PC-Compounds ::= { { id { id cid 24686765 }, 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, 57 }, element { 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 9, 26, 29, 5, 6, 33, 9, 13, 36, 8, 9, 30, 7, 31, 32, 10, 34, 35, 11, 12, 14, 15, 20, 37, 21, 38, 16, 17, 24, 39, 25, 40, 18, 41, 19, 42, 22, 27, 22, 28, 23, 43, 23, 44, 45, 46, 26, 47, 26, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 8, bottom 9, below 30, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 31951, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 31951, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 3732, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -25, 10, -1 }, { 5, 10, 0 }, { -5, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { -5, 10, 0 }, { -5, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { -55, 10, -1 }, { 5, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { -55, 10, -1 }, { -55, 10, -1 }, { 55, 10, -1 }, { -38, 10, -2 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { -81, 10, -2 }, { 11077, 10, -4 }, { 4174, 10, -4 }, { -219, 10, -2 }, { 81, 10, -2 }, { -162, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { -369, 10, -2 }, { -369, 10, -2 }, { 162, 10, -2 }, { -81, 10, -2 }, { -612, 10, -2 }, { 81, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { -49631, 10, -4 }, { -581, 10, -2 }, { -60369, 10, -4 }, { -60369, 10, -4 }, { -581, 10, -2 }, { -49631, 10, -4 }, { 60369, 10, -4 }, { 581, 10, -2 }, { 49631, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 8, 8, 10, 10, 11, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25 }, aid2 { 9, 11, 12, 14, 15, 20, 21, 16, 17, 24, 25, 18, 19, 22, 22, 23, 23, 26, 26 } } } } } }, 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 { 473, 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 8 }, { 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 '00000371E07B30000000000000000000000000000000000000003060 C0000000000000015000001E00100000000C2CC1980632C682C004008802255250008208002122 000888818E6C880C6632C4B5BB94302864D411C8E80798C8C08E20000240000000004000048000 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-(3,5-dimethylphenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2 -phenyl-acetamide" }, { 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-(3,5-dimethylphenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2 -phenylacetamide" }, { 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-(3,5-dimethylphenyl)-2-[2-(4-methoxyphenyl)ethyla mino]-2-phenylacetamide" }, { 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-(3,5-dimethylphenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2 -phenylacetamide" }, { 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-(3,5-dimethylphenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2 -phenyl-ethanamide" }, { 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-(3,5-dimethylphenyl)-2-[2-(4-methoxyphenyl)ethylamino]-2 -phenyl-acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H28N2O2/c1-18-15-19(2)17-22(16-18)27-25(28)24( 21-7-5-4-6-8-21)26-14-13-20-9-11-23(29-3)12-10-20/h4-12,15-17,24,26H,13-14H2,1 -3H3,(H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GVXRDZHLNKCMEZ-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 { 51, 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 "388.215078140" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H28N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "388.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC(=C1)NC(=O)C(C2=CC=CC=C2)NCCC3=CC=C(C=C3)OC)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=CC(=CC(=C1)NC(=O)C(C2=CC=CC=C2)NCCC3=CC=C(C=C3)OC)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 { 504, 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 "388.215078140" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }