PC-Compounds ::= { { id { id cid 54580399 }, 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, 55, 56, 57, 58 }, element { f, o, o, o, o, n, c, c, c, c, c, c, c, 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, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 29, 22, 26, 34, 58, 34, 26, 28, 54, 8, 9, 11, 12, 14, 35, 36, 10, 15, 13, 16, 37, 38, 39, 40, 41, 42, 14, 17, 43, 18, 44, 19, 45, 20, 21, 19, 22, 46, 23, 47, 24, 48, 26, 25, 49, 25, 50, 27, 51, 52, 53, 29, 30, 31, 32, 55, 33, 56, 33, 57, 34 }, order { single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single } }, 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, 55, 56, 57, 58 }, conformers { { x { { 81359, 10, -4 }, { 63923, 10, -4 }, { 7268, 10, -3 }, { 124641, 10, -4 }, { 116038, 10, -4 }, { 81282, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 4626, 10, -3 }, { 4626, 10, -3 }, { 2866, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 63961, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 72641, 10, -4 }, { 2866, 10, -3 }, { 89961, 10, -4 }, { 9, 10, 0 }, { 98602, 10, -4 }, { 98679, 10, -4 }, { 107282, 10, -4 }, { 10732, 10, -3 }, { 116, 10, -1 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 18291, 10, -4 }, { 2056, 10, -3 }, { 2903, 10, -3 }, { 28291, 10, -4 }, { 3676, 10, -3 }, { 3903, 10, -3 }, { 14631, 10, -4 }, { 46188, 10, -4 }, { 46188, 10, -4 }, { 60678, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 81258, 10, -4 }, { 98578, 10, -4 }, { 98703, 10, -4 }, { 112639, 10, -4 }, { 130022, 10, -4 } }, y { { -5188, 10, -4 }, { -35121, 10, -4 }, { -10154, 10, -4 }, { -10355, 10, -4 }, { 4679, 10, -4 }, { -25188, 10, -4 }, { -24879, 10, -4 }, { -19879, 10, -4 }, { -19879, 10, -4 }, { -9879, 10, -4 }, { -3354, 10, -3 }, { -3354, 10, -3 }, { -4879, 10, -4 }, { -9879, 10, -4 }, { -25226, 10, -4 }, { -4533, 10, -4 }, { 5121, 10, -4 }, { -20087, 10, -4 }, { -9671, 10, -4 }, { 10121, 10, -4 }, { 10121, 10, -4 }, { -25121, 10, -4 }, { 20121, 10, -4 }, { 20121, 10, -4 }, { 25121, 10, -4 }, { -20154, 10, -4 }, { 35121, 10, -4 }, { -20221, 10, -4 }, { -10221, 10, -4 }, { -25254, 10, -4 }, { -5254, 10, -4 }, { -20288, 10, -4 }, { -10288, 10, -4 }, { -5321, 10, -4 }, { -18803, 10, -4 }, { -25705, 10, -4 }, { -3044, 10, -3 }, { -38909, 10, -4 }, { -3664, 10, -3 }, { -3664, 10, -3 }, { -38909, 10, -4 }, { -3044, 10, -3 }, { -6779, 10, -4 }, { -31426, 10, -4 }, { 1667, 10, -4 }, { -655, 10, -3 }, { 7021, 10, -4 }, { 7021, 10, -4 }, { 23221, 10, -4 }, { 23221, 10, -4 }, { 35121, 10, -4 }, { 41321, 10, -4 }, { 35121, 10, -4 }, { -31388, 10, -4 }, { -31454, 10, -4 }, { 945, 10, -4 }, { -23408, 10, -4 }, { -7275, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 15, 16, 17, 17, 18, 20, 21, 23, 24, 28, 28, 29, 30, 31, 32 }, aid2 { 10, 15, 16, 18, 19, 20, 21, 19, 23, 24, 25, 25, 29, 30, 31, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 828, 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 5 }, { 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 5 }, { 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 '00000371E07A39000000000000000000000000000000000000003060 C1000000000000815000001F00100800000E0C81980832C882C002008802A5D258008200002502 00088801806CC8082632C095B184710864D401C8D98798D9E39FC8000200001000009000040000 200000000000000000'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 "4-[[2-[8,8-dimethyl-5-(p-tolyl)-7H-naphthalen-2-yl]-2-oxo- acetyl]amino]-3-fluoro-benzoic acid" }, { 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 "4-[[2-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl] -1,2-dioxoethyl]amino]-3-fluorobenzoic acid" }, { 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 "4-[[2-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthale n-2-yl]-2-oxoacetyl]amino]-3-fluorobenzoic acid" }, { 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 "4-[[2-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl] -2-oxoacetyl]amino]-3-fluorobenzoic acid" }, { 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 "4-[[2-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl] -2-oxidanylidene-ethanoyl]amino]-3-fluoranyl-benzoic acid" }, { 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 "4-[[2-[8,8-dimethyl-5-(p-tolyl)-7H-naphthalen-2-yl]-2-keto -acetyl]amino]-3-fluoro-benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H24FNO4/c1-16-4-6-17(7-5-16)20-12-13-28(2,3)22 -14-18(8-10-21(20)22)25(31)26(32)30-24-11-9-19(27(33)34)15-23(24)29/h4-12,14-1 5H,13H2,1-3H3,(H,30,32)(H,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SLQBVZRZMZHTSE-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 { 58, 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 "457.16893641" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H24FNO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "457.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2=CCC(C3=C2C=CC(=C3)C(=O)C(=O)NC4=C(C=C(C=C 4)C(=O)O)F)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2=CCC(C3=C2C=CC(=C3)C(=O)C(=O)NC4=C(C=C(C=C 4)C(=O)O)F)(C)C" }, { 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 { 835, 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 "457.16893641" } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }