PC-Compounds ::= { { id { id cid 9567803 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 14, 5, 11, 12, 4, 6, 29, 13, 7, 8, 9, 10, 9, 19, 10, 20, 21, 22, 23, 24, 25, 26, 27, 28, 14, 15, 16, 17, 30, 18, 31, 18, 32, 33 }, order { double, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 13, rtop 14, rbottom 15, 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 }, conformers { { x { { 54641, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3422, 10, -3 }, { 4269, 10, -3 }, { 4042, 10, -3 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 } }, y { { 2, 10, 0 }, { -35, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -25, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { -231, 10, -2 }, { -231, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { -34631, 10, -4 }, { -431, 10, -2 }, { -45369, 10, -4 }, { -45369, 10, -4 }, { -431, 10, -2 }, { -34631, 10, -4 }, { 81, 10, -2 }, { 219, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { 462, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 8 }, aid2 { 7, 8, 9, 10, 9, 10 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 388, 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 4 }, { 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 3 }, { 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 '00000371C07320000000000000000000000000000000000000003040 00000000000000010000001E0018000000080C81900432C083620000A801A47240009204002102 001888013864D8082022C0919184200860980048C9871000000000008000000000000001000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(6E)-6-[[4-(dimethylamino)phenyl]hydrazono]cyclohexa-2,4-d ien-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 "(6E)-6-[[4-(dimethylamino)phenyl]hydrazinylidene]-1-cycloh exa-2,4-dienone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(6E)-6-[[4-(dimethylamino)phenyl]hydrazinylidene]cy clohexa-2,4-dien-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 "(6E)-6-[[4-(dimethylamino)phenyl]hydrazinylidene]cyclohexa -2,4-dien-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 "(6E)-6-[[4-(dimethylamino)phenyl]hydrazinylidene]cyclohexa -2,4-dien-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 "(6E)-6-[[4-(dimethylamino)phenyl]hydrazono]cyclohexa-2,4-d ien-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/C14H15N3O/c1-17(2)12-9-7-11(8-10-12)15-16-13-5-3- 4-6-14(13)18/h3-10,15H,1-2H3/b16-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BJBNPTPFBHEPOL-DTQAZKPQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 26, 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 "241.121512110" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H15N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "241.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)C1=CC=C(C=C1)NN=C2C=CC=CC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)C1=CC=C(C=C1)N/N=C/2\C=CC=CC2=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 { 447, 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 "241.121512110" } }, count { heavy-atom 18, 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 } } }