PC-Compounds ::= { { id { id cid 53313017 }, 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, 65 }, element { f, f, f, o, 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, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 34, 35, 35, 35, 36 }, aid2 { 36, 36, 36, 23, 34, 33, 35, 37, 65, 37, 11, 15, 18, 11, 13, 40, 12, 15, 12, 16, 14, 38, 39, 17, 41, 42, 22, 19, 20, 28, 43, 44, 25, 45, 23, 46, 24, 47, 23, 24, 27, 26, 48, 49, 26, 50, 51, 29, 30, 52, 53, 54, 31, 55, 32, 56, 33, 57, 33, 58, 59, 60, 61, 62, 63, 64, 37 }, order { single, single, 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, double, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, 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, 65 }, conformers { { x { { 47164, 10, -4 }, { 43504, 10, -4 }, { 57164, 10, -4 }, { 67988, 10, -4 }, { 107988, 10, -4 }, { 69484, 10, -4 }, { 60824, 10, -4 }, { 2269, 10, -3 }, { 35259, 10, -4 }, { 32152, 10, -4 }, { 32152, 10, -4 }, { 37988, 10, -4 }, { 2858, 10, -3 }, { 31687, 10, -4 }, { 2269, 10, -3 }, { 47988, 10, -4 }, { 25008, 10, -4 }, { 1403, 10, -3 }, { 52988, 10, -4 }, { 52988, 10, -4 }, { 67988, 10, -4 }, { 1403, 10, -3 }, { 62988, 10, -4 }, { 62988, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 77988, 10, -4 }, { 28115, 10, -4 }, { 82988, 10, -4 }, { 82988, 10, -4 }, { 92988, 10, -4 }, { 92988, 10, -4 }, { 97988, 10, -4 }, { 62988, 10, -4 }, { 112988, 10, -4 }, { 52164, 10, -4 }, { 60824, 10, -4 }, { 23111, 10, -4 }, { 24755, 10, -4 }, { 41325, 10, -4 }, { 37156, 10, -4 }, { 35512, 10, -4 }, { 19539, 10, -4 }, { 21183, 10, -4 }, { 1403, 10, -3 }, { 49888, 10, -4 }, { 49888, 10, -4 }, { 1403, 10, -3 }, { 66088, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 34008, 10, -4 }, { 30041, 10, -4 }, { 22222, 10, -4 }, { 79888, 10, -4 }, { 79888, 10, -4 }, { 96088, 10, -4 }, { 96088, 10, -4 }, { 57619, 10, -4 }, { 59888, 10, -4 }, { 68358, 10, -4 }, { 118358, 10, -4 }, { 116088, 10, -4 }, { 107619, 10, -4 }, { 74854, 10, -4 } }, y { { 1732, 10, -3 }, { 366, 10, -3 }, { 0, 10, 0 }, { 57678, 10, -4 }, { 74998, 10, -4 }, { 866, 10, -3 }, { 2366, 10, -3 }, { 79998, 10, -4 }, { 92551, 10, -4 }, { 66951, 10, -4 }, { 83046, 10, -4 }, { 74998, 10, -4 }, { 99994, 10, -4 }, { 109499, 10, -4 }, { 69998, 10, -4 }, { 74998, 10, -4 }, { 116942, 10, -4 }, { 84998, 10, -4 }, { 66338, 10, -4 }, { 83658, 10, -4 }, { 74998, 10, -4 }, { 64998, 10, -4 }, { 66338, 10, -4 }, { 83658, 10, -4 }, { 79998, 10, -4 }, { 69998, 10, -4 }, { 74998, 10, -4 }, { 126447, 10, -4 }, { 66338, 10, -4 }, { 83658, 10, -4 }, { 66338, 10, -4 }, { 83658, 10, -4 }, { 74998, 10, -4 }, { 49018, 10, -4 }, { 83658, 10, -4 }, { 866, 10, -3 }, { 1366, 10, -3 }, { 102914, 10, -4 }, { 95115, 10, -4 }, { 93829, 10, -4 }, { 106579, 10, -4 }, { 114378, 10, -4 }, { 119862, 10, -4 }, { 112063, 10, -4 }, { 91198, 10, -4 }, { 60969, 10, -4 }, { 89028, 10, -4 }, { 58798, 10, -4 }, { 89028, 10, -4 }, { 83098, 10, -4 }, { 66898, 10, -4 }, { 124521, 10, -4 }, { 13234, 10, -3 }, { 128373, 10, -4 }, { 60969, 10, -4 }, { 89028, 10, -4 }, { 60969, 10, -4 }, { 89028, 10, -4 }, { 52118, 10, -4 }, { 43648, 10, -4 }, { 45918, 10, -4 }, { 80558, 10, -4 }, { 89028, 10, -4 }, { 86758, 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 { 8, 8, 8, 10, 10, 11, 15, 16, 16, 18, 19, 20, 21, 21, 22, 25, 27, 27, 29, 30, 31, 32 }, aid2 { 11, 15, 18, 12, 15, 12, 22, 19, 20, 25, 23, 24, 23, 24, 26, 26, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 594, 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 9 }, { 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 2 }, { 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 '00000371E07B39800000000000000000000000000001600000003C60 8000000000005801F400001F00100800000C0CC19F163FBE9FCC1E00A80336F76C0082882D3132 A009D8A03E7C988C6EE2C4B99B9430286CD013C8E827B0D0F20EE000010000080000C000020000 100000000000000000'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 "N-butyl-2-[3-methoxy-4-(4-methoxyphenyl)phenyl]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 "2021.05.07" }, value sval "N-butyl-2-[3-methoxy-4-(4-methoxyphenyl)phenyl]-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 "2021.05.07" }, value sval "N-butyl-2-[3-methoxy-4-(4-methoxyphenyl)phenyl]imid azo[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 "2021.05.07" }, value sval "N-butyl-2-[3-methoxy-4-(4-methoxyphenyl)phenyl]imidazo[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 "2021.05.07" }, value sval "N-butyl-2-[3-methoxy-4-(4-methoxyphenyl)phenyl]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 "2021.05.07" }, value sval "butyl-[2-[3-methoxy-4-(4-methoxyphenyl)phenyl]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 "2021.05.07" }, value sval "InChI=1S/C25H27N3O2.C2HF3O2/c1-4-5-15-26-25-24(27-23-8-6-7 -16-28(23)25)19-11-14-21(22(17-19)30-3)18-9-12-20(29-2)13-10-18;3-2(4,5)1(6)7/ h6-14,16-17,26H,4-5,15H2,1-3H3;(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OMQBSVONFBXSKX-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "515.20319087" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H28F3N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "515.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCNC1=C(N=C2N1C=CC=C2)C3=CC(=C(C=C3)C4=CC=C(C=C4)OC)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 "2021.05.07" }, value sval "CCCCNC1=C(N=C2N1C=CC=C2)C3=CC(=C(C=C3)C4=CC=C(C=C4)OC)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 "2021.05.07" }, value fval { 851, 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 "515.20319087" } }, count { heavy-atom 37, 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 } } }