PC-Compounds ::= { { id { id cid 70698664 }, 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 { n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 4, 5, 11, 7, 8, 11, 13, 6, 10, 7, 13, 8, 12, 9, 21, 22, 16, 17, 14, 23, 24, 15, 25, 26, 15, 27, 28, 18, 29, 19, 30, 20, 31, 20, 32, 33 }, order { single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 4883, 10, -3 }, { 5383, 10, -3 }, { 59972, 10, -4 }, { 3982, 10, -3 }, { 5784, 10, -3 }, { 37595, 10, -4 }, { 60065, 10, -4 }, { 4383, 10, -3 }, { 69814, 10, -4 }, { 32295, 10, -4 }, { 5019, 10, -3 }, { 2769, 10, -3 }, { 64691, 10, -4 }, { 22318, 10, -4 }, { 2, 10, 0 }, { 76616, 10, -4 }, { 72762, 10, -4 }, { 86365, 10, -4 }, { 82511, 10, -4 }, { 89313, 10, -4 }, { 4521, 10, -3 }, { 38244, 10, -4 }, { 33744, 10, -4 }, { 45716, 10, -4 }, { 2638, 10, -3 }, { 70836, 10, -4 }, { 17789, 10, -4 }, { 14082, 10, -4 }, { 74788, 10, -4 }, { 68545, 10, -4 }, { 90582, 10, -4 }, { 84338, 10, -4 }, { 95357, 10, -4 } }, y { { -824, 10, -3 }, { 13666, 10, -4 }, { -19854, 10, -4 }, { -3901, 10, -4 }, { -3901, 10, -4 }, { 5848, 10, -4 }, { 5848, 10, -4 }, { 13666, 10, -4 }, { 8073, 10, -4 }, { -11103, 10, -4 }, { -18088, 10, -4 }, { 9071, 10, -4 }, { -11104, 10, -4 }, { -811, 10, -3 }, { 2045, 10, -4 }, { 743, 10, -4 }, { 17629, 10, -4 }, { 2968, 10, -4 }, { 19854, 10, -4 }, { 12524, 10, -4 }, { 19711, 10, -4 }, { 16356, 10, -4 }, { -17131, 10, -4 }, { -2238, 10, -3 }, { 15131, 10, -4 }, { -10283, 10, -4 }, { -12344, 10, -4 }, { 3896, 10, -4 }, { -5182, 10, -4 }, { 22174, 10, -4 }, { -1577, 10, -4 }, { 25779, 10, -4 }, { 13903, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 4, 4, 5, 6, 9, 9, 10, 12, 14, 16, 17, 18, 19 }, aid2 { 5, 11, 11, 13, 6, 10, 13, 12, 16, 17, 14, 15, 15, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 372, 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 1 }, { 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 '00000371C07B00000000000000000000000000000001600000003060 0000040000000081D000001C00000000000C08C11E043DD0970C1000A0033467640082802D3112 A009D8003874988868E2C0D991942008688002C8C8271080800E00000000000200000000000000 040000000000000000'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 "4-phenyl-6H-imidazo[1,5-a][1,4]benzodiazepine" }, { 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 "4-phenyl-6H-imidazo[1,5-a][1,4]benzodiazepine" }, { 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 "4-phenyl-6H-imidazo[1,5-a][1,4]benzodiazepine" }, { 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 "4-phenyl-6H-imidazo[1,5-a][1,4]benzodiazepine" }, { 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 "4-phenyl-6H-imidazo[1,5-a][1,4]benzodiazepine" }, { 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 "4-phenyl-6H-imidazo[1,5-a][1,4]benzodiazepine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H13N3/c1-2-6-13(7-3-1)17-16-11-18-12-20(16)15- 9-5-4-8-14(15)10-19-17/h1-9,11-12H,10H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KJFSIVATHQJZNJ-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 { 31, 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 "259.110947427" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H13N3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "259.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2=CC=CC=C2N3C=NC=C3C(=N1)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2=CC=CC=C2N3C=NC=C3C(=N1)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 "2021.05.07" }, value fval { 302, 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 "259.110947427" } }, count { heavy-atom 20, 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 } } }