PC-Compounds ::= { { id { id cid 69762721 }, 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 }, element { 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, 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, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 17, 17, 18, 46, 21, 22, 5, 6, 7, 8, 12, 27, 28, 9, 10, 29, 30, 31, 32, 33, 34, 14, 35, 15, 36, 13, 14, 15, 37, 38, 39, 16, 17, 40, 41, 42, 43, 44, 45, 19, 21, 20, 47, 22, 23, 48, 24, 25, 49, 26, 50, 26, 51, 52 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 11, top 16, bottom 17, below 40, 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 }, conformers { { x { { 72641, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 115942, 10, -4 }, { 124603, 10, -4 }, { 107282, 10, -4 }, { 120942, 10, -4 }, { 110942, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 133263, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 120617, 10, -4 }, { 128588, 10, -4 }, { 126312, 10, -4 }, { 124042, 10, -4 }, { 115573, 10, -4 }, { 105573, 10, -4 }, { 107842, 10, -4 }, { 116312, 10, -4 }, { 112651, 10, -4 }, { 98622, 10, -4 }, { 136363, 10, -4 }, { 138632, 10, -4 }, { 130163, 10, -4 }, { 75932, 10, -4 }, { 98622, 10, -4 }, { 84592, 10, -4 }, { 87501, 10, -4 }, { 81301, 10, -4 }, { 75101, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { -567, 10, -3 }, { 933, 10, -3 }, { -1067, 10, -3 }, { -1067, 10, -3 }, { -1567, 10, -3 }, { -567, 10, -3 }, { -201, 10, -3 }, { -1933, 10, -3 }, { 433, 10, -3 }, { -1067, 10, -3 }, { 433, 10, -3 }, { -1067, 10, -3 }, { 933, 10, -3 }, { 933, 10, -3 }, { -567, 10, -3 }, { 1933, 10, -3 }, { 433, 10, -3 }, { 433, 10, -3 }, { 933, 10, -3 }, { 433, 10, -3 }, { -567, 10, -3 }, { -567, 10, -3 }, { 9677, 10, -4 }, { -11016, 10, -4 }, { 4538, 10, -4 }, { -5878, 10, -4 }, { -20419, 10, -4 }, { -20419, 10, -4 }, { -511, 10, -3 }, { 336, 10, -3 }, { 109, 10, -3 }, { -1623, 10, -3 }, { -247, 10, -2 }, { -2243, 10, -3 }, { 743, 10, -3 }, { -1687, 10, -3 }, { -16039, 10, -4 }, { -757, 10, -3 }, { -5301, 10, -4 }, { 1243, 10, -3 }, { 1553, 10, -3 }, { -877, 10, -3 }, { 1933, 10, -3 }, { 2553, 10, -3 }, { 1933, 10, -3 }, { 1553, 10, -3 }, { 1553, 10, -3 }, { -877, 10, -3 }, { 15876, 10, -4 }, { -17216, 10, -4 }, { 7659, 10, -4 }, { -8999, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 9, 10, 11, 11, 13, 18, 18, 19, 20, 20, 22, 23, 24, 25 }, aid2 { 21, 22, 9, 10, 14, 15, 14, 15, 16, 19, 21, 20, 22, 23, 24, 25, 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 { 467, 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 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 '00000371E07B20000000000000000000000000000000000000003C60 80000000000000B1F400001E00100000000F08C19E043EC0F2C81000A803357754008280203112 2008D8213874980860F2C09591942008609400C8C8071888C08FC0000000000200008000000000 040000000000000000'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 "2-[4-(1,1-dimethylpropyl)phenyl]-N-(3-quinolyl)propanamide" }, { 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 "2-[4-(2-methylbutan-2-yl)phenyl]-N-(3-quinolinyl)propanami de" }, { 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 "2-[4-(2-methylbutan-2-yl)phenyl]-N-quinolin-3-ylpro panamide" }, { 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 "2-[4-(2-methylbutan-2-yl)phenyl]-N-quinolin-3-ylpropanamide" }, { 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 "2-[4-(2-methylbutan-2-yl)phenyl]-N-quinolin-3-yl-propanami de" }, { 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 "2-(4-tert-amylphenyl)-N-(3-quinolyl)propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H26N2O/c1-5-23(3,4)19-12-10-17(11-13-19)16(2)2 2(26)25-20-14-18-8-6-7-9-21(18)24-15-20/h6-16H,5H2,1-4H3,(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YORZNRXXBVMHFH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 63, 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 "346.204513457" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H26N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "346.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)(C)C1=CC=C(C=C1)C(C)C(=O)NC2=CC3=CC=CC=C3N=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)(C)C1=CC=C(C=C1)C(C)C(=O)NC2=CC3=CC=CC=C3N=C2" }, { 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 { 42, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "346.204513457" } }, count { heavy-atom 26, 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 } } }