PC-Compounds ::= { { id { id cid 38668 }, 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 }, element { cl, f, o, o, o, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 19, 20, 13, 34, 12, 17, 38, 8, 10, 12, 11, 13, 9, 14, 11, 15, 17, 25, 26, 16, 13, 27, 18, 28, 19, 29, 20, 21, 30, 31, 19, 32, 22, 23, 33, 24, 35, 24, 36, 37 }, order { single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 3, top 7, bottom 12, below 27, 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, 35, 36, 37, 38 }, conformers { { x { { 81647, 10, -4 }, { 663, 10, -2 }, { 231, 10, -2 }, { 31204, 10, -4 }, { 44308, 10, -4 }, { 47188, 10, -4 }, { 37439, 10, -4 }, { 55006, 10, -4 }, { 55006, 10, -4 }, { 49413, 10, -4 }, { 47188, 10, -4 }, { 37439, 10, -4 }, { 331, 10, -2 }, { 63946, 10, -4 }, { 63946, 10, -4 }, { 49413, 10, -4 }, { 42083, 10, -4 }, { 73006, 10, -4 }, { 73006, 10, -4 }, { 58969, 10, -4 }, { 42083, 10, -4 }, { 61194, 10, -4 }, { 44308, 10, -4 }, { 53864, 10, -4 }, { 52777, 10, -4 }, { 55126, 10, -4 }, { 29801, 10, -4 }, { 63874, 10, -4 }, { 63874, 10, -4 }, { 38719, 10, -4 }, { 3637, 10, -3 }, { 78364, 10, -4 }, { 36158, 10, -4 }, { 2, 10, 0 }, { 67119, 10, -4 }, { 39763, 10, -4 }, { 55243, 10, -4 }, { 39763, 10, -4 } }, y { { 10876, 10, -4 }, { 17765, 10, -4 }, { 635, 10, -4 }, { -16193, 10, -4 }, { -369, 10, -2 }, { -106, 10, -2 }, { 9644, 10, -4 }, { -4365, 10, -4 }, { 5635, 10, -4 }, { -20349, 10, -4 }, { 1187, 10, -3 }, { -8375, 10, -4 }, { 635, 10, -4 }, { -9712, 10, -4 }, { 10981, 10, -4 }, { 21619, 10, -4 }, { -27151, 10, -4 }, { -4573, 10, -4 }, { 5843, 10, -4 }, { 24566, 10, -4 }, { 28421, 10, -4 }, { 34316, 10, -4 }, { 3817, 10, -3 }, { 41118, 10, -4 }, { -25558, 10, -4 }, { -17941, 10, -4 }, { 5884, 10, -4 }, { -15911, 10, -4 }, { 17181, 10, -4 }, { -21943, 10, -4 }, { -29559, 10, -4 }, { -7694, 10, -4 }, { 26593, 10, -4 }, { 6004, 10, -4 }, { 36143, 10, -4 }, { 42387, 10, -4 }, { 47162, 10, -4 }, { -41118, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 13, 14, 15, 16, 16, 18, 20, 21, 22, 23 }, aid2 { 9, 14, 15, 3, 18, 19, 20, 21, 19, 22, 23, 24, 24 } } } } } }, 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 { 504, 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 5 }, { 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 2 }, { 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 '00000371C07B31000400000000000000000000000000000000003060 00000400000000014000001F02000800000C0AE1982E30C083000200A803257254028200002107 00088800E866980A70A2C19391942008608600D8C8071080C00E00004020000200000000804000 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-5-(2-fluorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-3 H-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-5-(2-fluorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-3 H-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-5-(2-fluorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-3 H-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-fluorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-3 H-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-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-3-oxidan yl-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-fluorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-3 H-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/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4 -13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VOJLELRQLPENHL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 16, 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 "348.0676982" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H14ClFN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "348.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCO)O)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCO)O)F" }, { 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 { 731, 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 "348.0676982" } }, count { heavy-atom 24, 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 } } }