PC-Compounds ::= { { id { id cid 69761275 }, 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, 58, 59, 60, 61, 62 }, 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, 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, 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, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 20, 20, 24, 55, 27, 28, 5, 6, 7, 8, 9, 33, 34, 10, 11, 35, 36, 37, 38, 39, 40, 13, 41, 42, 14, 43, 15, 44, 14, 15, 16, 17, 18, 45, 46, 19, 20, 47, 21, 48, 22, 49, 50, 51, 52, 23, 53, 23, 54, 56, 25, 27, 26, 57, 28, 29, 58, 30, 31, 59, 32, 60, 32, 61, 62 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 16, above 12, top 19, bottom 20, below 47, 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, 58, 59, 60, 61, 62 }, 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 }, { 133263, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 89962, 10, -4 }, { 141923, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 141923, 10, -4 }, { 150583, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 150583, 10, -4 }, { 159244, 10, -4 }, { 159244, 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 }, { 137248, 10, -4 }, { 129278, 10, -4 }, { 98622, 10, -4 }, { 112651, 10, -4 }, { 84592, 10, -4 }, { 98622, 10, -4 }, { 75932, 10, -4 }, { 136554, 10, -4 }, { 150583, 10, -4 }, { 87501, 10, -4 }, { 81301, 10, -4 }, { 75101, 10, -4 }, { 150583, 10, -4 }, { 164613, 10, -4 }, { 63981, 10, -4 }, { 164613, 10, -4 }, { 4666, 10, -3 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { 0, 10, 0 }, { 15, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { 0, 10, 0 }, { 366, 10, -3 }, { -1366, 10, -3 }, { -5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { -1, 10, 0 }, { -0, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 15347, 10, -4 }, { -5347, 10, -4 }, { 10208, 10, -4 }, { -208, 10, -4 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { 56, 10, -3 }, { 903, 10, -3 }, { 676, 10, -3 }, { -1056, 10, -3 }, { -1903, 10, -3 }, { -1676, 10, -3 }, { -251, 10, -4 }, { -251, 10, -4 }, { -112, 10, -2 }, { 131, 10, -2 }, { -31, 10, -2 }, { 212, 10, -2 }, { 181, 10, -2 }, { -231, 10, -2 }, { 12, 10, -2 }, { 25, 10, -1 }, { 312, 10, -2 }, { 25, 10, -1 }, { -312, 10, -2 }, { -69, 10, -2 }, { 212, 10, -2 }, { -231, 10, -2 }, { 212, 10, -2 }, { -31, 10, -2 }, { 21546, 10, -4 }, { -11546, 10, -4 }, { 13329, 10, -4 }, { -3329, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 10, 11, 12, 12, 13, 13, 16, 17, 18, 21, 22, 24, 24, 25, 26, 26, 28, 29, 30, 31 }, aid2 { 27, 28, 10, 11, 14, 15, 14, 15, 17, 18, 19, 21, 22, 23, 23, 25, 27, 26, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 588, 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 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 '00000371E07B20000000000000000000000000000000000000003C60 C1000000000000B1F400001E00100000000F08C19E043EC0F2C81000A803357754008280203112 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-dimethyl-3-phenyl-propyl)phenyl]-N-(3-quinolyl)p ropanamide" }, { 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-methyl-4-phenylbutan-2-yl)phenyl]-N-(3-quinolinyl) propanamide" }, { 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-methyl-4-phenylbutan-2-yl)phenyl]-N-quinoli n-3-ylpropanamide" }, { 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-methyl-4-phenylbutan-2-yl)phenyl]-N-quinolin-3-ylp ropanamide" }, { 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-methyl-4-phenyl-butan-2-yl)phenyl]-N-quinolin-3-yl -propanamide" }, { 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-(1,1-dimethyl-3-phenyl-propyl)phenyl]-N-(3-quinolyl)p ropionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H30N2O/c1-21(28(32)31-26-19-24-11-7-8-12-27(24 )30-20-26)23-13-15-25(16-14-23)29(2,3)18-17-22-9-5-4-6-10-22/h4-16,19-21H,17-1 8H2,1-3H3,(H,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MUAGRNGNBOHKMM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 77, 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 "422.235813585" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H30N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "422.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=C(C=C1)C(C)(C)CCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4 N=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=C(C=C1)C(C)(C)CCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4 N=C3" }, { 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 "422.235813585" } }, count { heavy-atom 32, 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 } } }