PC-Compounds ::= { { id { id cid 5359717 }, 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 }, element { o, o, o, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 15, 6, 6, 5, 10, 30, 9, 11, 8, 9, 13, 14, 16, 15, 11, 18, 17, 17, 19, 23, 21, 24, 20, 25, 20, 22, 27, 26, 19, 28, 29, 31, 22, 32, 33, 34, 35, 36 }, order { double, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 9, rtop 15, rbottom 7, 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 }, conformers { { x { { 2, 10, 0 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 5492, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 5492, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 45981, 10, -4 }, { 54848, 10, -4 }, { 3732, 10, -3 }, { 6001, 10, -3 }, { 54848, 10, -4 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 69338, 10, -4 }, { 69338, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 } }, y { { 17327, 10, -4 }, { -12673, 10, -4 }, { 2327, 10, -4 }, { 2327, 10, -4 }, { 7327, 10, -4 }, { -7673, 10, -4 }, { 22327, 10, -4 }, { 32327, 10, -4 }, { 17327, 10, -4 }, { -7673, 10, -4 }, { -12673, 10, -4 }, { -27673, 10, -4 }, { 1698, 10, -3 }, { 37327, 10, -4 }, { 22327, 10, -4 }, { 37673, 10, -4 }, { -22673, 10, -4 }, { -12673, 10, -4 }, { -22673, 10, -4 }, { 32327, 10, -4 }, { 22118, 10, -4 }, { 32535, 10, -4 }, { -37673, 10, -4 }, { 1078, 10, -3 }, { 43527, 10, -4 }, { -25773, 10, -4 }, { 43873, 10, -4 }, { -9573, 10, -4 }, { -25773, 10, -4 }, { 5427, 10, -4 }, { 35427, 10, -4 }, { 18998, 10, -4 }, { 35656, 10, -4 }, { -37673, 10, -4 }, { -43873, 10, -4 }, { -37673, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 10, 10, 11, 12, 12, 13, 16, 18, 21 }, aid2 { 8, 13, 16, 11, 18, 17, 17, 19, 21, 22, 19, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 538, 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 5 }, { 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 '00000371C07B30000000000000000000000000000000000000003060 80000000000000814000001E001C0000000C0C81980032C080724000A903A47243009204002002 003888012074DA0860B280959180200060988008C9871888808E88000040001000201000008000 200040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1E)-1-[(4-methyl-2-nitro-phenyl)hydrazono]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 "(1E)-1-[(4-methyl-2-nitrophenyl)hydrazinylidene]-2-naphtha lenone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1E)-1-[(4-methyl-2-nitrophenyl)hydrazinylidene]nap hthalen-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 "(1E)-1-[(4-methyl-2-nitrophenyl)hydrazinylidene]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 "(1E)-1-[(4-methyl-2-nitro-phenyl)hydrazinylidene]naphthale n-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 "(1E)-1-[(4-methyl-2-nitro-phenyl)hydrazono]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/C17H13N3O3/c1-11-6-8-14(15(10-11)20(22)23)18-19-1 7-13-5-3-2-4-12(13)7-9-16(17)21/h2-10,18H,1H3/b19-17+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ATXLALDFCMZNHY-HTXNQAPBSA-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 "307.09569129" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H13N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "307.30" }, { 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(=O)C=CC3=CC=CC=C32)[N+](=O)[O-]" }, { 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(=O)C=CC3=CC=CC=C32)[N+](=O)[O-]" }, { 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 { 873, 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 "307.09569129" } }, count { heavy-atom 23, 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 } } }