PC-Compounds ::= { { id { id cid 66486859 }, 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, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 8, 8, 9, 9, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 10, 4, 10, 25, 5, 7, 5, 8, 11, 7, 10, 22, 23, 13, 9, 24, 12, 14, 12, 26, 27, 15, 28, 29, 30, 31, 16, 32, 17, 18, 19, 33, 20, 34, 21, 35, 21, 36, 37 }, order { double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 13, ltop 7, lbottom 28, right 15, rtop 32, rbottom 16, parity opposite, type planar } }, 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 { { 52246, 10, -4 }, { 68231, 10, -4 }, { 68231, 10, -4 }, { 76049, 10, -4 }, { 76049, 10, -4 }, { 54142, 10, -4 }, { 58481, 10, -4 }, { 84988, 10, -4 }, { 94049, 10, -4 }, { 58481, 10, -4 }, { 84988, 10, -4 }, { 94049, 10, -4 }, { 52246, 10, -4 }, { 10269, 10, -3 }, { 42358, 10, -4 }, { 36123, 10, -4 }, { 26235, 10, -4 }, { 39777, 10, -4 }, { 2, 10, 0 }, { 33542, 10, -4 }, { 23653, 10, -4 }, { 49295, 10, -4 }, { 49295, 10, -4 }, { 84917, 10, -4 }, { 6961, 10, -3 }, { 84917, 10, -4 }, { 99406, 10, -4 }, { 54512, 10, -4 }, { 105811, 10, -4 }, { 108047, 10, -4 }, { 99569, 10, -4 }, { 40093, 10, -4 }, { 2397, 10, -3 }, { 45907, 10, -4 }, { 13869, 10, -4 }, { 35807, 10, -4 }, { 19788, 10, -4 } }, y { { 2833, 10, -3 }, { 22737, 10, -4 }, { 267, 10, -4 }, { 16502, 10, -4 }, { 6502, 10, -4 }, { 11502, 10, -4 }, { 2492, 10, -4 }, { 21848, 10, -4 }, { 1671, 10, -3 }, { 20511, 10, -4 }, { 1155, 10, -4 }, { 6294, 10, -4 }, { -5326, 10, -4 }, { 21743, 10, -4 }, { -3836, 10, -4 }, { -11654, 10, -4 }, { -10164, 10, -4 }, { -20963, 10, -4 }, { -17982, 10, -4 }, { -28781, 10, -4 }, { -27291, 10, -4 }, { 15367, 10, -4 }, { 7636, 10, -4 }, { 28048, 10, -4 }, { 28781, 10, -4 }, { -5044, 10, -4 }, { 3173, 10, -4 }, { -11098, 10, -4 }, { 16386, 10, -4 }, { 24864, 10, -4 }, { 27101, 10, -4 }, { 1936, 10, -4 }, { -4392, 10, -4 }, { -21887, 10, -4 }, { -17058, 10, -4 }, { -34553, 10, -4 }, { -32138, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 8, 9, 11, 16, 16, 17, 18, 19, 20 }, aid2 { 5, 8, 11, 9, 12, 12, 17, 18, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 435, 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 2 }, { 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 '00000371E07B20000000000000000000000000000000000000003060 00000400000000014000001E00100000000C0881980032C082C00000A803257254008200002102 00088801307498086032C09191942008609400C8C8071080000E08000040000000201000008000 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 "8-methyl-4-[(E)-styryl]-1,3-dihydro-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 "8-methyl-4-[(E)-2-phenylethenyl]-1,3-dihydro-1,5-benzodiaz epin-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 "8-methyl-4-[(E)-2-phenylethenyl]-1,3-dihydro-1,5-be nzodiazepin-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 "8-methyl-4-[(E)-2-phenylethenyl]-1,3-dihydro-1,5-benzodiaz epin-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 "8-methyl-4-[(E)-2-phenylethenyl]-1,3-dihydro-1,5-benzodiaz epin-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 "8-methyl-4-[(E)-styryl]-1,3-dihydro-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/C18H16N2O/c1-13-7-10-16-17(11-13)20-18(21)12-15(1 9-16)9-8-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,21)/b9-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FOKKBDNZTDRMGB-CMDGGOBGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 32, 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 "276.126263138" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H16N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "276.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1)N=C(CC(=O)N2)C=CC3=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 "CC1=CC2=C(C=C1)N=C(CC(=O)N2)/C=C/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 { 415, 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 "276.126263138" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }