PC-Compounds ::= { { id { id cid 59974259 }, 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, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 12, 3, 13, 17, 35, 5, 8, 11, 9, 12, 7, 8, 14, 9, 15, 23, 24, 11, 13, 16, 25, 13, 26, 27, 28, 29, 30, 31, 32, 33, 34, 18, 19, 20, 36, 21, 37, 22, 38, 22, 39, 40 }, order { double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, 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 13, rtop 10, rbottom 12, 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, 38, 39, 40 }, conformers { { x { { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 89561, 10, -4 }, { 89561, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 107263, 10, -4 }, { 107263, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 8949, 10, -3 }, { 8949, 10, -3 }, { 71962, 10, -4 }, { 110383, 10, -4 }, { 11262, 10, -3 }, { 104142, 10, -4 }, { 104142, 10, -4 }, { 11262, 10, -3 }, { 110383, 10, -4 }, { 57741, 10, -4 }, { 49272, 10, -4 }, { 51541, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { -12673, 10, -4 }, { -2673, 10, -4 }, { 2327, 10, -4 }, { 12327, 10, -4 }, { 2327, 10, -4 }, { 12535, 10, -4 }, { 2119, 10, -4 }, { 17673, 10, -4 }, { -302, 10, -3 }, { 12327, 10, -4 }, { 17327, 10, -4 }, { -2673, 10, -4 }, { 2327, 10, -4 }, { 17568, 10, -4 }, { -2915, 10, -4 }, { 17327, 10, -4 }, { -2673, 10, -4 }, { 2327, 10, -4 }, { -12673, 10, -4 }, { -2673, 10, -4 }, { -17673, 10, -4 }, { -12673, 10, -4 }, { 23873, 10, -4 }, { -922, 10, -3 }, { 23527, 10, -4 }, { 12211, 10, -4 }, { 20689, 10, -4 }, { 22926, 10, -4 }, { -8272, 10, -4 }, { -6035, 10, -4 }, { 2443, 10, -4 }, { 22696, 10, -4 }, { 20427, 10, -4 }, { 11957, 10, -4 }, { 8527, 10, -4 }, { 8527, 10, -4 }, { -15773, 10, -4 }, { 427, 10, -4 }, { -23873, 10, -4 }, { -15773, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 4, 4, 5, 6, 6, 7, 17, 17, 18, 19, 20, 21 }, aid2 { 13, 5, 8, 9, 7, 8, 9, 18, 19, 20, 21, 22, 22 } } } } } }, 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 { 488, 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 001888012064D808203280959180210060980008C9871888C08EC0000200001000008000040000 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 "3,6,7-trimethyl-2-(phenylhydrazono)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 "3,6,7-trimethyl-2-(phenylhydrazinylidene)-1-naphthalenone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,6,7-trimethyl-2-(phenylhydrazinylidene)naphthalen-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 "3,6,7-trimethyl-2-(phenylhydrazinylidene)naphthalen-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 "3,6,7-trimethyl-2-(phenylhydrazinylidene)naphthalen-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 "3,6,7-trimethyl-2-(phenylhydrazono)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/c1-12-9-15-10-14(3)18(19(22)17(15)11-13 (12)2)21-20-16-7-5-4-6-8-16/h4-11,20H,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UEJYLQZIPYBLOV-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 { 47, 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=CC2=C(C=C1C)C(=O)C(=NNC3=CC=CC=C3)C(=C2)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC2=C(C=C1C)C(=O)C(=NNC3=CC=CC=C3)C(=C2)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 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }