PC-Compounds ::= { { id { id cid 44202189 }, 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 }, element { 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 6, 8, 13, 9, 20, 21, 26, 48, 49, 6, 11, 12, 10, 8, 13, 16, 17, 14, 15, 13, 30, 14, 31, 15, 32, 33, 34, 18, 35, 19, 36, 19, 22, 37, 38, 39, 40, 41, 42, 43, 24, 24, 25, 27, 26, 44, 28, 29, 45, 29, 46, 47 }, order { single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, triple, single, double, single, single, single, double, 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 }, conformers { { x { { 10394, 10, -3 }, { 10394, 10, -3 }, { 147242, 10, -4 }, { 25357, 10, -4 }, { 121261, 10, -4 }, { 112601, 10, -4 }, { 9528, 10, -3 }, { 9528, 10, -3 }, { 138581, 10, -4 }, { 112601, 10, -4 }, { 129921, 10, -4 }, { 121261, 10, -4 }, { 10394, 10, -3 }, { 138581, 10, -4 }, { 129921, 10, -4 }, { 86341, 10, -4 }, { 86341, 10, -4 }, { 7728, 10, -3 }, { 7728, 10, -3 }, { 155902, 10, -4 }, { 147242, 10, -4 }, { 68639, 10, -4 }, { 51357, 10, -4 }, { 59998, 10, -4 }, { 42678, 10, -4 }, { 34037, 10, -4 }, { 51396, 10, -4 }, { 34075, 10, -4 }, { 42755, 10, -4 }, { 11797, 10, -3 }, { 129921, 10, -4 }, { 115891, 10, -4 }, { 143951, 10, -4 }, { 129921, 10, -4 }, { 86412, 10, -4 }, { 86412, 10, -4 }, { 71923, 10, -4 }, { 159002, 10, -4 }, { 161271, 10, -4 }, { 152802, 10, -4 }, { 141042, 10, -4 }, { 147242, 10, -4 }, { 153442, 10, -4 }, { 42654, 10, -4 }, { 56777, 10, -4 }, { 28718, 10, -4 }, { 42779, 10, -4 }, { 2, 10, 0 }, { 25334, 10, -4 } }, y { { -10171, 10, -4 }, { 19829, 10, -4 }, { -25171, 10, -4 }, { 15238, 10, -4 }, { -10171, 10, -4 }, { -5171, 10, -4 }, { 4829, 10, -4 }, { -5171, 10, -4 }, { -20171, 10, -4 }, { 4829, 10, -4 }, { -5171, 10, -4 }, { -20171, 10, -4 }, { 9829, 10, -4 }, { -10171, 10, -4 }, { -25171, 10, -4 }, { 10176, 10, -4 }, { -10517, 10, -4 }, { 5037, 10, -4 }, { -5379, 10, -4 }, { -20171, 10, -4 }, { -35171, 10, -4 }, { 10071, 10, -4 }, { 20138, 10, -4 }, { 15104, 10, -4 }, { 15171, 10, -4 }, { 20204, 10, -4 }, { 30137, 10, -4 }, { 30204, 10, -4 }, { 35171, 10, -4 }, { 7929, 10, -4 }, { 1029, 10, -4 }, { -23271, 10, -4 }, { -7071, 10, -4 }, { -31371, 10, -4 }, { 16376, 10, -4 }, { -16717, 10, -4 }, { -85, 10, -2 }, { -2554, 10, -3 }, { -17071, 10, -4 }, { -14801, 10, -4 }, { -35171, 10, -4 }, { -41371, 10, -4 }, { -35171, 10, -4 }, { 8971, 10, -4 }, { 33217, 10, -4 }, { 33325, 10, -4 }, { 41371, 10, -4 }, { 18358, 10, -4 }, { 9038, 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 }, aid1 { 1, 1, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 11, 12, 16, 17, 18, 23, 23, 25, 26, 27, 28 }, aid2 { 6, 8, 11, 12, 10, 8, 13, 16, 17, 14, 15, 13, 14, 15, 18, 19, 19, 25, 27, 26, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 692, 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 "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 4 }, { 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 "2021.10.14" }, value binary '00000371E07B30000000000000000000000000000000000000003060 C1000000000000815000001E00100000000C0C81980432C683400400C812A45240088208002522 000888010E6CC80C2636C4B59B863968E4F01148E98798D8E38E28000240000800005000048000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[2-(3-aminophenyl)ethynyl]-2-[4-(dimethylamino)phenyl]ch romen-4-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[2-(3-aminophenyl)ethynyl]-2-[4-(dimethylamino)phenyl]-1 -benzopyran-4-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[2-(3-aminophenyl)ethynyl]-2-[4-(dimethylamino)phenyl]ch romen-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[2-(3-aminophenyl)ethynyl]-2-[4-(dimethylamino)phenyl]ch romen-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[2-(3-aminophenyl)ethynyl]-2-[4-(dimethylamino)phenyl]ch romen-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-[2-(3-aminophenyl)ethynyl]-2-[4-(dimethylamino)phenyl]ch romone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H20N2O2/c1-27(2)21-11-9-19(10-12-21)25-16-23(2 8)22-15-18(8-13-24(22)29-25)7-6-17-4-3-5-20(26)14-17/h3-5,8-16H,26H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DBWMSGYCDWNJBU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "380.152477885" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H20N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "380.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)C#CC4=CC(=CC=C 4)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)C#CC4=CC(=CC=C 4)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 556, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "380.152477885" } }, count { heavy-atom 29, 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 } } }