PC-Compounds ::= { { id { id cid 3016 }, 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 { cl, o, n, n, 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, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 14, 9, 6, 9, 13, 7, 8, 6, 7, 11, 12, 10, 9, 21, 22, 16, 17, 14, 23, 15, 24, 25, 26, 27, 15, 28, 18, 29, 19, 30, 20, 31, 20, 32, 33 }, order { single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, 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 }, conformers { { x { { 70444, 10, -4 }, { 2, 10, 0 }, { 35984, 10, -4 }, { 26235, 10, -4 }, { 43802, 10, -4 }, { 43802, 10, -4 }, { 35984, 10, -4 }, { 21896, 10, -4 }, { 26235, 10, -4 }, { 38209, 10, -4 }, { 52742, 10, -4 }, { 52742, 10, -4 }, { 38209, 10, -4 }, { 61803, 10, -4 }, { 61803, 10, -4 }, { 30879, 10, -4 }, { 47765, 10, -4 }, { 33104, 10, -4 }, { 4999, 10, -3 }, { 4266, 10, -3 }, { 17049, 10, -4 }, { 17049, 10, -4 }, { 5267, 10, -3 }, { 5267, 10, -3 }, { 32165, 10, -4 }, { 39589, 10, -4 }, { 44254, 10, -4 }, { 6716, 10, -3 }, { 24954, 10, -4 }, { 5231, 10, -3 }, { 28559, 10, -4 }, { 55915, 10, -4 }, { 44039, 10, -4 } }, y { { 492, 10, -4 }, { -26577, 10, -4 }, { -20984, 10, -4 }, { -74, 10, -3 }, { -4749, 10, -4 }, { -14749, 10, -4 }, { 1486, 10, -4 }, { -9749, 10, -4 }, { -18759, 10, -4 }, { 11235, 10, -4 }, { 597, 10, -4 }, { -20096, 10, -4 }, { -30734, 10, -4 }, { -4541, 10, -4 }, { -14957, 10, -4 }, { 18037, 10, -4 }, { 14182, 10, -4 }, { 27786, 10, -4 }, { 23932, 10, -4 }, { 30734, 10, -4 }, { -5884, 10, -4 }, { -13615, 10, -4 }, { 6797, 10, -4 }, { -26296, 10, -4 }, { -32113, 10, -4 }, { -36778, 10, -4 }, { -29354, 10, -4 }, { -18078, 10, -4 }, { 16209, 10, -4 }, { 9965, 10, -4 }, { 32003, 10, -4 }, { 25759, 10, -4 }, { 36778, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 10, 10, 11, 12, 14, 16, 17, 18, 19 }, aid2 { 6, 11, 12, 16, 17, 14, 15, 15, 18, 19, 20, 20 } } } } } }, 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 { 403, 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 '00000371C07B20000400000000000000000000000000000000003060 00000400000000014000001E02000000000C0AC1982432C083000000A803257254008200002107 00088800A866980860A2C19391942008608600C8C8071080C00E00004020000200000000804000 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 "7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one" }, { 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 "7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one" }, { 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 "7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-o ne" }, { 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 "7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one" }, { 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 "7-chloranyl-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one" }, { 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 "7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-1 5(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AAOVKJBEBIDNHE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "284.0716407" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H13ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "284.74" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3" }, { 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 { 327, 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 "284.0716407" } }, 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 2 } } }