PC-Compounds ::= { { id { id cid 1039108 }, 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, 59, 60, 61, 62, 63, 64, 65, 66 }, element { o, o, o, o, n, n, n, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 33, 35, 35, 36, 36, 37, 38, 38, 38 }, aid2 { 15, 28, 38, 34, 63, 34, 6, 9, 15, 12, 8, 14, 20, 13, 10, 11, 39, 12, 40, 41, 13, 14, 16, 18, 42, 17, 21, 22, 19, 43, 44, 24, 25, 23, 45, 46, 29, 30, 26, 47, 27, 48, 34, 49, 50, 31, 51, 32, 52, 28, 53, 28, 54, 35, 55, 36, 56, 33, 57, 33, 58, 59, 37, 60, 37, 61, 62, 64, 65, 66 }, order { double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 10, bottom 11, below 39, parity clockwise, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 69389, 10, -4 }, { 62579, 10, -4 }, { 111427, 10, -4 }, { 95604, 10, -4 }, { 67579, 10, -4 }, { 70669, 10, -4 }, { 46701, 10, -4 }, { 38611, 10, -4 }, { 57579, 10, -4 }, { 54489, 10, -4 }, { 51701, 10, -4 }, { 62579, 10, -4 }, { 41701, 10, -4 }, { 54791, 10, -4 }, { 73457, 10, -4 }, { 62579, 10, -4 }, { 83402, 10, -4 }, { 35823, 10, -4 }, { 87469, 10, -4 }, { 46701, 10, -4 }, { 71239, 10, -4 }, { 53918, 10, -4 }, { 97414, 10, -4 }, { 25878, 10, -4 }, { 3989, 10, -3 }, { 71239, 10, -4 }, { 53918, 10, -4 }, { 62579, 10, -4 }, { 55361, 10, -4 }, { 38041, 10, -4 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 24067, 10, -4 }, { 101482, 10, -4 }, { 55361, 10, -4 }, { 38041, 10, -4 }, { 46701, 10, -4 }, { 71239, 10, -4 }, { 61438, 10, -4 }, { 48825, 10, -4 }, { 51389, 10, -4 }, { 60688, 10, -4 }, { 89418, 10, -4 }, { 82969, 10, -4 }, { 81453, 10, -4 }, { 87902, 10, -4 }, { 76608, 10, -4 }, { 48549, 10, -4 }, { 10343, 10, -3 }, { 96982, 10, -4 }, { 23356, 10, -4 }, { 46056, 10, -4 }, { 76608, 10, -4 }, { 48549, 10, -4 }, { 6073, 10, -3 }, { 32671, 10, -4 }, { 13834, 10, -4 }, { 36534, 10, -4 }, { 20423, 10, -4 }, { 6073, 10, -3 }, { 32671, 10, -4 }, { 46701, 10, -4 }, { 113949, 10, -4 }, { 68139, 10, -4 }, { 76608, 10, -4 }, { 74339, 10, -4 } }, y { { 2068, 10, -3 }, { -51934, 10, -4 }, { -9862, 10, -4 }, { -16907, 10, -4 }, { 3455, 10, -4 }, { -6056, 10, -4 }, { 26934, 10, -4 }, { 21056, 10, -4 }, { 3455, 10, -4 }, { -6056, 10, -4 }, { 11545, 10, -4 }, { -11934, 10, -4 }, { 11545, 10, -4 }, { 21056, 10, -4 }, { 11545, 10, -4 }, { -21934, 10, -4 }, { 105, 10, -2 }, { 3455, 10, -4 }, { 1364, 10, -4 }, { 36934, 10, -4 }, { -26934, 10, -4 }, { -26934, 10, -4 }, { 319, 10, -4 }, { 45, 10, -2 }, { -5681, 10, -4 }, { -36934, 10, -4 }, { -36934, 10, -4 }, { -41934, 10, -4 }, { 41934, 10, -4 }, { 41934, 10, -4 }, { -359, 10, -3 }, { -13771, 10, -4 }, { -12725, 10, -4 }, { -8816, 10, -4 }, { 51934, 10, -4 }, { 51934, 10, -4 }, { 56934, 10, -4 }, { -56934, 10, -4 }, { 11029, 10, -4 }, { -3534, 10, -4 }, { -11425, 10, -4 }, { 22972, 10, -4 }, { 12, 10, -1 }, { 16685, 10, -4 }, { -136, 10, -4 }, { -4821, 10, -4 }, { -23834, 10, -4 }, { -23834, 10, -4 }, { 1819, 10, -4 }, { 6504, 10, -4 }, { 10164, 10, -4 }, { -6329, 10, -4 }, { -40034, 10, -4 }, { -40034, 10, -4 }, { 38834, 10, -4 }, { 38834, 10, -4 }, { -2942, 10, -4 }, { -19435, 10, -4 }, { -17741, 10, -4 }, { 55034, 10, -4 }, { 55034, 10, -4 }, { 63134, 10, -4 }, { -15526, 10, -4 }, { -62303, 10, -4 }, { -60034, 10, -4 }, { -51564, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 11, 11, 16, 16, 18, 18, 20, 20, 21, 22, 24, 25, 26, 27, 29, 30, 31, 32, 35, 36 }, aid2 { 8, 14, 13, 39, 13, 14, 21, 22, 24, 25, 29, 30, 26, 27, 31, 32, 28, 28, 35, 36, 33, 33, 37, 37 } } } } } }, 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 { 83, 10, 1 } }, { 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 6 }, { 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 1 }, { 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 9 }, { 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 '00000371E07BB8000000000000000000000000000001620000003060 C000000000000001D400001E00080800000C2CC19E063ECE92080600AA0335F75C00920C2031A2 001A98213E6C980C26F2C4F1DB84F42864CE11C8E80798D7E20E20000000000000004000000000 000000000000000000'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 "5-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-(4-methoxyphenyl)-3 ,4-dihydropyrazol-2-yl]-5-oxo-pentanoic 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 "5-[(3S)-3-(1,3-diphenyl-4-pyrazolyl)-5-(4-methoxyphenyl)-3 ,4-dihydropyrazol-2-yl]-5-oxopentanoic 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 "5-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-(4-methoxyph enyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic 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 "5-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-(4-methoxyphenyl)-3 ,4-dihydropyrazol-2-yl]-5-oxopentanoic 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 "5-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-(4-methoxyphenyl)-3 ,4-dihydropyrazol-2-yl]-5-oxidanylidene-pentanoic 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 "5-[(5S)-5-(1,3-diphenylpyrazol-4-yl)-3-(4-methoxyphenyl)-2 -pyrazolin-1-yl]-5-keto-valeric 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/C30H28N4O4/c1-38-24-17-15-21(16-18-24)26-19-27(34 (31-26)28(35)13-8-14-29(36)37)25-20-33(23-11-6-3-7-12-23)32-30(25)22-9-4-2-5-1 0-22/h2-7,9-12,15-18,20,27H,8,13-14,19H2,1H3,(H,36,37)/t27-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RRVDRGGMJTTZLJ-MHZLTWQESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 41, 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 "508.21105539" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H28N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "508.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C2=NN(C(C2)C3=CN(N=C3C4=CC=CC=C4)C5=CC=CC=C 5)C(=O)CCCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C2=NN([C@@H](C2)C3=CN(N=C3C4=CC=CC=C4)C5=CC =CC=C5)C(=O)CCCC(=O)O" }, { 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 { 97, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "508.21105539" } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }