PC-Compounds ::= { { id { id cid 69599141 }, 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, 43, 44, 45, 46, 47, 48 }, element { o, o, o, o, n, n, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 7, 8, 14, 20, 48, 18, 9, 18, 32, 14, 15, 35, 10, 12, 11, 13, 11, 14, 16, 17, 29, 13, 30, 31, 20, 33, 34, 21, 36, 22, 37, 19, 24, 25, 38, 39, 23, 40, 23, 41, 42, 26, 43, 27, 44, 28, 45, 28, 46, 47 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 9, ltop 5, lbottom 14, right 11, rtop 8, rbottom 29, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 56244, 10, -4 }, { 73347, 10, -4 }, { 95494, 10, -4 }, { 37634, 10, -4 }, { 51646, 10, -4 }, { 71537, 10, -4 }, { 64334, 10, -4 }, { 59334, 10, -4 }, { 57524, 10, -4 }, { 64334, 10, -4 }, { 53457, 10, -4 }, { 72425, 10, -4 }, { 69334, 10, -4 }, { 67469, 10, -4 }, { 81482, 10, -4 }, { 55674, 10, -4 }, { 72995, 10, -4 }, { 41701, 10, -4 }, { 35823, 10, -4 }, { 85549, 10, -4 }, { 55674, 10, -4 }, { 72995, 10, -4 }, { 64334, 10, -4 }, { 25878, 10, -4 }, { 3989, 10, -3 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 24067, 10, -4 }, { 47291, 10, -4 }, { 78321, 10, -4 }, { 72979, 10, -4 }, { 54168, 10, -4 }, { 81049, 10, -4 }, { 87498, 10, -4 }, { 67892, 10, -4 }, { 50305, 10, -4 }, { 78364, 10, -4 }, { 85982, 10, -4 }, { 79533, 10, -4 }, { 50305, 10, -4 }, { 78364, 10, -4 }, { 64334, 10, -4 }, { 23356, 10, -4 }, { 46056, 10, -4 }, { 13834, 10, -4 }, { 36534, 10, -4 }, { 20423, 10, -4 }, { 98016, 10, -4 } }, y { { -1161, 10, -3 }, { 8082, 10, -4 }, { 36533, 10, -4 }, { 13036, 10, -4 }, { 23217, 10, -4 }, { 25307, 10, -4 }, { -17487, 10, -4 }, { -2099, 10, -4 }, { 15127, 10, -4 }, { -27487, 10, -4 }, { 5991, 10, -4 }, { -1161, 10, -3 }, { -2099, 10, -4 }, { 16172, 10, -4 }, { 26353, 10, -4 }, { -32487, 10, -4 }, { -32487, 10, -4 }, { 22172, 10, -4 }, { 30262, 10, -4 }, { 35488, 10, -4 }, { -42487, 10, -4 }, { -42487, 10, -4 }, { -47487, 10, -4 }, { 29216, 10, -4 }, { 39397, 10, -4 }, { 37307, 10, -4 }, { 47487, 10, -4 }, { 46442, 10, -4 }, { 5343, 10, -4 }, { -13525, 10, -4 }, { 2917, 10, -4 }, { 28881, 10, -4 }, { 20168, 10, -4 }, { 24853, 10, -4 }, { 30323, 10, -4 }, { -29387, 10, -4 }, { -29387, 10, -4 }, { 41673, 10, -4 }, { 36988, 10, -4 }, { -45587, 10, -4 }, { -45587, 10, -4 }, { -53687, 10, -4 }, { 23552, 10, -4 }, { 40045, 10, -4 }, { 36658, 10, -4 }, { 53151, 10, -4 }, { 51458, 10, -4 }, { 42197, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 8, 9, 10, 10, 12, 16, 17, 19, 19, 21, 22, 24, 25, 26, 27 }, aid2 { 7, 8, 12, 13, 11, 16, 17, 13, 21, 22, 24, 25, 23, 23, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 551, 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 4 }, { 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 3 }, { 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 7 }, { 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 '00000371E07B38000000000000000000000000000001200000003060 0000000000000001D000001E00100800000C0CE19806300482C006408802A55250008208002422 000888818E0CC80E763284B53B963928E4D61198A9C798C8F08E00000000000000000000000000 000000000000000000'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 "N-[1-(2-hydroxyethylcarbamoyl)-2-(5-phenyl-2-furyl)vinyl]b enzamide" }, { 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 "N-[3-(2-hydroxyethylamino)-3-oxo-1-(5-phenyl-2-furanyl)pro p-1-en-2-yl]benzamide" }, { 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 "N-[3-(2-hydroxyethylamino)-3-oxo-1-(5-phenylfuran-2 -yl)prop-1-en-2-yl]benzamide" }, { 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 "N-[3-(2-hydroxyethylamino)-3-oxo-1-(5-phenylfuran-2-yl)pro p-1-en-2-yl]benzamide" }, { 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 "N-[3-(2-hydroxyethylamino)-3-oxidanylidene-1-(5-phenylfura n-2-yl)prop-1-en-2-yl]benzamide" }, { 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 "N-[1-(2-hydroxyethylcarbamoyl)-2-(5-phenyl-2-furyl)vinyl]b enzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H20N2O4/c25-14-13-23-22(27)19(24-21(26)17-9-5- 2-6-10-17)15-18-11-12-20(28-18)16-7-3-1-4-8-16/h1-12,15,25H,13-14H2,(H,23,27)( H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QOXLBFCCSFRYKR-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 { 27, 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 "376.14230712" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H20N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2=CC=C(O2)C=C(C(=O)NCCO)NC(=O)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 "C1=CC=C(C=C1)C2=CC=C(O2)C=C(C(=O)NCCO)NC(=O)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 { 916, 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 "376.14230712" } }, count { heavy-atom 28, 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 } } }