PC-Compounds ::= { { id { id cid 1241177 }, 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, 44 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 3, 11, 4, 12, 5, 15, 6, 16, 7, 8, 19, 20, 10, 11, 13, 12, 14, 29, 30, 31, 32, 17, 33, 18, 34, 19, 21, 20, 22, 18, 35, 36, 23, 24, 25, 37, 26, 38, 27, 39, 28, 40, 27, 41, 28, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, 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, 41, 42, 43, 44 }, conformers { { x { { 64726, 10, -4 }, { 54476, 10, -4 }, { 61619, 10, -4 }, { 44691, 10, -4 }, { 67455, 10, -4 }, { 4064, 10, -3 }, { 61619, 10, -4 }, { 30752, 10, -4 }, { 77618, 10, -4 }, { 70939, 10, -4 }, { 74511, 10, -4 }, { 61154, 10, -4 }, { 87403, 10, -4 }, { 74046, 10, -4 }, { 52157, 10, -4 }, { 3732, 10, -3 }, { 90509, 10, -4 }, { 83831, 10, -4 }, { 52157, 10, -4 }, { 2866, 10, -3 }, { 43497, 10, -4 }, { 3732, 10, -3 }, { 43497, 10, -4 }, { 2, 10, 0 }, { 34837, 10, -4 }, { 2866, 10, -3 }, { 34837, 10, -4 }, { 2, 10, 0 }, { 74717, 10, -4 }, { 80649, 10, -4 }, { 55891, 10, -4 }, { 63467, 10, -4 }, { 91543, 10, -4 }, { 69905, 10, -4 }, { 96576, 10, -4 }, { 85757, 10, -4 }, { 43497, 10, -4 }, { 4269, 10, -3 }, { 43497, 10, -4 }, { 14631, 10, -4 }, { 29467, 10, -4 }, { 2866, 10, -3 }, { 29467, 10, -4 }, { 14631, 10, -4 } }, y { { -8224, 10, -4 }, { 16168, 10, -4 }, { -17729, 10, -4 }, { 14105, 10, -4 }, { -25776, 10, -4 }, { 5028, 10, -4 }, { -33824, 10, -4 }, { 6058, 10, -4 }, { 3344, 10, -4 }, { 10787, 10, -4 }, { -6161, 10, -4 }, { 8725, 10, -4 }, { 5406, 10, -4 }, { 20292, 10, -4 }, { -20776, 10, -4 }, { 20776, 10, -4 }, { 14911, 10, -4 }, { 22354, 10, -4 }, { -30776, 10, -4 }, { 15776, 10, -4 }, { -15776, 10, -4 }, { 30776, 10, -4 }, { -35776, 10, -4 }, { 20776, 10, -4 }, { -20776, 10, -4 }, { 35776, 10, -4 }, { -30776, 10, -4 }, { 30776, 10, -4 }, { -12358, 10, -4 }, { -7035, 10, -4 }, { 5448, 10, -4 }, { 2972, 10, -4 }, { 791, 10, -4 }, { 24907, 10, -4 }, { 1619, 10, -3 }, { 28247, 10, -4 }, { -9576, 10, -4 }, { 33876, 10, -4 }, { -41976, 10, -4 }, { 17676, 10, -4 }, { -17676, 10, -4 }, { 41976, 10, -4 }, { -33876, 10, -4 }, { 33876, 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, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 10, 13, 14, 15, 15, 16, 16, 17, 19, 20, 21, 22, 23, 24, 25, 26 }, aid2 { 5, 15, 6, 16, 7, 8, 19, 20, 10, 13, 14, 17, 18, 19, 21, 20, 22, 18, 23, 24, 25, 26, 27, 28, 27, 28 } } } } } }, 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 { 467, 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 6 }, { 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 6 }, { 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 '00000371E07BB000000000000000000000000000000162C000003060 C000000000005801FE00001E000C0000000C08A19E0230C0B0100000A203246240008204042012 00389820307C980866A280919180300064C00108C807D0C0A00E80000000001000200000000000 200040000000000000'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 "1-[[2-(benzotriazol-1-yloxymethyl)phenyl]methoxy]benzotria zole" }, { 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 "1-[[2-(1-benzotriazolyloxymethyl)phenyl]methoxy]benzotriaz ole" }, { 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 "1-[[2-(benzotriazol-1-yloxymethyl)phenyl]methoxy]benzotria zole" }, { 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 "1-[[2-(benzotriazol-1-yloxymethyl)phenyl]methoxy]benzotria zole" }, { 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 "1-[[2-(benzotriazol-1-yloxymethyl)phenyl]methoxy]benzotria zole" }, { 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-[2-(benzotriazol-1-yloxymethyl)benzyl]oxybenzotriazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H16N6O2/c1-2-8-16(14-28-26-20-12-6-4-10-18(20) 22-24-26)15(7-1)13-27-25-19-11-5-3-9-17(19)21-23-25/h1-12H,13-14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DQFWHEVJWDYBER-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 { 41, 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 "372.13347377" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H16N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "372.4" }, { 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)CON2C3=CC=CC=C3N=N2)CON4C5=CC=CC=C5N=N4" }, { 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)CON2C3=CC=CC=C3N=N2)CON4C5=CC=CC=C5N=N4" }, { 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 { 799, 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 "372.13347377" } }, count { heavy-atom 28, 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 } } }