PC-Compounds ::= { { id { id cid 44235153 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 8, 6, 8, 26, 23, 25, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 27, 16, 28, 17, 29, 18, 30, 19, 31, 22, 23, 20, 32, 20, 33, 21, 34, 21, 35, 36, 37, 24, 38, 39, 25, 40, 41 }, order { double, single, single, single, single, double, double, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 6, ltop 2, lbottom 4, right 10, rtop 15, rbottom 27, parity same, type planar } }, 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 }, conformers { { x { { 72852, 10, -4 }, { 56974, 10, -4 }, { 2, 10, 0 }, { 61974, 10, -4 }, { 70064, 10, -4 }, { 53884, 10, -4 }, { 61974, 10, -4 }, { 66974, 10, -4 }, { 79575, 10, -4 }, { 44374, 10, -4 }, { 70634, 10, -4 }, { 53314, 10, -4 }, { 81654, 10, -4 }, { 87006, 10, -4 }, { 36942, 10, -4 }, { 70634, 10, -4 }, { 53314, 10, -4 }, { 91165, 10, -4 }, { 96517, 10, -4 }, { 61974, 10, -4 }, { 98596, 10, -4 }, { 39021, 10, -4 }, { 27431, 10, -4 }, { 3159, 10, -3 }, { 22079, 10, -4 }, { 5333, 10, -3 }, { 43084, 10, -4 }, { 76004, 10, -4 }, { 47945, 10, -4 }, { 77047, 10, -4 }, { 85717, 10, -4 }, { 76004, 10, -4 }, { 47945, 10, -4 }, { 92454, 10, -4 }, { 101124, 10, -4 }, { 61974, 10, -4 }, { 104493, 10, -4 }, { 44918, 10, -4 }, { 26142, 10, -4 }, { 32879, 10, -4 }, { 17472, 10, -4 } }, y { { 25503, 10, -4 }, { 17412, 10, -4 }, { 15104, 10, -4 }, { 2024, 10, -4 }, { 7902, 10, -4 }, { 7902, 10, -4 }, { -7976, 10, -4 }, { 17412, 10, -4 }, { 4812, 10, -4 }, { 4812, 10, -4 }, { -12976, 10, -4 }, { -12976, 10, -4 }, { -497, 10, -3 }, { 11503, 10, -4 }, { 11503, 10, -4 }, { -22976, 10, -4 }, { -22976, 10, -4 }, { -806, 10, -3 }, { 8413, 10, -4 }, { -27976, 10, -4 }, { -1369, 10, -4 }, { 21285, 10, -4 }, { 8413, 10, -4 }, { 27976, 10, -4 }, { 24886, 10, -4 }, { 22428, 10, -4 }, { -1253, 10, -4 }, { -9876, 10, -4 }, { -9876, 10, -4 }, { -9118, 10, -4 }, { 17568, 10, -4 }, { -26076, 10, -4 }, { -26076, 10, -4 }, { -14124, 10, -4 }, { 12562, 10, -4 }, { -34176, 10, -4 }, { -3284, 10, -4 }, { 232, 10, -2 }, { 2348, 10, -4 }, { 3404, 10, -3 }, { 29034, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 7, 9, 9, 11, 12, 13, 14, 15, 15, 16, 17, 18, 19, 22, 24 }, aid2 { 23, 25, 11, 12, 13, 14, 16, 17, 18, 19, 22, 23, 20, 20, 21, 21, 24, 25 } } } } } }, 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 { 55, 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 2 }, { 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 3 }, { 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 '00000371E07B20000000000000000000000000000001000000003C60 8000000000000001D000001E00100000000C08C19A043C8092C81000A802357754008280203102 2008D8213864D80820F2C09591842008608400C8C9071888808E00000000000000000000000000 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 "(5Z)-3,4-diphenyl-5-(3-pyridylmethylene)pyrrol-2-one" }, { 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 "(5Z)-3,4-diphenyl-5-(3-pyridinylmethylidene)-2-pyrrolone" }, { 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 "(5Z)-3,4-diphenyl-5-(pyridin-3-ylmethylidene)pyrrol -2-one" }, { 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 "(5Z)-3,4-diphenyl-5-(pyridin-3-ylmethylidene)pyrrol-2-one" }, { 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 "(5Z)-3,4-diphenyl-5-(pyridin-3-ylmethylidene)pyrrol-2-one" }, { 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 "(5Z)-3,4-diphenyl-5-(3-pyridylmethylene)-3-pyrrolin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H16N2O/c25-22-21(18-11-5-2-6-12-18)20(17-9-3-1 -4-10-17)19(24-22)14-16-8-7-13-23-15-16/h1-15H,(H,24,25)/b19-14-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XGNQGMSRTCVGNU-RGEXLXHISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 35, 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 "324.126263138" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H16N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "324.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2=C(C(=O)NC2=CC3=CN=CC=C3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C\2=C(C(=O)N/C2=C\C3=CN=CC=C3)C4=CC=CC=C4" }, { 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 { 42, 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 "324.126263138" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }