PC-Compounds ::= { { id { id cid 5556 }, 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 }, element { cl, cl, 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 } }, bonds { aid1 { 1, 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, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 17, 19, 7, 9, 12, 10, 11, 6, 9, 12, 8, 13, 10, 15, 11, 14, 24, 25, 18, 16, 26, 19, 20, 17, 27, 17, 28, 29, 30, 31, 21, 22, 32, 23, 33, 23, 34, 35 }, order { single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 64641, 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 }, { 49036, 10, -4 }, { 37234, 10, -4 }, { 31862, 10, -4 }, { 29544, 10, -4 }, { 52518, 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 }, { 27334, 10, -4 }, { 48226, 10, -4 }, { 48044, 10, -4 }, { 56811, 10, -4 }, { 35571, 10, -4 }, { 53822, 10, -4 }, { 28542, 10, -4 }, { 37668, 10, -4 } }, y { { -2812, 10, -4 }, { 22349, 10, -4 }, { -16082, 10, -4 }, { 5824, 10, -4 }, { -18947, 10, -4 }, { -27696, 10, -4 }, { -11744, 10, -4 }, { -1994, 10, -4 }, { -11744, 10, -4 }, { 5824, 10, -4 }, { -1994, 10, -4 }, { -2593, 10, -3 }, { -18946, 10, -4 }, { 14834, 10, -4 }, { 1229, 10, -4 }, { -15952, 10, -4 }, { -5797, 10, -4 }, { -32853, 10, -4 }, { 23096, 10, -4 }, { 15581, 10, -4 }, { 32106, 10, -4 }, { 24591, 10, -4 }, { 32853, 10, -4 }, { -4684, 10, -4 }, { 2853, 10, -4 }, { -24974, 10, -4 }, { 7289, 10, -4 }, { -20187, 10, -4 }, { -28379, 10, -4 }, { -37145, 10, -4 }, { -37327, 10, -4 }, { 10458, 10, -4 }, { 37228, 10, -4 }, { 25054, 10, -4 }, { 38439, 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, 14, 15, 16, 19, 20, 21, 22 }, aid2 { 9, 12, 6, 9, 12, 8, 13, 15, 16, 19, 20, 17, 17, 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 { 472, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371C07B80000600000000000000000000000001600000003060 0000040000000081D000001C02080000000C0AC11B2433D0870C1000A2032662640092802B2107 A01D88003066988868A2C19B91942008608802C8C8271080C00E00004020000300000000804000 060000000000000000'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-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4, 3-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 "2021.10.14" }, value sval "8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4, 3-a][1,4]benzodiazepine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]tria zolo[4,3-a][1,4]benzodiazepine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4, 3-a][1,4]benzodiazepine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-chloranyl-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo [4,3-a][1,4]benzodiazepine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4, 3-a][1,4]benzodiazepine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14( 12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JOFWLTCLBGQGBO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 24, 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 "342.0439018" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H12Cl2N4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "343.2" }, { 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=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl" }, { 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=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl" }, { 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 { 431, 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 "342.0439018" } }, 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 } } }