PC-Compounds ::= { { id { id cid 720071 }, 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 { n, n, n, n, c, 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 }, charge { { aid 2, value 1 }, { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 4, 4, 5, 6, 6, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 5, 6, 7, 3, 5, 8, 7, 7, 13, 25, 9, 10, 11, 12, 14, 26, 15, 27, 16, 28, 17, 29, 20, 21, 18, 30, 18, 31, 19, 32, 19, 33, 34, 35, 22, 36, 23, 37, 24, 38, 24, 39, 40 }, order { single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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, 36, 37, 38, 39, 40 }, conformers { { x { { 46701, 10, -4 }, { 41701, 10, -4 }, { 51701, 10, -4 }, { 64302, 10, -4 }, { 38611, 10, -4 }, { 46701, 10, -4 }, { 54791, 10, -4 }, { 35823, 10, -4 }, { 38041, 10, -4 }, { 55361, 10, -4 }, { 25878, 10, -4 }, { 3989, 10, -3 }, { 71733, 10, -4 }, { 38041, 10, -4 }, { 55361, 10, -4 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 46701, 10, -4 }, { 24067, 10, -4 }, { 69654, 10, -4 }, { 81244, 10, -4 }, { 77085, 10, -4 }, { 88675, 10, -4 }, { 86596, 10, -4 }, { 32714, 10, -4 }, { 32671, 10, -4 }, { 6073, 10, -3 }, { 23356, 10, -4 }, { 46056, 10, -4 }, { 32671, 10, -4 }, { 6073, 10, -3 }, { 13834, 10, -4 }, { 36534, 10, -4 }, { 46701, 10, -4 }, { 20423, 10, -4 }, { 63757, 10, -4 }, { 82533, 10, -4 }, { 75796, 10, -4 }, { 94572, 10, -4 }, { 91204, 10, -4 } }, y { { -5352, 10, -4 }, { 10036, 10, -4 }, { 10036, 10, -4 }, { -2564, 10, -4 }, { 526, 10, -4 }, { -15352, 10, -4 }, { 526, 10, -4 }, { 18126, 10, -4 }, { -20352, 10, -4 }, { -20352, 10, -4 }, { 17081, 10, -4 }, { 27262, 10, -4 }, { 4127, 10, -4 }, { -30352, 10, -4 }, { -30352, 10, -4 }, { 25171, 10, -4 }, { 35352, 10, -4 }, { -35352, 10, -4 }, { 34307, 10, -4 }, { 13908, 10, -4 }, { 1037, 10, -4 }, { 206, 10, -2 }, { 7728, 10, -4 }, { 1751, 10, -3 }, { -139, 10, -3 }, { -17252, 10, -4 }, { -17252, 10, -4 }, { 11417, 10, -4 }, { 2791, 10, -3 }, { -33452, 10, -4 }, { -33452, 10, -4 }, { 24523, 10, -4 }, { 41016, 10, -4 }, { -41552, 10, -4 }, { 39323, 10, -4 }, { 15824, 10, -4 }, { -5028, 10, -4 }, { 26664, 10, -4 }, { 5812, 10, -4 }, { 21658, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 3, 6, 6, 8, 8, 9, 10, 11, 12, 13, 13, 14, 15, 16, 17, 20, 21, 22, 23 }, aid2 { 5, 7, 3, 5, 7, 9, 10, 11, 12, 14, 15, 16, 17, 20, 21, 18, 18, 19, 19, 22, 23, 24, 24 } } } } } }, 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 { 466, 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 2 }, { 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 0 }, { 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 3 }, { 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 '00000371E07B80000000000000000000000000000001000000003060 C0000000000000015000001C0008000000080881100431C083000000A000244364009204012102 001D8800086488882022C0999184200860800248C8271000000000000000000000000000000000 000000000000000000'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 "N,1,4-triphenyl-4-aza-1-azonia-2-azanidacyclopent-5-en-3-i mine" }, { 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 "N,1,4-triphenyl-4-aza-1-azonia-2-azanidacyclopent-5-en-3-i mine" }, { 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 "N,1,4-triphenyl-4-aza-1-azonia-2-azanidacyclopent-5 -en-3-imine" }, { 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 "N,1,4-triphenyl-4-aza-1-azonia-2-azanidacyclopent-5-en-3-i mine" }, { 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 "N,1,4-triphenyl-4-aza-1-azonia-2-azanidacyclopent-5-en-3-i mine" }, { 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 "(1,4-diphenyl-4-aza-1-azonia-2-azanidacyclopent-5-en-3-yli dene)-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/C20H16N4/c1-4-10-17(11-5-1)21-20-22-24(19-14-8-3- 9-15-19)16-23(20)18-12-6-2-7-13-18/h1-16H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CWGBFIRHYJNILV-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 { 44, 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 "312.137496527" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H16N4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "312.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)N=C2[N-][N+](=CN2C3=CC=CC=C3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)N=C2[N-][N+](=CN2C3=CC=CC=C3)C4=CC=CC=C4" }, { 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 { 196, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "312.137496527" } }, count { heavy-atom 24, 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 -1 } } }