PC-Compounds ::= { { id { id cid 54725343 }, 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 { o, 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, 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, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 11, 55, 12, 56, 13, 14, 13, 18, 24, 14, 19, 25, 8, 9, 10, 35, 11, 13, 12, 14, 17, 20, 15, 16, 18, 22, 19, 23, 21, 28, 26, 27, 29, 36, 30, 37, 31, 38, 32, 39, 40, 41, 42, 43, 44, 45, 33, 46, 34, 47, 48, 49, 50, 30, 51, 52, 33, 53, 34, 54, 57, 58 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 { { 80257, 10, -4 }, { 4666, 10, -3 }, { 70822, 10, -4 }, { 63981, 10, -4 }, { 87097, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 73829, 10, -4 }, { 55321, 10, -4 }, { 62244, 10, -4 }, { 80257, 10, -4 }, { 4666, 10, -3 }, { 77249, 10, -4 }, { 55321, 10, -4 }, { 90105, 10, -4 }, { 38, 10, -1 }, { 69905, 10, -4 }, { 93525, 10, -4 }, { 38, 10, -1 }, { 52847, 10, -4 }, { 68168, 10, -4 }, { 96676, 10, -4 }, { 29061, 10, -4 }, { 90517, 10, -4 }, { 4666, 10, -3 }, { 103754, 10, -4 }, { 29061, 10, -4 }, { 71641, 10, -4 }, { 51111, 10, -4 }, { 58771, 10, -4 }, { 106948, 10, -4 }, { 2, 10, 0 }, { 110511, 10, -4 }, { 2, 10, 0 }, { 65058, 10, -4 }, { 48098, 10, -4 }, { 72918, 10, -4 }, { 94489, 10, -4 }, { 29132, 10, -4 }, { 84691, 10, -4 }, { 92638, 10, -4 }, { 96344, 10, -4 }, { 4046, 10, -3 }, { 4666, 10, -3 }, { 5286, 10, -3 }, { 105807, 10, -4 }, { 29132, 10, -4 }, { 65536, 10, -4 }, { 72718, 10, -4 }, { 77747, 10, -4 }, { 45285, 10, -4 }, { 57695, 10, -4 }, { 110915, 10, -4 }, { 14643, 10, -4 }, { 85626, 10, -4 }, { 41291, 10, -4 }, { 116612, 10, -4 }, { 14643, 10, -4 } }, y { { 16152, 10, -4 }, { 10228, 10, -4 }, { -18566, 10, -4 }, { -19772, 10, -4 }, { -12642, 10, -4 }, { -19772, 10, -4 }, { 228, 10, -4 }, { -1509, 10, -4 }, { -4772, 10, -4 }, { 10076, 10, -4 }, { 6152, 10, -4 }, { 228, 10, -4 }, { -10905, 10, -4 }, { -14772, 10, -4 }, { 4415, 10, -4 }, { -4772, 10, -4 }, { 16504, 10, -4 }, { -4982, 10, -4 }, { -14772, 10, -4 }, { 13496, 10, -4 }, { 26352, 10, -4 }, { 12497, 10, -4 }, { 574, 10, -4 }, { -22039, 10, -4 }, { -29772, 10, -4 }, { -6948, 10, -4 }, { -20119, 10, -4 }, { 6656, 10, -4 }, { 23344, 10, -4 }, { 29772, 10, -4 }, { 10767, 10, -4 }, { -4564, 10, -4 }, { 979, 10, -4 }, { -1498, 10, -3 }, { -5878, 10, -4 }, { 9511, 10, -4 }, { 30337, 10, -4 }, { 18298, 10, -4 }, { 6774, 10, -4 }, { -2416, 10, -3 }, { -27865, 10, -4 }, { -19918, 10, -4 }, { -29772, 10, -4 }, { -35972, 10, -4 }, { -29772, 10, -4 }, { -12798, 10, -4 }, { -26318, 10, -4 }, { 5579, 10, -4 }, { 55, 10, -3 }, { 7732, 10, -4 }, { 25465, 10, -4 }, { 35878, 10, -4 }, { 15532, 10, -4 }, { -1443, 10, -4 }, { 19252, 10, -4 }, { 13328, 10, -4 }, { -121, 10, -4 }, { -18101, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 8, 8, 9, 9, 10, 10, 11, 12, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 23, 26, 27, 29, 31, 32 }, aid2 { 13, 18, 14, 19, 11, 13, 12, 14, 17, 20, 15, 16, 18, 22, 19, 23, 21, 26, 27, 29, 30, 31, 32, 33, 34, 30, 33, 34 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 846, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B38000000000000000000000000000000000000003060 C1020000000000815000001E00000800000D0C81980432C0830002008802255250008200002122 00088801086CC8082632C0919184700866C601C8D90798CBE08E80000000001200000000000000 240000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hydroxy-3-[(4-hydroxy-1-methyl-2-oxo-3-quinolyl)-(o-toly l)methyl]-1-methyl-quinolin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hydroxy-3-[(4-hydroxy-1-methyl-2-oxo-3-quinolinyl)-(2-me thylphenyl)methyl]-1-methyl-2-quinolinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hydroxy-3-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(2-me thylphenyl)methyl]-1-methylquinolin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hydroxy-3-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(2-me thylphenyl)methyl]-1-methylquinolin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-methyl-3-[(1-methyl-4-oxidanyl-2-oxidanylidene-quinolin- 3-yl)-(2-methylphenyl)methyl]-4-oxidanyl-quinolin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hydroxy-3-[(4-hydroxy-2-keto-1-methyl-3-quinolyl)-(o-tol yl)methyl]-1-methyl-carbostyril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C28H24N2O4/c1-16-10-4-5-11-17(16)22(23-25(31)18-1 2-6-8-14-20(18)29(2)27(23)33)24-26(32)19-13-7-9-15-21(19)30(3)28(24)34/h4-15,2 2,31-32H,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HNANCNBUYVYGHG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 36, 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 "452.17360725" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C28H24N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=CC=C1C(C2=C(C3=CC=CC=C3N(C2=O)C)O)C4=C(C5=CC=CC=C5N (C4=O)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=CC=C1C(C2=C(C3=CC=CC=C3N(C2=O)C)O)C4=C(C5=CC=CC=C5N (C4=O)C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 811, 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 "452.17360725" } }, 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 } } }