PC-Compounds ::= { { id { id cid 13314 }, 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 }, element { cl, cl, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 16, 18, 10, 33, 11, 8, 11, 15, 9, 10, 8, 9, 13, 14, 12, 11, 23, 18, 19, 16, 24, 17, 25, 26, 27, 28, 17, 29, 20, 21, 30, 22, 31, 22, 32, 34 }, order { single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 3, top 6, bottom 11, below 23, parity any, type tetrahedral } }, 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 }, conformers { { x { { 81647, 10, -4 }, { 663, 10, -2 }, { 231, 10, -2 }, { 31204, 10, -4 }, { 47188, 10, -4 }, { 37439, 10, -4 }, { 55006, 10, -4 }, { 55006, 10, -4 }, { 47188, 10, -4 }, { 331, 10, -2 }, { 37439, 10, -4 }, { 49413, 10, -4 }, { 63946, 10, -4 }, { 63946, 10, -4 }, { 49413, 10, -4 }, { 73006, 10, -4 }, { 73006, 10, -4 }, { 58969, 10, -4 }, { 42083, 10, -4 }, { 61194, 10, -4 }, { 44308, 10, -4 }, { 53864, 10, -4 }, { 29801, 10, -4 }, { 63874, 10, -4 }, { 63874, 10, -4 }, { 43369, 10, -4 }, { 50793, 10, -4 }, { 55458, 10, -4 }, { 78364, 10, -4 }, { 36158, 10, -4 }, { 67119, 10, -4 }, { 39763, 10, -4 }, { 2, 10, 0 }, { 55243, 10, -4 } }, y { { 492, 10, -4 }, { 7381, 10, -4 }, { -9749, 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 }, { 14182, 10, -4 }, { 18037, 10, -4 }, { 23932, 10, -4 }, { 27786, 10, -4 }, { 30734, 10, -4 }, { -45, 10, -2 }, { 6797, 10, -4 }, { -26296, 10, -4 }, { -32113, 10, -4 }, { -36778, 10, -4 }, { -29354, 10, -4 }, { -18078, 10, -4 }, { 16209, 10, -4 }, { 25759, 10, -4 }, { 32003, 10, -4 }, { -438, 10, -3 }, { 36778, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 10, 12, 12, 13, 14, 16, 18, 19, 20, 21 }, aid2 { 8, 13, 14, 3, 18, 19, 16, 17, 17, 20, 21, 22, 22 } } } } } }, 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 { 471, 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 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 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 '00000371C07B30000600000000000000000000000000000000003060 00000400000000014000001E02000800000C0AE1982632C083000200A803257254028200002107 00088800E866980A70A2C19391942008608600D8C8071080C00E00004020000300000000804000 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 "7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-1,4-benz odiazepin-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-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-1,4-benz odiazepin-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-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-1 ,4-benzodiazepin-2-one" }, { 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-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-1,4-benz odiazepin-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-5-(2-chlorophenyl)-1-methyl-3-oxidanyl-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-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-1,4-benz odiazepin-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/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15( 21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FJIKWRGCXUCUIG-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 "334.0275830" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H12Cl2N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "335.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3Cl" }, { 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 { 529, 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 "334.0275830" } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }