PC-Compound ::= { id { id cid 4794178 }, 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 }, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 15, 9, 15, 36, 17, 19, 5, 6, 7, 8, 9, 10, 26, 27, 28, 29, 30, 31, 25, 32, 33, 11, 12, 34, 13, 35, 13, 37, 38, 15, 16, 18, 17, 20, 21, 19, 39, 24, 22, 40, 23, 41, 23, 42, 43, 44, 45, 46 }, order { double, single, single, single, single, double, 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, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 72241, 10, -4 }, { 72241, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 3732, 10, -3 }, { 3903, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 18291, 10, -4 }, { 2056, 10, -3 }, { 2903, 10, -3 }, { 3676, 10, -3 }, { 28291, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 72169, 10, -4 }, { 72169, 10, -4 }, { 86659, 10, -4 }, { 86659, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 } }, y { { -2673, 10, -4 }, { -2673, 10, -4 }, { 32327, 10, -4 }, { -12673, 10, -4 }, { -17673, 10, -4 }, { -7673, 10, -4 }, { -21334, 10, -4 }, { -4013, 10, -4 }, { -12673, 10, -4 }, { -27673, 10, -4 }, { -17673, 10, -4 }, { -32673, 10, -4 }, { -27673, 10, -4 }, { 12327, 10, -4 }, { 2327, 10, -4 }, { 17327, 10, -4 }, { 27327, 10, -4 }, { 17327, 10, -4 }, { 27327, 10, -4 }, { 1198, 10, -3 }, { 32673, 10, -4 }, { 17118, 10, -4 }, { 27535, 10, -4 }, { 32327, 10, -4 }, { -7113, 10, -4 }, { -2304, 10, -4 }, { -4573, 10, -4 }, { -13043, 10, -4 }, { -18234, 10, -4 }, { -26703, 10, -4 }, { -24434, 10, -4 }, { 1356, 10, -4 }, { -913, 10, -4 }, { -30773, 10, -4 }, { -14573, 10, -4 }, { 427, 10, -4 }, { -38873, 10, -4 }, { -30773, 10, -4 }, { 14227, 10, -4 }, { 578, 10, -3 }, { 38873, 10, -4 }, { 13998, 10, -4 }, { 30656, 10, -4 }, { 37696, 10, -4 }, { 35427, 10, -4 }, { 26957, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 9, 10, 11, 12, 14, 14, 16, 16, 17, 18, 20, 21, 22 }, aid2 { 17, 19, 9, 10, 11, 12, 13, 13, 16, 18, 17, 20, 21, 19, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 442, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value binary '00000371E07B20000000000000000000000000000000000000003C6080 000000000000B1F400001E00100000000E08819E0032C0F2C81000A80325725400828020250220 0898213064D80820F2C09591842108609400C8C9871C88C08F8000000000020000000000000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "N-(2-tert-butylphenyl)-2-methyl-quinoline-4-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "N-(2-tert-butylphenyl)-2-methyl-4-quinolinecarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "N-(2-tert-butylphenyl)-2-methylquinoline-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "N-(2-tert-butylphenyl)-2-methyl-quinoline-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "N-(2-tert-butylphenyl)-2-methyl-cinchoninamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "InChI=1S/C21H22N2O/c1-14-13-16(15-9-5-7-11-18(15)22-14)20(24 )23-19-12-8-6-10-17(19)21(2,3)4/h5-13H,1-4H3,(H,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "DOERJHZXNIEJLB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.04.04" }, value fval { 51, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 318173213, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C21H22N2O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 31841218, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CC1=NC2=CC=CC=C2C(=C1)C(=O)NC3=CC=CC=C3C(C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CC1=NC2=CC=CC=C2C(=C1)C(=O)NC3=CC=CC=C3C(C)(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 42, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 318173213, 10, -6 } } }, count { heavy-atom 24, 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 2 } }