PC-Compounds ::= { { id { id cid 69777541 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 15, 7, 10, 11, 15, 18, 45, 21, 22, 6, 7, 27, 28, 8, 9, 29, 30, 31, 32, 33, 34, 35, 36, 37, 12, 13, 38, 39, 40, 14, 15, 16, 41, 17, 42, 17, 43, 44, 20, 22, 20, 21, 23, 46, 24, 47, 25, 48, 26, 49, 26, 50, 51 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 72641, 10, -4 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 92516, 10, -4 }, { 96501, 10, -4 }, { 112651, 10, -4 }, { 104728, 10, -4 }, { 100742, 10, -4 }, { 101082, 10, -4 }, { 107282, 10, -4 }, { 113482, 10, -4 }, { 119042, 10, -4 }, { 121312, 10, -4 }, { 112842, 10, -4 }, { 78201, 10, -4 }, { 75932, 10, -4 }, { 84401, 10, -4 }, { 103991, 10, -4 }, { 75932, 10, -4 }, { 103991, 10, -4 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { 0, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { -5, 10, -1 }, { -15, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { -3, 10, 0 }, { -15, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { 3, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 15347, 10, -4 }, { -5347, 10, -4 }, { 10208, 10, -4 }, { -208, 10, -4 }, { -13923, 10, -4 }, { -20826, 10, -4 }, { -231, 10, -2 }, { -6077, 10, -4 }, { 826, 10, -4 }, { -3, 10, 0 }, { -362, 10, -2 }, { -3, 10, 0 }, { -20369, 10, -4 }, { -119, 10, -2 }, { -9631, 10, -4 }, { 369, 10, -4 }, { -81, 10, -2 }, { -10369, 10, -4 }, { 119, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 362, 10, -2 }, { 212, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 10, 10, 12, 13, 14, 16, 18, 18, 19, 19, 19, 21, 23, 24, 25 }, aid2 { 21, 22, 12, 13, 14, 16, 17, 17, 20, 22, 20, 21, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 453, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B20000000000000000000000000000000000000003C60 80000000000000B1F400001E00100000000D08C19E043EC0F3C81000A803357754008280203512 2008D8213874D80860FAC0D591942188609400C8C9C71888808E00000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[isopentyl(methyl)amino]-N-(3-quinolyl)benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[methyl(3-methylbutyl)amino]-N-(3-quinolinyl)benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[methyl(3-methylbutyl)amino]-N-quinolin-3-ylbenza mide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[methyl(3-methylbutyl)amino]-N-quinolin-3-ylbenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[methyl(3-methylbutyl)amino]-N-quinolin-3-yl-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[isoamyl(methyl)amino]-N-(3-quinolyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H25N3O/c1-16(2)12-13-25(3)21-11-7-5-9-19(21)22 (26)24-18-14-17-8-4-6-10-20(17)23-15-18/h4-11,14-16H,12-13H2,1-3H3,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XZUBKSVZYHYJKG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 48, 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 "347.199762429" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H25N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "347.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CCN(C)C1=CC=CC=C1C(=O)NC2=CC3=CC=CC=C3N=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CCN(C)C1=CC=CC=C1C(=O)NC2=CC3=CC=CC=C3N=C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 452, 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 "347.199762429" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }