PC-Compounds ::= { { id { id cid 69761274 }, 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 }, 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, 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, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 19, 19, 20, 52, 23, 24, 5, 6, 7, 29, 8, 30, 31, 12, 32, 33, 10, 11, 9, 34, 35, 17, 36, 37, 14, 38, 15, 39, 40, 41, 42, 14, 15, 16, 43, 44, 18, 45, 46, 47, 48, 49, 19, 50, 51, 21, 24, 22, 53, 23, 25, 26, 54, 27, 55, 28, 56, 28, 57, 58 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 29, 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 }, conformers { { x { { 72641, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 124603, 10, -4 }, { 133263, 10, -4 }, { 124603, 10, -4 }, { 115942, 10, -4 }, { 141923, 10, -4 }, { 150583, 10, -4 }, { 115942, 10, -4 }, { 107282, 10, -4 }, { 133263, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 159244, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 129972, 10, -4 }, { 129278, 10, -4 }, { 137248, 10, -4 }, { 122482, 10, -4 }, { 118497, 10, -4 }, { 145908, 10, -4 }, { 137938, 10, -4 }, { 146598, 10, -4 }, { 154569, 10, -4 }, { 121312, 10, -4 }, { 107282, 10, -4 }, { 136363, 10, -4 }, { 138632, 10, -4 }, { 130163, 10, -4 }, { 107282, 10, -4 }, { 93252, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 162344, 10, -4 }, { 164613, 10, -4 }, { 156144, 10, -4 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { -19827, 10, -4 }, { -4827, 10, -4 }, { -24827, 10, -4 }, { 10173, 10, -4 }, { 5173, 10, -4 }, { 20173, 10, -4 }, { 5173, 10, -4 }, { 10173, 10, -4 }, { 5173, 10, -4 }, { -4827, 10, -4 }, { 10173, 10, -4 }, { 25173, 10, -4 }, { -4827, 10, -4 }, { -9827, 10, -4 }, { 5173, 10, -4 }, { -9827, 10, -4 }, { 10173, 10, -4 }, { -4827, 10, -4 }, { -9827, 10, -4 }, { -9827, 10, -4 }, { -4827, 10, -4 }, { -9827, 10, -4 }, { -19827, 10, -4 }, { -19827, 10, -4 }, { -448, 10, -3 }, { -25173, 10, -4 }, { -9619, 10, -4 }, { -20035, 10, -4 }, { 13273, 10, -4 }, { 424, 10, -4 }, { 424, 10, -4 }, { 25999, 10, -4 }, { 19097, 10, -4 }, { 14923, 10, -4 }, { 14923, 10, -4 }, { 424, 10, -4 }, { 424, 10, -4 }, { -7927, 10, -4 }, { 16373, 10, -4 }, { 19804, 10, -4 }, { 28273, 10, -4 }, { 30543, 10, -4 }, { -16027, 10, -4 }, { 8273, 10, -4 }, { -14576, 10, -4 }, { -14576, 10, -4 }, { 4804, 10, -4 }, { 13273, 10, -4 }, { 15543, 10, -4 }, { -77, 10, -4 }, { -77, 10, -4 }, { 1373, 10, -4 }, { 1373, 10, -4 }, { -22927, 10, -4 }, { 172, 10, -3 }, { -31373, 10, -4 }, { -6498, 10, -4 }, { -23156, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 7, 7, 10, 11, 13, 13, 20, 20, 21, 22, 22, 23, 25, 26, 27 }, aid2 { 23, 24, 6, 10, 11, 14, 15, 14, 15, 21, 24, 22, 23, 25, 26, 27, 28, 28 } } } } } }, 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 { 458, 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 9 }, { 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 80000000000000B1F400001E00100000000D08C19E043EC0F2C81000A803357754008280203112 2008D8213874980860F2C09191942008609400C8C8071888C08EC0000000000200008000000000 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 "3-[4-(1-ethylpentyl)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 "3-(4-heptan-3-ylphenyl)-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 "3-(4-heptan-3-ylphenyl)-N-quinolin-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 "3-(4-heptan-3-ylphenyl)-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 "3-(4-heptan-3-ylphenyl)-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 "3-[4-(1-ethylpentyl)phenyl]-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/C25H30N2O/c1-3-5-8-20(4-2)21-14-11-19(12-15-21)13 -16-25(28)27-23-17-22-9-6-7-10-24(22)26-18-23/h6-7,9-12,14-15,17-18,20H,3-5,8, 13,16H2,1-2H3,(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 "YEELMQVJJZDHPM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 71, 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 "374.235813585" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H30N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "374.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC(CC)C1=CC=C(C=C1)CCC(=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 "CCCCC(CC)C1=CC=C(C=C1)CCC(=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 "374.235813585" } }, count { heavy-atom 28, 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 } } }