PC-Compounds ::= { { id { id cid 45106920 }, 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 }, element { o, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22 }, aid2 { 9, 19, 6, 9, 11, 8, 10, 19, 36, 37, 10, 13, 8, 9, 23, 24, 12, 14, 19, 25, 26, 17, 18, 15, 27, 16, 28, 16, 29, 30, 20, 31, 21, 32, 22, 33, 22, 34, 35 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, 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, 34, 35, 36, 37 }, conformers { { x { { 36123, 10, -4 }, { 37446, 10, -4 }, { 52107, 10, -4 }, { 52107, 10, -4 }, { 49227, 10, -4 }, { 59926, 10, -4 }, { 38019, 10, -4 }, { 42358, 10, -4 }, { 42358, 10, -4 }, { 59926, 10, -4 }, { 54333, 10, -4 }, { 36123, 10, -4 }, { 68865, 10, -4 }, { 68865, 10, -4 }, { 77926, 10, -4 }, { 77926, 10, -4 }, { 26235, 10, -4 }, { 39777, 10, -4 }, { 47002, 10, -4 }, { 2, 10, 0 }, { 33542, 10, -4 }, { 23653, 10, -4 }, { 33172, 10, -4 }, { 33172, 10, -4 }, { 60046, 10, -4 }, { 57696, 10, -4 }, { 68793, 10, -4 }, { 68793, 10, -4 }, { 83283, 10, -4 }, { 83283, 10, -4 }, { 2397, 10, -3 }, { 45907, 10, -4 }, { 13869, 10, -4 }, { 35807, 10, -4 }, { 19788, 10, -4 }, { 44682, 10, -4 }, { 55152, 10, -4 } }, y { { 12929, 10, -4 }, { 2094, 10, -3 }, { 7336, 10, -4 }, { -15134, 10, -4 }, { 33637, 10, -4 }, { 1101, 10, -4 }, { -3899, 10, -4 }, { -12908, 10, -4 }, { 5111, 10, -4 }, { -8899, 10, -4 }, { 17086, 10, -4 }, { -20727, 10, -4 }, { 6448, 10, -4 }, { -14245, 10, -4 }, { 131, 10, -3 }, { -9107, 10, -4 }, { -19236, 10, -4 }, { -30035, 10, -4 }, { 23887, 10, -4 }, { -27054, 10, -4 }, { -37854, 10, -4 }, { -36363, 10, -4 }, { -33, 10, -4 }, { -7764, 10, -4 }, { 14677, 10, -4 }, { 22294, 10, -4 }, { 12648, 10, -4 }, { -20445, 10, -4 }, { 443, 10, -3 }, { -12227, 10, -4 }, { -13465, 10, -4 }, { -30959, 10, -4 }, { -2613, 10, -3 }, { -43625, 10, -4 }, { -41211, 10, -4 }, { 37854, 10, -4 }, { 35464, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 10, 12, 12, 13, 14, 15, 17, 18, 20, 21 }, aid2 { 10, 13, 14, 17, 18, 15, 16, 16, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 469, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371C07B30000000000000000000000000000000000000003060 00000400000000014000001E00100000000C08C1980430C083400000A803257254008200002102 00088801B874980860B2C091B1942008609600C8C8071888808E00000000000000200000000000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetami de" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(2-oxo-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(2-oxidanylidene-4-phenyl-3H-1,5-benzodiazepin-1-yl)etha namide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(2-keto-4-phenyl-3H-1,5-benzodiazepin-1-yl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H15N3O2/c18-16(21)11-20-15-9-5-4-8-13(15)19-14 (10-17(20)22)12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WSLHSCDGFSVQTN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 15, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "293.116426730" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H15N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "293.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(=NC2=CC=CC=C2N(C1=O)CC(=O)N)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(=NC2=CC=CC=C2N(C1=O)CC(=O)N)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 "2021.05.07" }, value fval { 758, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "293.116426730" } }, count { heavy-atom 22, 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 } } }