PC-Compounds ::= { { id { id cid 5755079 }, 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 }, element { 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 20, 27, 10, 11, 6, 10, 30, 8, 11, 31, 7, 28, 29, 13, 14, 10, 15, 11, 16, 17, 18, 19, 23, 21, 33, 22, 34, 20, 32, 18, 35, 19, 36, 37, 38, 25, 24, 39, 24, 40, 41, 42, 43, 44, 26, 45, 27, 46, 47 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 5, lbottom 10, right 15, rtop 32, rbottom 20, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 87266, 10, -4 }, { 4634, 10, -3 }, { 4634, 10, -3 }, { 5, 10, 0 }, { 6366, 10, -3 }, { 4, 10, 0 }, { 35, 10, -1 }, { 6366, 10, -3 }, { 55, 10, -1 }, { 55, 10, -1 }, { 55, 10, -1 }, { 55, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 7232, 10, -3 }, { 4634, 10, -3 }, { 6366, 10, -3 }, { 4634, 10, -3 }, { 6366, 10, -3 }, { 7732, 10, -3 }, { 2, 10, 0 }, { 35, 10, -1 }, { 55, 10, -1 }, { 25, 10, -1 }, { 73253, 10, -4 }, { 80685, 10, -4 }, { 89345, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 531, 10, -2 }, { 6903, 10, -3 }, { 7769, 10, -3 }, { 219, 10, -2 }, { 462, 10, -2 }, { 4097, 10, -3 }, { 6903, 10, -3 }, { 4097, 10, -3 }, { 6903, 10, -3 }, { 138, 10, -2 }, { 381, 10, -2 }, { 488, 10, -2 }, { 55, 10, -1 }, { 612, 10, -2 }, { 219, 10, -2 }, { 67189, 10, -4 }, { 80036, 10, -4 }, { 95009, 10, -4 } }, y { { 22385, 10, -4 }, { 7679, 10, -4 }, { -2321, 10, -4 }, { 2134, 10, -3 }, { -2321, 10, -4 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 7679, 10, -4 }, { -1732, 10, -3 }, { 1268, 10, -3 }, { -7321, 10, -4 }, { -3732, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 1268, 10, -3 }, { -2232, 10, -3 }, { -2232, 10, -3 }, { -3232, 10, -3 }, { -3232, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { -4732, 10, -3 }, { 4732, 10, -3 }, { 30475, 10, -4 }, { 37166, 10, -4 }, { 32166, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 26709, 10, -4 }, { -5421, 10, -4 }, { 9579, 10, -4 }, { 24631, 10, -4 }, { 3866, 10, -3 }, { -1922, 10, -3 }, { -1922, 10, -3 }, { -3542, 10, -3 }, { -3542, 10, -3 }, { 3866, 10, -3 }, { 5269, 10, -3 }, { -4732, 10, -3 }, { -5352, 10, -3 }, { -4732, 10, -3 }, { 5269, 10, -3 }, { 31764, 10, -4 }, { 43332, 10, -4 }, { 34688, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 9, 9, 12, 12, 13, 14, 16, 17, 20, 21, 22, 25, 26 }, aid2 { 20, 27, 13, 14, 16, 17, 18, 19, 21, 22, 18, 19, 25, 24, 24, 26, 27 } } } } } }, 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 { 532, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 6 }, { 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 '00000371E07B30000000000000000000000000000001200000003060 0000000000000001D000001E00100000000C0CE19806320482C004408802AD52D0008208002422 000888818E0CC80C663284B53B963928E4C61188A9C79888008E40000000000000008000000000 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-[(E)-1-(benzylcarbamoyl)-2-(2-furyl)vinyl]-4-methyl-benz amide" }, { 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-[(E)-1-(2-furanyl)-3-oxo-3-[(phenylmethyl)amino]prop-1-e n-2-yl]-4-methylbenzamide" }, { 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-[(E)-3-(benzylamino)-1-(furan-2-yl)-3-oxop rop-1-en-2-yl]-4-methylbenzamide" }, { 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-[(E)-3-(benzylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl] -4-methylbenzamide" }, { 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-[(E)-1-(furan-2-yl)-3-oxidanylidene-3-[(phenylmethyl)ami no]prop-1-en-2-yl]-4-methyl-benzamide" }, { 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-[(E)-1-(benzylcarbamoyl)-2-(2-furyl)vinyl]-4-methyl-benz amide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H20N2O3/c1-16-9-11-18(12-10-16)21(25)24-20(14- 19-8-5-13-27-19)22(26)23-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,23,26)(H,24,25) /b20-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LERGEFLTWMIBSK-XSFVSMFZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 36, 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 "360.14739250" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H20N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "360.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)C(=O)N/C(=C/C2=CC=CO2)/C(=O)NCC3=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 "2021.10.14" }, value fval { 713, 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 "360.14739250" } }, count { heavy-atom 27, 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 } } }