PC-Compounds ::= { { id { id cid 162244 }, 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 }, element { cl, o, n, 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, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 18, 16, 36, 7, 9, 12, 10, 11, 6, 9, 12, 8, 13, 10, 14, 11, 15, 24, 25, 16, 17, 26, 18, 27, 19, 20, 28, 29, 18, 30, 21, 31, 22, 32, 23, 33, 23, 34, 35 }, order { single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 54906, 10, -4 }, { 58374, 10, -4 }, { 63374, 10, -4 }, { 74235, 10, -4 }, { 69517, 10, -4 }, { 49365, 10, -4 }, { 47139, 10, -4 }, { 67384, 10, -4 }, { 53374, 10, -4 }, { 69609, 10, -4 }, { 59734, 10, -4 }, { 41839, 10, -4 }, { 37234, 10, -4 }, { 49036, 10, -4 }, { 52518, 10, -4 }, { 31862, 10, -4 }, { 29544, 10, -4 }, { 54669, 10, -4 }, { 39063, 10, -4 }, { 5033, 10, -3 }, { 34725, 10, -4 }, { 40358, 10, -4 }, { 75195, 10, -4 }, { 73475, 10, -4 }, { 43288, 10, -4 }, { 35925, 10, -4 }, { 49068, 10, -4 }, { 46846, 10, -4 }, { 27334, 10, -4 }, { 60851, 10, -4 }, { 35571, 10, -4 }, { 53822, 10, -4 }, { 28542, 10, -4 }, { 37668, 10, -4 }, { 50432, 10, -4 } }, y { { 4189, 10, -4 }, { -35562, 10, -4 }, { -9081, 10, -4 }, { 12826, 10, -4 }, { -11945, 10, -4 }, { -20695, 10, -4 }, { -4742, 10, -4 }, { 5007, 10, -4 }, { -4742, 10, -4 }, { 12826, 10, -4 }, { 5007, 10, -4 }, { -18928, 10, -4 }, { -11944, 10, -4 }, { 8231, 10, -4 }, { 21835, 10, -4 }, { -25851, 10, -4 }, { -895, 10, -3 }, { 1205, 10, -4 }, { 30098, 10, -4 }, { 22582, 10, -4 }, { 39107, 10, -4 }, { 31592, 10, -4 }, { 39854, 10, -4 }, { 2317, 10, -4 }, { 9855, 10, -4 }, { -17972, 10, -4 }, { 14291, 10, -4 }, { -207, 10, -2 }, { -28355, 10, -4 }, { -13185, 10, -4 }, { 29634, 10, -4 }, { 1746, 10, -3 }, { 4423, 10, -3 }, { 32056, 10, -4 }, { 45441, 10, -4 }, { -39854, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 6, 7, 7, 8, 13, 14, 15, 15, 17, 19, 20, 21, 22 }, aid2 { 9, 12, 6, 9, 12, 8, 13, 14, 17, 18, 19, 20, 18, 21, 22, 23, 23 } } } } } }, 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 { 454, 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 4 }, { 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 1 }, { 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 2 }, { 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 '00000371C07BA0000400000000000000000000000001600000003060 0000040000000081D000001E02080800000C0AE19B2631D0870C1200A2032662640492802B2107 A01D88003066988A78A2C19B91942008608802D8C8271080C00E00004020000200000000804000 040000000000000000'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 "(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiaz epin-1-yl)methanol" }, { 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 "(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiaz epin-1-yl)methanol" }, { 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 "(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]be nzodiazepin-1-yl)methanol" }, { 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 "(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiaz epin-1-yl)methanol" }, { 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 "(8-chloranyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzod iazepin-1-yl)methanol" }, { 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 "(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiaz epin-1-yl)methanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5 -11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZURUZYHEEMDQBU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 9, 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 "324.0777887" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H13ClN4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "324.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2=NN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2=NN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4)CO" }, { 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 { 633, 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 "324.0777887" } }, count { heavy-atom 23, 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 } } }