PC-Compounds ::= { { id { id cid 53312847 }, 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, 63, 64 }, element { f, f, f, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 34, 35 }, aid2 { 35, 35, 35, 33, 34, 36, 64, 36, 10, 12, 16, 10, 13, 39, 11, 12, 11, 15, 17, 14, 37, 38, 18, 40, 41, 20, 23, 21, 42, 19, 43, 24, 44, 45, 21, 28, 22, 46, 47, 25, 27, 26, 48, 49, 50, 51, 26, 52, 53, 29, 30, 54, 55, 56, 31, 57, 32, 58, 33, 59, 33, 60, 61, 62, 63, 36 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 41909, 10, -4 }, { 38249, 10, -4 }, { 51909, 10, -4 }, { 91648, 10, -4 }, { 6423, 10, -3 }, { 5557, 10, -3 }, { 3135, 10, -3 }, { 43919, 10, -4 }, { 40812, 10, -4 }, { 40812, 10, -4 }, { 46648, 10, -4 }, { 3135, 10, -3 }, { 3724, 10, -3 }, { 40347, 10, -4 }, { 56648, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 33669, 10, -4 }, { 1403, 10, -3 }, { 61648, 10, -4 }, { 1403, 10, -3 }, { 71648, 10, -4 }, { 61648, 10, -4 }, { 36775, 10, -4 }, { 76648, 10, -4 }, { 71648, 10, -4 }, { 76648, 10, -4 }, { 5369, 10, -4 }, { 86648, 10, -4 }, { 71648, 10, -4 }, { 91648, 10, -4 }, { 76648, 10, -4 }, { 86648, 10, -4 }, { 101648, 10, -4 }, { 46909, 10, -4 }, { 5557, 10, -3 }, { 31771, 10, -4 }, { 33415, 10, -4 }, { 49986, 10, -4 }, { 45816, 10, -4 }, { 44173, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 282, 10, -2 }, { 29843, 10, -4 }, { 58548, 10, -4 }, { 866, 10, -3 }, { 58548, 10, -4 }, { 42668, 10, -4 }, { 38701, 10, -4 }, { 30882, 10, -4 }, { 82848, 10, -4 }, { 74748, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 89748, 10, -4 }, { 65448, 10, -4 }, { 97848, 10, -4 }, { 73548, 10, -4 }, { 101648, 10, -4 }, { 107848, 10, -4 }, { 101648, 10, -4 }, { 69599, 10, -4 } }, y { { 1732, 10, -3 }, { 366, 10, -3 }, { 0, 10, 0 }, { 49848, 10, -4 }, { 866, 10, -3 }, { 2366, 10, -3 }, { 98149, 10, -4 }, { 110702, 10, -4 }, { 85102, 10, -4 }, { 101196, 10, -4 }, { 93149, 10, -4 }, { 88149, 10, -4 }, { 118145, 10, -4 }, { 12765, 10, -3 }, { 93149, 10, -4 }, { 103149, 10, -4 }, { 83149, 10, -4 }, { 135093, 10, -4 }, { 88149, 10, -4 }, { 84489, 10, -4 }, { 98149, 10, -4 }, { 84489, 10, -4 }, { 101809, 10, -4 }, { 144598, 10, -4 }, { 93149, 10, -4 }, { 101809, 10, -4 }, { 75828, 10, -4 }, { 83149, 10, -4 }, { 75828, 10, -4 }, { 67168, 10, -4 }, { 67168, 10, -4 }, { 58508, 10, -4 }, { 58508, 10, -4 }, { 49848, 10, -4 }, { 866, 10, -3 }, { 1366, 10, -3 }, { 121065, 10, -4 }, { 113266, 10, -4 }, { 11198, 10, -3 }, { 12473, 10, -3 }, { 132529, 10, -4 }, { 109349, 10, -4 }, { 76949, 10, -4 }, { 138013, 10, -4 }, { 130214, 10, -4 }, { 79119, 10, -4 }, { 101249, 10, -4 }, { 107179, 10, -4 }, { 142672, 10, -4 }, { 150491, 10, -4 }, { 146524, 10, -4 }, { 93149, 10, -4 }, { 107179, 10, -4 }, { 88518, 10, -4 }, { 80049, 10, -4 }, { 7778, 10, -3 }, { 81198, 10, -4 }, { 67168, 10, -4 }, { 67168, 10, -4 }, { 53139, 10, -4 }, { 43648, 10, -4 }, { 49848, 10, -4 }, { 56048, 10, -4 }, { 1176, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 7, 9, 9, 10, 12, 15, 15, 16, 17, 19, 20, 22, 23, 25, 27, 27, 29, 30, 31, 32 }, aid2 { 10, 12, 16, 11, 12, 11, 17, 20, 23, 21, 19, 21, 22, 25, 26, 26, 29, 30, 31, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 576, 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 "2021.10.14" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B31800000000000000000000000000001600000003C60 8000000000005801F400001F00100800000C0CC19F163FBE9FCC1E00A80336F76C0082882D3132 A009D8A03E7C988C6EE2C4B99B9430286CD013C8E82790C0F00EA0000200000000004000040000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-butyl-2-[3-(4-methoxyphenyl)phenyl]-7-methyl-imidazo[1,2 -a]pyridin-3-amine;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-butyl-2-[3-(4-methoxyphenyl)phenyl]-7-methyl-3-imidazo[1 ,2-a]pyridinamine;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-butyl-2-[3-(4-methoxyphenyl)phenyl]-7-methylimida zo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-butyl-2-[3-(4-methoxyphenyl)phenyl]-7-methylimidazo[1,2- a]pyridin-3-amine;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-butyl-2-[3-(4-methoxyphenyl)phenyl]-7-methyl-imidazo[1,2 -a]pyridin-3-amine;2,2,2-tris(fluoranyl)ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "butyl-[2-[3-(4-methoxyphenyl)phenyl]-7-methyl-imidazo[1,2- a]pyridin-3-yl]amine;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H27N3O.C2HF3O2/c1-4-5-14-26-25-24(27-23-16-18( 2)13-15-28(23)25)21-8-6-7-20(17-21)19-9-11-22(29-3)12-10-19;3-2(4,5)1(6)7/h6-1 3,15-17,26H,4-5,14H2,1-3H3;(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KKNXHCDMPCPAGR-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "499.20827625" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H28F3N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "499.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCNC1=C(N=C2N1C=CC(=C2)C)C3=CC=CC(=C3)C4=CC=C(C=C4)OC.C( =O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCNC1=C(N=C2N1C=CC(=C2)C)C3=CC=CC(=C3)C4=CC=C(C=C4)OC.C( =O)(C(F)(F)F)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 759, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "499.20827625" } }, count { heavy-atom 36, 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 2, tautomers -1 } } }