PC-Compounds ::= { { id { id cid 372804 }, 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, 41, 42, 43 }, element { o, n, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 10, 6, 10, 11, 4, 7, 5, 16, 8, 7, 9, 28, 8, 10, 12, 13, 14, 15, 17, 29, 18, 30, 20, 31, 21, 32, 23, 24, 19, 33, 19, 34, 35, 22, 36, 22, 37, 38, 25, 39, 26, 40, 27, 41, 27, 42, 43 }, order { double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 9, below 28, parity any, type tetrahedral } }, 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, 41, 42, 43 }, conformers { { x { { 52788, 10, -4 }, { 5, 10, 0 }, { 74851, 10, -4 }, { 80687, 10, -4 }, { 74851, 10, -4 }, { 55878, 10, -4 }, { 65388, 10, -4 }, { 65388, 10, -4 }, { 52788, 10, -4 }, { 55878, 10, -4 }, { 4, 10, 0 }, { 59479, 10, -4 }, { 43006, 10, -4 }, { 35, 10, -1 }, { 35, 10, -1 }, { 90687, 10, -4 }, { 56389, 10, -4 }, { 39916, 10, -4 }, { 46607, 10, -4 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 95687, 10, -4 }, { 95687, 10, -4 }, { 105687, 10, -4 }, { 105687, 10, -4 }, { 110687, 10, -4 }, { 49754, 10, -4 }, { 65544, 10, -4 }, { 38858, 10, -4 }, { 381, 10, -2 }, { 381, 10, -2 }, { 60537, 10, -4 }, { 33852, 10, -4 }, { 44691, 10, -4 }, { 219, 10, -2 }, { 219, 10, -2 }, { 138, 10, -2 }, { 92587, 10, -4 }, { 92587, 10, -4 }, { 108787, 10, -4 }, { 108787, 10, -4 }, { 116887, 10, -4 } }, y { { -27111, 10, -4 }, { -9511, 10, -4 }, { -1463, 10, -4 }, { -9511, 10, -4 }, { -17558, 10, -4 }, { -142, 10, -3 }, { -4511, 10, -4 }, { -14511, 10, -4 }, { 809, 10, -3 }, { -17601, 10, -4 }, { -9511, 10, -4 }, { 15522, 10, -4 }, { 10169, 10, -4 }, { -85, 10, -3 }, { -18171, 10, -4 }, { -9511, 10, -4 }, { 25032, 10, -4 }, { 1968, 10, -3 }, { 27111, 10, -4 }, { -85, 10, -3 }, { -18171, 10, -4 }, { -9511, 10, -4 }, { -85, 10, -3 }, { -18171, 10, -4 }, { -85, 10, -3 }, { -18171, 10, -4 }, { -9511, 10, -4 }, { -451, 10, -4 }, { 14233, 10, -4 }, { 5562, 10, -4 }, { 4519, 10, -4 }, { -2354, 10, -3 }, { 2964, 10, -3 }, { 20969, 10, -4 }, { 33008, 10, -4 }, { 4519, 10, -4 }, { -2354, 10, -3 }, { -9511, 10, -4 }, { 4519, 10, -4 }, { -2354, 10, -3 }, { 4519, 10, -4 }, { -2354, 10, -3 }, { -9511, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 5, 6, 7, 9, 9, 11, 11, 12, 13, 14, 15, 16, 16, 17, 18, 20, 21, 23, 24, 25, 26 }, aid2 { 4, 7, 5, 8, 9, 8, 12, 13, 14, 15, 17, 18, 20, 21, 23, 24, 19, 19, 22, 22, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 522, 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 "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07BA000000000000000000000000000000162C000003060 C000000016000001D400001E00080000000C28C19E0430C093000000AA03257250009204042712 00189801B874C808603AC0D191942188608E00C8C9471C88808E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,5,6-triphenyl-6H-pyrrolo[3,4-d]triazol-4-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,5,6-triphenyl-6H-pyrrolo[3,4-d]triazol-4-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,5,6-triphenyl-6H-pyrrolo[3,4-d]triazol-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,5,6-triphenyl-6H-pyrrolo[3,4-d]triazol-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,5,6-triphenyl-6H-pyrrolo[3,4-d][1,2,3]triazol-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2,5,6-triphenyl-6H-pyrrolo[3,4-d]triazol-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H16N4O/c27-22-20-19(23-26(24-20)18-14-8-3-9-15 -18)21(16-10-4-1-5-11-16)25(22)17-12-6-2-7-13-17/h1-15,21H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KFCHUOBLEBHPLH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 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 "352.13241115" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H16N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2C3=NN(N=C3C(=O)N2C4=CC=CC=C4)C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2C3=NN(N=C3C(=O)N2C4=CC=CC=C4)C5=CC=CC=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 51, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.13241115" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }