PC-Compounds ::= { { id { id cid 4345125 }, 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, 49, 50, 51, 52, 53, 54, 55, 56 }, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 9, 27, 30, 18, 6, 9, 11, 10, 18, 40, 7, 31, 32, 8, 33, 34, 13, 14, 10, 21, 35, 36, 37, 17, 18, 19, 22, 38, 23, 39, 16, 17, 24, 20, 26, 41, 20, 42, 43, 27, 44, 25, 45, 25, 46, 47, 48, 49, 53, 50, 51, 52, 28, 29, 54, 30, 55, 56 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 10, ltop 5, lbottom 9, right 21, rtop 27, rbottom 44, 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, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 54641, 10, -4 }, { 2923, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 2, 10, 0 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45411, 10, -4 }, { 4232, 10, -3 }, { 3232, 10, -3 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 97942, 10, -4 }, { 111972, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 111972, 10, -4 }, { 51307, 10, -4 }, { 45965, 10, -4 }, { 28676, 10, -4 } }, y { { 27306, 10, -4 }, { 33184, 10, -4 }, { 2306, 10, -4 }, { 12306, 10, -4 }, { 2306, 10, -4 }, { 17306, 10, -4 }, { 12306, 10, -4 }, { 17306, 10, -4 }, { 17306, 10, -4 }, { 12306, 10, -4 }, { 2306, 10, -4 }, { -12694, 10, -4 }, { 27306, 10, -4 }, { 12306, 10, -4 }, { -27694, 10, -4 }, { -32694, 10, -4 }, { -17694, 10, -4 }, { -2694, 10, -4 }, { -17694, 10, -4 }, { -27694, 10, -4 }, { 17306, 10, -4 }, { 32306, 10, -4 }, { 17306, 10, -4 }, { -32694, 10, -4 }, { 27306, 10, -4 }, { -42694, 10, -4 }, { 27306, 10, -4 }, { 33184, 10, -4 }, { 42694, 10, -4 }, { 42694, 10, -4 }, { 22055, 10, -4 }, { 22055, 10, -4 }, { 7556, 10, -4 }, { 7556, 10, -4 }, { 2306, 10, -4 }, { -3894, 10, -4 }, { 2306, 10, -4 }, { 30406, 10, -4 }, { 6106, 10, -4 }, { -794, 10, -4 }, { -14594, 10, -4 }, { -14594, 10, -4 }, { -30794, 10, -4 }, { 14206, 10, -4 }, { 38506, 10, -4 }, { 14206, 10, -4 }, { -27325, 10, -4 }, { -35794, 10, -4 }, { -38064, 10, -4 }, { -42694, 10, -4 }, { -48894, 10, -4 }, { -42694, 10, -4 }, { 30406, 10, -4 }, { 31268, 10, -4 }, { 4771, 10, -3 }, { 4771, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 10, 12, 12, 13, 14, 15, 15, 16, 19, 22, 23, 27, 28, 29 }, aid2 { 27, 30, 13, 14, 21, 17, 19, 22, 23, 16, 17, 20, 20, 25, 25, 28, 29, 30 } } } } } }, 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 { 612, 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 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 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 '00000371E07B30000000000000000000000000000001200000003060 0000000000000001D000001E00100000000C0CE19806320483C004408802AD52D0008208002422 000888018E0CC80C663284B53B963928E4C61188A9C79888C08EC0000200001000008000040000 200000000000000000'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-[2-(2-furyl)-1-[methyl(2-phenylethyl)carbamoyl]vinyl]-3, 4-dimethyl-benzamide" }, { 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-[1-(2-furanyl)-3-[methyl(2-phenylethyl)amino]-3-oxoprop- 1-en-2-yl]-3,4-dimethylbenzamide" }, { 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-[1-(furan-2-yl)-3-[methyl(2-phenylethyl)amino]-3- oxoprop-1-en-2-yl]-3,4-dimethylbenzamide" }, { 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-[1-(furan-2-yl)-3-[methyl(2-phenylethyl)amino]-3-oxoprop -1-en-2-yl]-3,4-dimethylbenzamide" }, { 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-[1-(furan-2-yl)-3-[methyl(2-phenylethyl)amino]-3-oxidany lidene-prop-1-en-2-yl]-3,4-dimethyl-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-[2-(2-furyl)-1-[methyl(phenethyl)carbamoyl]vinyl]-3,4-di methyl-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H26N2O3/c1-18-11-12-21(16-19(18)2)24(28)26-23( 17-22-10-7-15-30-22)25(29)27(3)14-13-20-8-5-4-6-9-20/h4-12,15-17H,13-14H2,1-3H 3,(H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LADQGCQASMPPEJ-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 { 46, 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 "402.19434270" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H26N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)N(C)CCC3=CC=CC=C3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)N(C)CCC3=CC=CC=C3)C" }, { 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 { 626, 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 "402.19434270" } }, count { heavy-atom 30, 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 } } }