PC-Compounds ::= { { id { id cid 71257 }, 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 { cl, o, o, n, n, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 19, 13, 22, 14, 23, 5, 9, 12, 7, 8, 10, 9, 11, 12, 24, 25, 15, 13, 26, 14, 27, 16, 14, 17, 18, 28, 29, 30, 19, 31, 20, 32, 21, 21, 33, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, 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 { { 25774, 10, -4 }, { 70444, 10, -4 }, { 70444, 10, -4 }, { 26235, 10, -4 }, { 21896, 10, -4 }, { 43802, 10, -4 }, { 43802, 10, -4 }, { 35984, 10, -4 }, { 35984, 10, -4 }, { 52742, 10, -4 }, { 52742, 10, -4 }, { 26235, 10, -4 }, { 61803, 10, -4 }, { 61803, 10, -4 }, { 38209, 10, -4 }, { 2, 10, 0 }, { 30879, 10, -4 }, { 47765, 10, -4 }, { 33104, 10, -4 }, { 4999, 10, -3 }, { 4266, 10, -3 }, { 70405, 10, -4 }, { 79123, 10, -4 }, { 40832, 10, -4 }, { 33294, 10, -4 }, { 5267, 10, -3 }, { 5267, 10, -3 }, { 24847, 10, -4 }, { 16134, 10, -4 }, { 15153, 10, -4 }, { 24954, 10, -4 }, { 5231, 10, -3 }, { 55915, 10, -4 }, { 44039, 10, -4 }, { 76605, 10, -4 }, { 70381, 10, -4 }, { 64205, 10, -4 }, { 82202, 10, -4 }, { 84504, 10, -4 }, { 76044, 10, -4 } }, y { { -32289, 10, -4 }, { 22289, 10, -4 }, { 1806, 10, -4 }, { 3038, 10, -4 }, { 12048, 10, -4 }, { 17048, 10, -4 }, { 7048, 10, -4 }, { 23283, 10, -4 }, { 813, 10, -4 }, { 22394, 10, -4 }, { 1701, 10, -4 }, { 21057, 10, -4 }, { 17256, 10, -4 }, { 684, 10, -3 }, { -8936, 10, -4 }, { 28876, 10, -4 }, { -15738, 10, -4 }, { -11884, 10, -4 }, { -25487, 10, -4 }, { -21633, 10, -4 }, { -28435, 10, -4 }, { 32289, 10, -4 }, { 6773, 10, -4 }, { 27148, 10, -4 }, { 28869, 10, -4 }, { 28594, 10, -4 }, { -4498, 10, -4 }, { 32741, 10, -4 }, { 33723, 10, -4 }, { 2501, 10, -3 }, { -13911, 10, -4 }, { -7667, 10, -4 }, { -23461, 10, -4 }, { -3448, 10, -3 }, { 32313, 10, -4 }, { 38489, 10, -4 }, { 32265, 10, -4 }, { 1392, 10, -4 }, { 9852, 10, -4 }, { 12154, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 10, 11, 13, 15, 15, 17, 18, 19, 20 }, aid2 { 7, 10, 11, 13, 14, 14, 17, 18, 19, 20, 21, 21 } } } } } }, 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 { 48, 10, 1 } }, { 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 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 '00000371E07B30000400000000000000000000000000000000003060 00000400000000014000001E02080000000C0E819822320680000400A003206200000208002025 00088800368A980D26A285331A80302224C0110AA80780C0F00EA0000120001040004000024000 208000000000000000'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-(3-chlorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiaz epine" }, { 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-(3-chlorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiaz epine" }, { 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-(3-chlorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-be nzodiazepine" }, { 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-(3-chlorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiaz epine" }, { 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-(3-chlorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiaz epine" }, { 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-(3-chlorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiaz epine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H17ClN2O2/c1-11-7-13-9-16(22-2)17(23-3)10-15(1 3)18(21-20-11)12-5-4-6-14(19)8-12/h4-6,8-10H,7H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VQYLGVVODFDFNK-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 { 38, 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 "328.0978555" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H17ClN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "328.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NN=C(C2=CC(=C(C=C2C1)OC)OC)C3=CC(=CC=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NN=C(C2=CC(=C(C=C2C1)OC)OC)C3=CC(=CC=C3)Cl" }, { 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 { 432, 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 "328.0978555" } }, 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 } } }