PC-Compounds ::= { { id { id cid 68538764 }, 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 { o, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19 }, aid2 { 8, 16, 34, 5, 8, 21, 7, 8, 11, 9, 10, 7, 12, 13, 20, 14, 22, 15, 23, 24, 25, 26, 17, 27, 18, 28, 16, 29, 16, 30, 19, 31, 19, 32, 33 }, order { double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 4, ltop 8, lbottom 11, right 7, rtop 6, rbottom 20, parity any, 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 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 23291, 10, -4 } }, y { { -345, 10, -3 }, { -4345, 10, -3 }, { -345, 10, -3 }, { 1155, 10, -3 }, { -1345, 10, -3 }, { 2655, 10, -3 }, { 1655, 10, -3 }, { 155, 10, -3 }, { -1845, 10, -3 }, { -1845, 10, -3 }, { 1655, 10, -3 }, { 3155, 10, -3 }, { 3155, 10, -3 }, { -2845, 10, -3 }, { -2845, 10, -3 }, { -3345, 10, -3 }, { 4155, 10, -3 }, { 4155, 10, -3 }, { 4655, 10, -3 }, { 1345, 10, -3 }, { -35, 10, -3 }, { -1535, 10, -3 }, { -1535, 10, -3 }, { 21919, 10, -4 }, { 1965, 10, -3 }, { 11181, 10, -4 }, { 2845, 10, -3 }, { 2845, 10, -3 }, { -3155, 10, -3 }, { -3155, 10, -3 }, { 4465, 10, -3 }, { 4465, 10, -3 }, { 5275, 10, -3 }, { -4655, 10, -3 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 5, 5, 6, 6, 9, 10, 12, 13, 14, 15, 17, 18 }, aid2 { 7, 9, 10, 12, 13, 14, 15, 17, 18, 16, 16, 19, 19 } } } } } }, 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 { 324, 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 '00000371C07A30000000000000000000000000000000000000003060 00000000000000014000001E00100800000C0C81980032C682C002008802255250008200002122 00088801066CC8082622C2919384700864D411C8D987B0C0000E00400000000000000080000000 000000000000000000'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 "N-(4-hydroxyphenyl)-2-methyl-3-phenyl-prop-2-enamide" }, { 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 "N-(4-hydroxyphenyl)-2-methyl-3-phenyl-2-propenamide" }, { 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 "N-(4-hydroxyphenyl)-2-methyl-3-phenylprop-2-enamide" }, { 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 "N-(4-hydroxyphenyl)-2-methyl-3-phenylprop-2-enamide" }, { 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 "N-(4-hydroxyphenyl)-2-methyl-3-phenyl-prop-2-enamide" }, { 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 "N-(4-hydroxyphenyl)-2-methyl-3-phenyl-acrylamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H15NO2/c1-12(11-13-5-3-2-4-6-13)16(19)17-14-7- 9-15(18)10-8-14/h2-11,18H,1H3,(H,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RTEUDKOZGOXXHA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 29, 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 "253.110278721" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H15NO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "253.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=CC1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=CC1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)O" }, { 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 { 493, 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 "253.110278721" } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }