PC-Compounds ::= { { id { id cid 22501085 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24 }, aid2 { 9, 3, 6, 9, 10, 5, 8, 18, 35, 11, 12, 13, 14, 15, 9, 10, 16, 13, 25, 14, 26, 27, 28, 17, 29, 30, 31, 32, 33, 24, 34, 19, 20, 21, 36, 22, 37, 23, 38, 23, 39, 40, 41, 42 }, order { double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 5, right 8, rtop 10, rbottom 9, parity opposite, 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, 42 }, conformers { { x { { 48479, 10, -4 }, { 30878, 10, -4 }, { 22788, 10, -4 }, { 41756, 10, -4 }, { 51701, 10, -4 }, { 30878, 10, -4 }, { 30878, 10, -4 }, { 35878, 10, -4 }, { 38968, 10, -4 }, { 25878, 10, -4 }, { 22218, 10, -4 }, { 39538, 10, -4 }, { 22218, 10, -4 }, { 39538, 10, -4 }, { 30878, 10, -4 }, { 2, 10, 0 }, { 22218, 10, -4 }, { 57579, 10, -4 }, { 67524, 10, -4 }, { 53511, 10, -4 }, { 73402, 10, -4 }, { 59389, 10, -4 }, { 69334, 10, -4 }, { 22218, 10, -4 }, { 16848, 10, -4 }, { 44908, 10, -4 }, { 16848, 10, -4 }, { 44908, 10, -4 }, { 32998, 10, -4 }, { 36984, 10, -4 }, { 25016, 10, -4 }, { 16356, 10, -4 }, { 14984, 10, -4 }, { 16848, 10, -4 }, { 54223, 10, -4 }, { 70046, 10, -4 }, { 47345, 10, -4 }, { 79568, 10, -4 }, { 56868, 10, -4 }, { 72979, 10, -4 }, { 16848, 10, -4 }, { 27587, 10, -4 } }, y { { 6413, 10, -4 }, { 3625, 10, -4 }, { 9503, 10, -4 }, { 27104, 10, -4 }, { 26059, 10, -4 }, { -6375, 10, -4 }, { -26374, 10, -4 }, { 19014, 10, -4 }, { 9503, 10, -4 }, { 19014, 10, -4 }, { -11374, 10, -4 }, { -11374, 10, -4 }, { -21374, 10, -4 }, { -21374, 10, -4 }, { -36374, 10, -4 }, { 27104, 10, -4 }, { -41374, 10, -4 }, { 34149, 10, -4 }, { 33104, 10, -4 }, { 43284, 10, -4 }, { 41194, 10, -4 }, { 51374, 10, -4 }, { 50329, 10, -4 }, { -51374, 10, -4 }, { -8275, 10, -4 }, { -8275, 10, -4 }, { -24474, 10, -4 }, { -24474, 10, -4 }, { -42201, 10, -4 }, { -35298, 10, -4 }, { 30748, 10, -4 }, { 3212, 10, -3 }, { 2346, 10, -3 }, { -38275, 10, -4 }, { 20395, 10, -4 }, { 2744, 10, -3 }, { 43932, 10, -4 }, { 40546, 10, -4 }, { 57038, 10, -4 }, { 55345, 10, -4 }, { -54474, 10, -4 }, { -54474, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 11, 12, 18, 18, 19, 20, 21, 22 }, aid2 { 11, 12, 13, 14, 13, 14, 19, 20, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 526, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 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 '00000371E07BA0000000000000000000000000000001000000003060 00000000000000014000001E00180000000C0881980032C082620000A803257250009204002102 001A8801306488082032C09191842008609C00C8C8071080800E08000000000000001000000000 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 "(4Z)-2-(4-allylphenyl)-5-methyl-4-(phenylhydrazono)pyrazol -3-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 "(4Z)-5-methyl-4-(phenylhydrazinylidene)-2-(4-prop-2-enylph enyl)-3-pyrazolone" }, { 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 "(4Z)-5-methyl-4-(phenylhydrazinylidene)-2-(4-prop-2 -enylphenyl)pyrazol-3-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 "(4Z)-5-methyl-4-(phenylhydrazinylidene)-2-(4-prop-2-enylph enyl)pyrazol-3-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 "(4Z)-5-methyl-4-(phenylhydrazinylidene)-2-(4-prop-2-enylph enyl)pyrazol-3-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 "(4Z)-2-(4-allylphenyl)-5-methyl-4-(phenylhydrazono)-2-pyra zolin-3-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/C19H18N4O/c1-3-7-15-10-12-17(13-11-15)23-19(24)18 (14(2)22-23)21-20-16-8-5-4-6-9-16/h3-6,8-13,20H,1,7H2,2H3/b21-18-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DVLROOLIOHARGC-UZYVYHOESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 43, 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 "318.14806121" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H18N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "318.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NN(C(=O)C1=NNC2=CC=CC=C2)C3=CC=C(C=C3)CC=C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC\1=NN(C(=O)/C1=N\NC2=CC=CC=C2)C3=CC=C(C=C3)CC=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 { 571, 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 "318.14806121" } }, count { heavy-atom 24, 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 } } }