, -4 }, { 55443, 10, -4 }, { 84333, 10, -4 }, { 94118, 10, -4 }, { 77654, 10, -4 }, { 97225, 10, -4 }, { 80761, 10, -4 }, { 90546, 10, -4 }, { 81226, 10, -4 }, { 100796, 10, -4 }, { 68335, 10, -4 }, { 5855, 10, -3 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 11726, 10, -3 }, { 3732, 10, -3 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 127045, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 78266, 10, -4 }, { 92192, 10, -4 }, { 72185, 10, -4 }, { 73829, 10, -4 }, { 102694, 10, -4 }, { 10105, 10, -3 }, { 80556, 10, -4 }, { 74623, 10, -4 }, { 9581, 10, -3 }, { 88234, 10, -4 }, { 67301, 10, -4 }, { 6854, 10, -3 }, { 74473, 10, -4 }, { 58344, 10, -4 }, { 52411, 10, -4 }, { 111996, 10, -4 }, { 119573, 10, -4 }, { 57369, 10, -4 }, { 3732, 10, -3 }, { 71279, 10, -4 }, { 77479, 10, -4 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { 11171, 10, -4 }, { -676, 10, -4 }, { 18894, 10, -4 }, { -12879, 10, -4 }, { 1449, 10, -3 }, { 861, 10, -4 }, { 2923, 10, -4 }, { 6241, 10, -4 }, { -30926, 10, -4 }, { 17809, 10, -4 }, { 19871, 10, -4 }, { 25252, 10, -4 }, { 29376, 10, -4 }, { 34757, 10, -4 }, { 36819, 10, -4 }, { 8304, 10, -4 }, { 12428, 10, -4 }, { -3264, 10, -4 }, { -5326, 10, -4 }, { -14831, 10, -4 }, { -17879, 10, -4 }, { -22879, 10, -4 }, { -27879, 10, -4 }, { 7047, 10, -4 }, { -12879, 10, -4 }, { -22879, 10, -4 }, { -32879, 10, -4 }, { 9109, 10, -4 }, { -17879, 10, -4 }, { -27879, 10, -4 }, { 1653, 10, -3 }, { 13978, 10, -4 }, { 28172, 10, -4 }, { 20373, 10, -4 }, { 26456, 10, -4 }, { 34255, 10, -4 }, { 40954, 10, -4 }, { 3563, 10, -3 }, { 40096, 10, -4 }, { 42572, 10, -4 }, { 10856, 10, -4 }, { -946, 10, -3 }, { -4137, 10, -4 }, { 871, 10, -4 }, { -4453, 10, -4 }, { 3771, 10, -4 }, { 1295, 10, -4 }, { -36819, 10, -4 }, { -6679, 10, -4 }, { -29079, 10, -4 }, { -22879, 10, -4 }, { -16679, 10, -4 }, { -39079, 10, -4 }, { -30979, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 20, 20, 21, 21, 23, 25, 27, 29 }, aid2 { 22, 23, 16, 17, 21, 22, 23, 25, 27, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 616, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B31C00000000000000000000000000001600000003060 0000000000005801F000001F00100000000D08E19E1E32C8F2C99400A80325F25C008280202102 200899A13864980820F2C09191862008649600C8C807BFC8E08E80000000000200000000000000 240000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,2,2-trifluoroethyl 2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexanecarboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethylamino]-oxometh yl]-1-cyclohexanecarboxylic acid 2,2,2-trifluoroethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,2,2-trifluoroethyl 2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-car boxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,2,2-trifluoroethyl 2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,2,2-tris(fluoranyl)ethyl 2-[2-(5-fluoranyl-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxy late" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclo hexanecarboxylic acid 2,2,2-trifluoroethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H24F4N2O3/c1-12-14(17-10-13(22)6-7-18(17)27-12 )8-9-26-19(28)15-4-2-3-5-16(15)20(29)30-11-21(23,24)25/h6-7,10,15-16,27H,2-5,8 -9,11H2,1H3,(H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HQXIZVJDSDFGJE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.17230528" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H24F4N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C2=C(N1)C=CC(=C2)F)CCNC(=O)C3CCCCC3C(=O)OCC(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C2=C(N1)C=CC(=C2)F)CCNC(=O)C3CCCCC3C(=O)OCC(F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 712, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.17230528" } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }