PC-Compounds ::= { { id { id cid 59952760 }, 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 }, element { o, n, n, 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, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 13, 3, 8, 16, 32, 5, 6, 8, 9, 11, 10, 12, 9, 10, 15, 13, 22, 23, 14, 24, 25, 26, 27, 14, 28, 29, 30, 31, 17, 18, 19, 33, 20, 34, 21, 35, 21, 36, 37 }, order { double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 2, ltop -1, lbottom 3, right 8, rtop 4, rbottom 13, parity any, 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 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 5492, 10, -3 }, { 63981, 10, -4 }, { 3732, 10, -3 }, { 5492, 10, -3 }, { 63981, 10, -4 }, { 3732, 10, -3 }, { 54804, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 72622, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54848, 10, -4 }, { 69338, 10, -4 }, { 3732, 10, -3 }, { 48605, 10, -4 }, { 54733, 10, -4 }, { 61004, 10, -4 }, { 23291, 10, -4 }, { 75742, 10, -4 }, { 77979, 10, -4 }, { 69501, 10, -4 }, { 23291, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 } }, y { { 12327, 10, -4 }, { 2327, 10, -4 }, { -2673, 10, -4 }, { 17327, 10, -4 }, { 27327, 10, -4 }, { 1198, 10, -3 }, { 27535, 10, -4 }, { 12327, 10, -4 }, { 32673, 10, -4 }, { 17118, 10, -4 }, { 32327, 10, -4 }, { 1981, 10, -4 }, { 17327, 10, -4 }, { 27327, 10, -4 }, { 32568, 10, -4 }, { -12673, 10, -4 }, { -17673, 10, -4 }, { -17673, 10, -4 }, { -27673, 10, -4 }, { -27673, 10, -4 }, { -32673, 10, -4 }, { 38873, 10, -4 }, { 13998, 10, -4 }, { 38527, 10, -4 }, { 2052, 10, -4 }, { -4219, 10, -4 }, { 1909, 10, -4 }, { 30427, 10, -4 }, { 27211, 10, -4 }, { 35689, 10, -4 }, { 37926, 10, -4 }, { 427, 10, -4 }, { -14573, 10, -4 }, { -14573, 10, -4 }, { -30773, 10, -4 }, { -30773, 10, -4 }, { -38873, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 4, 4, 5, 6, 7, 7, 16, 16, 17, 18, 19, 20 }, aid2 { 8, 5, 6, 9, 10, 9, 10, 17, 18, 19, 20, 21, 21 } } } } } }, 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 { 448, 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 80000000000000814000001E00180000000C0C81980032C080620000A803A47240009204002002 001888012064D808203280959180200060980008C9871888C08EC0000200001000008000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,8-dimethyl-1-(phenylhydrazono)naphthalen-2-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 "6,8-dimethyl-1-(phenylhydrazinylidene)-2-naphthalenone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,8-dimethyl-1-(phenylhydrazinylidene)naphthalen-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,8-dimethyl-1-(phenylhydrazinylidene)naphthalen-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,8-dimethyl-1-(phenylhydrazinylidene)naphthalen-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,8-dimethyl-1-(phenylhydrazono)naphthalen-2-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/C18H16N2O/c1-12-10-13(2)17-14(11-12)8-9-16(21)18( 17)20-19-15-6-4-3-5-7-15/h3-11,19H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XBHJYOFCEWOMMD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 44, 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 "276.126263138" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H16N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "276.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C2C(=C1)C=CC(=O)C2=NNC3=CC=CC=C3)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(=C2C(=C1)C=CC(=O)C2=NNC3=CC=CC=C3)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 "276.126263138" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }