PC-Compounds ::= { { id { id cid 22501049 }, 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, 4, 5, 6, 6, 7, 8, 8, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24 }, aid2 { 9, 3, 8, 9, 7, 5, 11, 36, 6, 7, 9, 17, 18, 19, 12, 13, 14, 15, 16, 23, 25, 26, 15, 27, 16, 28, 29, 30, 31, 32, 33, 20, 34, 21, 35, 22, 37, 22, 38, 39, 24, 40, 41, 42 }, order { double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 6, rtop 7, rbottom 9, 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, 42 }, conformers { { x { { 291, 10, -2 }, { 41701, 10, -4 }, { 51701, 10, -4 }, { 38041, 10, -4 }, { 46701, 10, -4 }, { 46701, 10, -4 }, { 54791, 10, -4 }, { 35823, 10, -4 }, { 38611, 10, -4 }, { 38041, 10, -4 }, { 38041, 10, -4 }, { 38041, 10, -4 }, { 2938, 10, -3 }, { 46701, 10, -4 }, { 2938, 10, -3 }, { 46701, 10, -4 }, { 64302, 10, -4 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 24067, 10, -4 }, { 2938, 10, -3 }, { 2938, 10, -3 }, { 40161, 10, -4 }, { 44146, 10, -4 }, { 24011, 10, -4 }, { 5207, 10, -3 }, { 24011, 10, -4 }, { 5207, 10, -3 }, { 62386, 10, -4 }, { 70198, 10, -4 }, { 66218, 10, -4 }, { 46056, 10, -4 }, { 23356, 10, -4 }, { 32671, 10, -4 }, { 36534, 10, -4 }, { 13834, 10, -4 }, { 20423, 10, -4 }, { 24011, 10, -4 }, { 24011, 10, -4 }, { 3475, 10, -3 } }, y { { 17436, 10, -4 }, { 30036, 10, -4 }, { 30036, 10, -4 }, { -352, 10, -4 }, { 4648, 10, -4 }, { 14648, 10, -4 }, { 20526, 10, -4 }, { 38126, 10, -4 }, { 20526, 10, -4 }, { -30352, 10, -4 }, { -10352, 10, -4 }, { -40352, 10, -4 }, { -25352, 10, -4 }, { -25352, 10, -4 }, { -15352, 10, -4 }, { -15352, 10, -4 }, { 17436, 10, -4 }, { 47262, 10, -4 }, { 37081, 10, -4 }, { 55352, 10, -4 }, { 45171, 10, -4 }, { 54307, 10, -4 }, { -45352, 10, -4 }, { -55352, 10, -4 }, { -46178, 10, -4 }, { -39276, 10, -4 }, { -28452, 10, -4 }, { -28452, 10, -4 }, { -12252, 10, -4 }, { -12252, 10, -4 }, { 11539, 10, -4 }, { 1552, 10, -3 }, { 23332, 10, -4 }, { 4791, 10, -3 }, { 31417, 10, -4 }, { 2748, 10, -4 }, { 61016, 10, -4 }, { 44523, 10, -4 }, { 59323, 10, -4 }, { -42252, 10, -4 }, { -58452, 10, -4 }, { -58452, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 10, 11, 11, 13, 14, 18, 19, 20, 21 }, aid2 { 18, 19, 13, 14, 15, 16, 15, 16, 20, 21, 22, 22 } } } } } }, 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)-4-[(4-allylphenyl)hydrazono]-5-methyl-2-phenyl-pyrazo l-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-2-phenyl-4-[(4-prop-2-enylphenyl)hydrazinyli dene]-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-2-phenyl-4-[(4-prop-2-enylphenyl)hydr azinylidene]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-2-phenyl-4-[(4-prop-2-enylphenyl)hydrazinyli dene]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-2-phenyl-4-[(4-prop-2-enylphenyl)hydrazinyli dene]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)-4-[(4-allylphenyl)hydrazono]-5-methyl-2-phenyl-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/c1-3-7-15-10-12-16(13-11-15)20-21-18-14 (2)22-23(19(18)24)17-8-5-4-6-9-17/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 "BOKSENRPRJXJGG-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=C(C=C2)CC=C)C3=CC=CC=C3" }, { 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=C(C=C2)CC=C)C3=CC=CC=C3" }, { 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 } } }