PC-Compounds ::= { { id { id cid 58607428 }, 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, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 20, 23, 5, 11, 37, 5, 6, 10, 24, 7, 25, 8, 26, 27, 9, 28, 29, 9, 30, 31, 32, 33, 34, 35, 36, 12, 13, 14, 15, 18, 16, 19, 17, 38, 17, 39, 20, 40, 41, 42, 43, 44, 45, 21, 22, 46, 23, 47, 48 }, order { 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, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 10, below 24, parity any, type tetrahedral }, tetrahedral { center 5, above 3, top 4, bottom 7, below 25, parity any, type tetrahedral } }, 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 { { 2866, 10, -3 }, { 45411, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2923, 10, -3 }, { 3232, 10, -3 }, { 4232, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 23334, 10, -4 }, { 28676, 10, -4 }, { 45965, 10, -4 } }, y { { 15194, 10, -4 }, { -35684, 10, -4 }, { 15194, 10, -4 }, { 30194, 10, -4 }, { 25194, 10, -4 }, { 40194, 10, -4 }, { 30194, 10, -4 }, { 45194, 10, -4 }, { 40194, 10, -4 }, { 25194, 10, -4 }, { 10194, 10, -4 }, { 194, 10, -4 }, { -4806, 10, -4 }, { -4806, 10, -4 }, { -14806, 10, -4 }, { -14806, 10, -4 }, { -19806, 10, -4 }, { 194, 10, -4 }, { 194, 10, -4 }, { -29806, 10, -4 }, { -35684, 10, -4 }, { -45194, 10, -4 }, { -45194, 10, -4 }, { 33294, 10, -4 }, { 22094, 10, -4 }, { 39118, 10, -4 }, { 4602, 10, -3 }, { 31271, 10, -4 }, { 24368, 10, -4 }, { 49944, 10, -4 }, { 49944, 10, -4 }, { 4602, 10, -3 }, { 39118, 10, -4 }, { 19825, 10, -4 }, { 22094, 10, -4 }, { 30564, 10, -4 }, { 12094, 10, -4 }, { -17906, 10, -4 }, { -17906, 10, -4 }, { 5564, 10, -4 }, { 3294, 10, -4 }, { -5175, 10, -4 }, { -5175, 10, -4 }, { 3294, 10, -4 }, { 5564, 10, -4 }, { -33768, 10, -4 }, { -5021, 10, -3 }, { -5021, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 5, 12, 12, 13, 14, 15, 16, 20, 21, 22 }, aid2 { 20, 23, 10, 3, 13, 14, 15, 16, 17, 17, 21, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 398, 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 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 "2021.05.07" }, value binary '00000371E07A30000000000000000000000000000001200000003060 0000000000000001C000001E00100000000D2CE19806320482C004408802A95290008208002420 000888810E0CC80C263284B51B863928E4D61188A98798C8F08EC0000200001000008000040000 240000000000000000'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 "4-(2-furyl)-2,6-dimethyl-N-(2-methylcyclohexyl)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 "4-(2-furanyl)-2,6-dimethyl-N-(2-methylcyclohexyl)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 "4-(furan-2-yl)-2,6-dimethyl-N-(2-methylcyclohexyl)b enzamide" }, { 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 "4-(furan-2-yl)-2,6-dimethyl-N-(2-methylcyclohexyl)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 "4-(furan-2-yl)-2,6-dimethyl-N-(2-methylcyclohexyl)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 "4-(2-furyl)-2,6-dimethyl-N-(2-methylcyclohexyl)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/C20H25NO2/c1-13-7-4-5-8-17(13)21-20(22)19-14(2)11 -16(12-15(19)3)18-9-6-10-23-18/h6,9-13,17H,4-5,7-8H2,1-3H3,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CAYQOFIIQMKSTG-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 { 49, 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 "311.188529040" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H25NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "311.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCCCC1NC(=O)C2=C(C=C(C=C2C)C3=CC=CO3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCCCC1NC(=O)C2=C(C=C(C=C2C)C3=CC=CO3)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 { 422, 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 "311.188529040" } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }