PC-Compounds ::= { { id { id cid 66486438 }, 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, 39, 40, 41, 42 }, element { o, n, n, n, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 8, 5, 6, 8, 9, 10, 20, 25, 11, 26, 27, 9, 12, 8, 10, 28, 29, 14, 13, 16, 17, 15, 30, 19, 20, 18, 31, 18, 32, 21, 33, 22, 34, 35, 24, 36, 37, 23, 38, 23, 39, 40, 25, 41, 42 }, order { double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, 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, 38, 39, 40, 41, 42 }, conformers { { x { { 36123, 10, -4 }, { 52107, 10, -4 }, { 52107, 10, -4 }, { 33542, 10, -4 }, { 54333, 10, -4 }, { 59926, 10, -4 }, { 38019, 10, -4 }, { 42358, 10, -4 }, { 59926, 10, -4 }, { 42358, 10, -4 }, { 47002, 10, -4 }, { 68865, 10, -4 }, { 36123, 10, -4 }, { 68865, 10, -4 }, { 77926, 10, -4 }, { 49227, 10, -4 }, { 37446, 10, -4 }, { 77926, 10, -4 }, { 26235, 10, -4 }, { 39777, 10, -4 }, { 41897, 10, -4 }, { 30116, 10, -4 }, { 32341, 10, -4 }, { 2, 10, 0 }, { 23653, 10, -4 }, { 60046, 10, -4 }, { 57696, 10, -4 }, { 33172, 10, -4 }, { 33172, 10, -4 }, { 68793, 10, -4 }, { 68793, 10, -4 }, { 83283, 10, -4 }, { 55152, 10, -4 }, { 36067, 10, -4 }, { 83283, 10, -4 }, { 2397, 10, -3 }, { 45907, 10, -4 }, { 43276, 10, -4 }, { 24191, 10, -4 }, { 27796, 10, -4 }, { 13869, 10, -4 }, { 19788, 10, -4 } }, y { { 11637, 10, -4 }, { 6044, 10, -4 }, { -16426, 10, -4 }, { -39146, 10, -4 }, { 15793, 10, -4 }, { -191, 10, -4 }, { -5191, 10, -4 }, { 3819, 10, -4 }, { -10191, 10, -4 }, { -14201, 10, -4 }, { 22595, 10, -4 }, { 5156, 10, -4 }, { -22019, 10, -4 }, { -15538, 10, -4 }, { 17, 10, -4 }, { 32344, 10, -4 }, { 19647, 10, -4 }, { -10399, 10, -4 }, { -20528, 10, -4 }, { -31328, 10, -4 }, { 39146, 10, -4 }, { 26449, 10, -4 }, { 36198, 10, -4 }, { -28347, 10, -4 }, { -37656, 10, -4 }, { 13385, 10, -4 }, { 21001, 10, -4 }, { -1325, 10, -4 }, { -9057, 10, -4 }, { 11355, 10, -4 }, { -21737, 10, -4 }, { 3138, 10, -4 }, { 34172, 10, -4 }, { 13603, 10, -4 }, { -1352, 10, -3 }, { -14757, 10, -4 }, { -32252, 10, -4 }, { 4519, 10, -3 }, { 24622, 10, -4 }, { 40416, 10, -4 }, { -27423, 10, -4 }, { -42503, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 6, 9, 11, 11, 12, 13, 13, 14, 15, 16, 17, 19, 21, 22, 24 }, aid2 { 20, 25, 9, 12, 14, 16, 17, 15, 19, 20, 18, 18, 21, 22, 24, 23, 23, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 497, 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 0 }, { 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 '00000371E07B20000000000000000000000000000000000000003C60 8000040000000001D000001E00000000000C08C19A043CC093081000A803357754008280203102 2008D8213874980860F2C09191942008608600C8C8071889008E00000000000000200000000000 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 "1-benzyl-4-(3-pyridyl)-3H-1,5-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 "2021.05.07" }, value sval "1-(phenylmethyl)-4-(3-pyridinyl)-3H-1,5-benzodiazepin-2-one" }, { 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 "1-benzyl-4-pyridin-3-yl-3H-1,5-benzodiazepin-2-one" }, { 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 "1-benzyl-4-pyridin-3-yl-3H-1,5-benzodiazepin-2-one" }, { 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 "1-(phenylmethyl)-4-pyridin-3-yl-3H-1,5-benzodiazepin-2-one" }, { 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 "1-benzyl-4-(3-pyridyl)-3H-1,5-benzodiazepin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H17N3O/c25-21-13-19(17-9-6-12-22-14-17)23-18-1 0-4-5-11-20(18)24(21)15-16-7-2-1-3-8-16/h1-12,14H,13,15H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VSAGYNWLXLHURD-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "327.137162174" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H17N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "327.4" }, { 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)CC3=CC=CC=C3)C4=CN=CC=C4" }, { 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)CC3=CC=CC=C3)C4=CN=CC=C4" }, { 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 { 456, 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 "327.137162174" } }, count { heavy-atom 25, 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 } } }