PC-Compounds ::= { { id { id cid 35596394 }, 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 }, 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, 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, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 12, 16, 26, 15, 6, 12, 38, 13, 15, 39, 7, 8, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 11, 34, 35, 36, 37, 13, 14, 16, 40, 17, 20, 18, 19, 21, 22, 23, 41, 25, 42, 24, 43, 44, 45, 46, 24, 47, 48, 26, 49, 50 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 13, ltop 5, lbottom 12, right 14, rtop 40, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 54641, 10, -4 }, { 2923, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45411, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 4232, 10, -3 }, { 3232, 10, -3 }, { 66592, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 5135, 10, -3 }, { 51307, 10, -4 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 45965, 10, -4 }, { 28676, 10, -4 } }, y { { 22306, 10, -4 }, { 28184, 10, -4 }, { -2694, 10, -4 }, { 7306, 10, -4 }, { -2694, 10, -4 }, { 12306, 10, -4 }, { 7306, 10, -4 }, { 22306, 10, -4 }, { 12306, 10, -4 }, { 27306, 10, -4 }, { 22306, 10, -4 }, { 12306, 10, -4 }, { 7306, 10, -4 }, { 12306, 10, -4 }, { -7694, 10, -4 }, { 22306, 10, -4 }, { -17694, 10, -4 }, { -22694, 10, -4 }, { -22694, 10, -4 }, { 28184, 10, -4 }, { -32694, 10, -4 }, { -17694, 10, -4 }, { -32694, 10, -4 }, { -37694, 10, -4 }, { 37694, 10, -4 }, { 37694, 10, -4 }, { 15406, 10, -4 }, { 2556, 10, -4 }, { 2556, 10, -4 }, { 28132, 10, -4 }, { 21229, 10, -4 }, { 648, 10, -3 }, { 13382, 10, -4 }, { 32055, 10, -4 }, { 32055, 10, -4 }, { 21229, 10, -4 }, { 28132, 10, -4 }, { 1106, 10, -4 }, { -5794, 10, -4 }, { 9206, 10, -4 }, { -19594, 10, -4 }, { 26268, 10, -4 }, { -35794, 10, -4 }, { -12325, 10, -4 }, { -14594, 10, -4 }, { -23064, 10, -4 }, { -35794, 10, -4 }, { -43894, 10, -4 }, { 4271, 10, -3 }, { 4271, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 16, 17, 17, 18, 19, 20, 21, 23, 25 }, aid2 { 16, 26, 20, 18, 19, 21, 23, 25, 24, 24, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 525, 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 2 }, { 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 5 }, { 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 0000000000000001C000001E00100000000C2CE19806320482C004408802AD52D0008208002422 000888818E0CC80C663284B53B963928E4D61188A9C79888808E80000000001000000000000000 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-[(E)-1-(cyclohexylcarbamoyl)-2-(2-furyl)vinyl]-2-methyl- 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-[(E)-3-(cyclohexylamino)-1-(2-furanyl)-3-oxoprop-1-en-2- yl]-2-methylbenzamide" }, { 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-[(E)-3-(cyclohexylamino)-1-(furan-2-yl)-3- oxoprop-1-en-2-yl]-2-methylbenzamide" }, { 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-[(E)-3-(cyclohexylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2 -yl]-2-methylbenzamide" }, { 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-[(E)-3-(cyclohexylamino)-1-(furan-2-yl)-3-oxidanylidene- prop-1-en-2-yl]-2-methyl-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-[(E)-1-(cyclohexylcarbamoyl)-2-(2-furyl)vinyl]-2-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/C21H24N2O3/c1-15-8-5-6-12-18(15)20(24)23-19(14-17 -11-7-13-26-17)21(25)22-16-9-3-2-4-10-16/h5-8,11-14,16H,2-4,9-10H2,1H3,(H,22,2 5)(H,23,24)/b19-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LPCVUPOASZIKQL-XMHGGMMESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 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 "352.17869263" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H24N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1C(=O)NC(=CC2=CC=CO2)C(=O)NC3CCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1C(=O)N/C(=C/C2=CC=CO2)/C(=O)NC3CCCCC3" }, { 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 { 713, 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 "352.17869263" } }, count { heavy-atom 26, 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 } } }