PC-Compounds ::= { { id { id cid 16837 }, 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 }, element { o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 8, 18, 3, 6, 11, 7, 29, 30, 9, 34, 35, 7, 12, 10, 14, 15, 10, 13, 20, 16, 17, 13, 21, 22, 16, 23, 17, 24, 25, 26, 19, 27, 28, 31, 32, 33 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 3732, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 111972, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 103312, 10, -4 }, { 92573, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 115263, 10, -4 }, { 120632, 10, -4 } }, y { { 206, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 156, 10, -2 }, { -144, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { 156, 10, -2 }, { -94, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { -94, 10, -2 }, { -144, 10, -2 }, { 206, 10, -2 }, { 56, 10, -2 }, { 156, 10, -2 }, { 6, 10, -2 }, { 156, 10, -2 }, { 206, 10, -2 }, { 37, 10, -2 }, { -125, 10, -2 }, { -206, 10, -2 }, { 268, 10, -2 }, { 25, 10, -2 }, { 187, 10, -2 }, { -56, 10, -2 }, { 1085, 10, -3 }, { 1085, 10, -3 }, { 187, 10, -2 }, { 187, 10, -2 }, { 25969, 10, -4 }, { 237, 10, -2 }, { 15231, 10, -4 }, { -206, 10, -2 }, { -113, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 8, 8, 9, 9, 11, 11, 12, 14, 15 }, aid2 { 7, 12, 10, 14, 15, 10, 13, 16, 17, 13, 16, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 289, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E073A0000000000000000000000000000000000000003060 00000000000000014000001E0018000000080CA1900232C6804004008200244240008208002022 00088800067C880C662284F1DB823820E4D01108E807B040000000408000040000200081000008 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(4-ethoxyphenyl)azobenzene-1,3-diamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(4-ethoxyphenyl)azobenzene-1,3-diamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(4-ethoxyphenyl)diazenyl]benzene-1,3-diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(4-ethoxyphenyl)diazenyl]benzene-1,3-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[(4-ethoxyphenyl)diazenyl]benzene-1,3-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(3-amino-4-p-phenetylazo-phenyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H16N4O/c1-2-19-12-6-4-11(5-7-12)17-18-14-8-3-1 0(15)9-13(14)16/h3-9H,2,15-16H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GAWOVNGQYQVFLI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "256.13241115" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H16N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "256.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=C(C=C1)N=NC2=C(C=C(C=C2)N)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 86, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "256.13241115" } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }