PC-Compounds ::= { { id { id cid 59954303 }, 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 }, element { o, 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, 5, 6, 6, 7, 7, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 8, 3, 10, 31, 7, 5, 6, 12, 8, 13, 9, 14, 8, 9, 23, 11, 17, 16, 21, 18, 24, 19, 25, 26, 27, 28, 16, 20, 22, 29, 20, 30, 19, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, order { double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 2, right 7, rtop 9, rbottom 8, 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 }, conformers { { x { { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 89561, 10, -4 }, { 89561, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 57932, 10, -4 }, { 8949, 10, -3 }, { 8949, 10, -3 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 103979, 10, -4 }, { 103979, 10, -4 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -1, 10, 0 }, { -1, 10, 0 }, { -0, 10, 0 }, { 15, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { -0, 10, 0 }, { 15, 10, -1 }, { -15, 10, -1 }, { -1, 10, 0 }, { 20347, 10, -4 }, { -347, 10, -4 }, { 3, 10, 0 }, { -25, 10, -1 }, { -15, 10, -1 }, { -25, 10, -1 }, { 15208, 10, -4 }, { 4792, 10, -4 }, { -3, 10, 0 }, { 0, 10, 0 }, { -3, 10, 0 }, { 181, 10, -2 }, { 26546, 10, -4 }, { -6546, 10, -4 }, { 3, 10, 0 }, { 362, 10, -2 }, { 3, 10, 0 }, { -119, 10, -2 }, { -281, 10, -2 }, { -131, 10, -2 }, { 18329, 10, -4 }, { 1671, 10, -4 }, { -362, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 0, 10, 0 }, { -24631, 10, -4 }, { -331, 10, -2 }, { -35369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 10, 10, 11, 12, 13, 15, 15, 17, 18 }, aid2 { 5, 12, 13, 11, 17, 16, 18, 19, 16, 20, 20, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 494, 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 3 }, { 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 1 }, { 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 2 }, { 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 '00000371E07B20000000000000000000000000000000000000003060 80000000000000814000001E00180000000C0C81980032C080620000A803A47240009204002402 001888013064D808203280959180210060980008C9871888C08E88000200001200001000040000 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 "(2Z)-2-[(2,4-dimethylphenyl)hydrazono]-4-methyl-naphthalen -1-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 "(2Z)-2-[(2,4-dimethylphenyl)hydrazinylidene]-4-methyl-1-na phthalenone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2Z)-2-[(2,4-dimethylphenyl)hydrazinylidene]-4-meth ylnaphthalen-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2Z)-2-[(2,4-dimethylphenyl)hydrazinylidene]-4-methylnapht halen-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2Z)-2-[(2,4-dimethylphenyl)hydrazinylidene]-4-methyl-naph thalen-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2Z)-2-[(2,4-dimethylphenyl)hydrazono]-4-methyl-naphthalen -1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H18N2O/c1-12-8-9-17(14(3)10-12)20-21-18-11-13( 2)15-6-4-5-7-16(15)19(18)22/h4-11,20H,1-3H3/b21-18-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZTPRENDPHXXBSY-UZYVYHOESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, 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 "290.141913202" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H18N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "290.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C=C1)NN=C2C=C(C3=CC=CC=C3C2=O)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C=C1)N/N=C\2/C=C(C3=CC=CC=C3C2=O)C)C" }, { 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 { 415, 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 "290.141913202" } }, count { heavy-atom 22, 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 } } }