PC-Compounds ::= { { id { id cid 69761840 }, 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 }, 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, 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, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 18, 18, 20, 51, 24, 25, 5, 6, 8, 9, 7, 30, 31, 11, 12, 10, 32, 33, 34, 35, 36, 37, 38, 39, 17, 40, 41, 14, 42, 15, 43, 14, 15, 16, 44, 45, 18, 19, 46, 47, 48, 49, 21, 50, 22, 24, 52, 53, 23, 54, 25, 26, 55, 27, 28, 56, 29, 57, 29, 58, 59 }, 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, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 16, above 13, top 18, bottom 19, below 46, 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 }, conformers { { x { { 72641, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 115942, 10, -4 }, { 124603, 10, -4 }, { 107282, 10, -4 }, { 133263, 10, -4 }, { 120942, 10, -4 }, { 110942, 10, -4 }, { 141923, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 150583, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 89962, 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 }, { 137248, 10, -4 }, { 129278, 10, -4 }, { 126312, 10, -4 }, { 124042, 10, -4 }, { 115573, 10, -4 }, { 105573, 10, -4 }, { 107842, 10, -4 }, { 116312, 10, -4 }, { 137938, 10, -4 }, { 145908, 10, -4 }, { 112651, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 84592, 10, -4 }, { 75932, 10, -4 }, { 153683, 10, -4 }, { 155953, 10, -4 }, { 147483, 10, -4 }, { 75932, 10, -4 }, { 63981, 10, -4 }, { 95331, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { -817, 10, -3 }, { 683, 10, -3 }, { -1317, 10, -3 }, { -1317, 10, -3 }, { -1817, 10, -3 }, { -817, 10, -3 }, { -1317, 10, -3 }, { -451, 10, -3 }, { -2183, 10, -3 }, { -1817, 10, -3 }, { 183, 10, -3 }, { -1317, 10, -3 }, { 183, 10, -3 }, { 683, 10, -3 }, { -817, 10, -3 }, { 683, 10, -3 }, { -1317, 10, -3 }, { 183, 10, -3 }, { 1683, 10, -3 }, { 183, 10, -3 }, { 2183, 10, -3 }, { 683, 10, -3 }, { 183, 10, -3 }, { -817, 10, -3 }, { -817, 10, -3 }, { 7177, 10, -4 }, { -13516, 10, -4 }, { 2038, 10, -4 }, { -8378, 10, -4 }, { -22919, 10, -4 }, { -22919, 10, -4 }, { -842, 10, -3 }, { -842, 10, -3 }, { -761, 10, -3 }, { 86, 10, -3 }, { -141, 10, -3 }, { -1873, 10, -3 }, { -272, 10, -2 }, { -2493, 10, -3 }, { -22919, 10, -4 }, { -22919, 10, -4 }, { 493, 10, -3 }, { -1937, 10, -3 }, { 1303, 10, -3 }, { -1127, 10, -3 }, { 993, 10, -3 }, { -18539, 10, -4 }, { -1007, 10, -3 }, { -7801, 10, -4 }, { 1993, 10, -3 }, { 1303, 10, -3 }, { 1873, 10, -3 }, { 2803, 10, -3 }, { 1303, 10, -3 }, { -1127, 10, -3 }, { 13376, 10, -4 }, { -19716, 10, -4 }, { 5159, 10, -4 }, { -11499, 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, 11, 12, 13, 13, 16, 20, 20, 22, 23, 23, 25, 26, 27, 28 }, aid2 { 24, 25, 11, 12, 14, 15, 14, 15, 19, 22, 24, 23, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 535, 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 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 '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-dimethylpentyl)phenyl]-N-(3-quinolyl)but-3-enami de" }, { 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-methylhexan-2-yl)phenyl]-N-(3-quinolinyl)-3-butena mide" }, { 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-methylhexan-2-yl)phenyl]-N-quinolin-3-ylbut -3-enamide" }, { 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-methylhexan-2-yl)phenyl]-N-quinolin-3-ylbut-3-enam ide" }, { 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-methylhexan-2-yl)phenyl]-N-quinolin-3-yl-but-3-ena mide" }, { 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-dimethylpentyl)phenyl]-N-(3-quinolyl)but-3-enami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H30N2O/c1-5-7-16-26(3,4)21-14-12-19(13-15-21)2 3(6-2)25(29)28-22-17-20-10-8-9-11-24(20)27-18-22/h6,8-15,17-18,23H,2,5,7,16H2, 1,3-4H3,(H,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FXEJXLWDVORFIX-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 "386.235813585" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H30N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC(C)(C)C1=CC=C(C=C1)C(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 "CCCCC(C)(C)C1=CC=C(C=C1)C(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 "386.235813585" } }, 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 } } }