PC-Compounds ::= { { id { id cid 53299535 }, 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, 66, 67, 68, 69, 70, 71, 72, 73 }, element { s, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36 }, aid2 { 21, 27, 36, 36, 36, 30, 35, 37, 73, 37, 11, 14, 20, 11, 15, 42, 12, 14, 12, 18, 16, 17, 38, 39, 25, 19, 40, 41, 21, 43, 44, 22, 45, 46, 26, 28, 23, 47, 48, 24, 49, 50, 51, 32, 52, 53, 33, 54, 55, 29, 34, 29, 56, 30, 57, 30, 31, 31, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 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, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, 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, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 86648, 10, -4 }, { 53249, 10, -4 }, { 56909, 10, -4 }, { 66909, 10, -4 }, { 76648, 10, -4 }, { 7923, 10, -3 }, { 7057, 10, -3 }, { 3135, 10, -3 }, { 43919, 10, -4 }, { 40812, 10, -4 }, { 40812, 10, -4 }, { 46648, 10, -4 }, { 106648, 10, -4 }, { 3135, 10, -3 }, { 3724, 10, -3 }, { 101648, 10, -4 }, { 116648, 10, -4 }, { 56648, 10, -4 }, { 40347, 10, -4 }, { 2269, 10, -3 }, { 91648, 10, -4 }, { 121648, 10, -4 }, { 33669, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 61648, 10, -4 }, { 76648, 10, -4 }, { 61648, 10, -4 }, { 1403, 10, -3 }, { 71648, 10, -4 }, { 71648, 10, -4 }, { 131648, 10, -4 }, { 36775, 10, -4 }, { 5369, 10, -4 }, { 71648, 10, -4 }, { 61909, 10, -4 }, { 7057, 10, -3 }, { 107725, 10, -4 }, { 100822, 10, -4 }, { 31771, 10, -4 }, { 33415, 10, -4 }, { 49986, 10, -4 }, { 100572, 10, -4 }, { 107474, 10, -4 }, { 115572, 10, -4 }, { 122474, 10, -4 }, { 45816, 10, -4 }, { 44173, 10, -4 }, { 2269, 10, -3 }, { 92725, 10, -4 }, { 85822, 10, -4 }, { 122725, 10, -4 }, { 115822, 10, -4 }, { 282, 10, -2 }, { 29843, 10, -4 }, { 2269, 10, -3 }, { 58548, 10, -4 }, { 58548, 10, -4 }, { 866, 10, -3 }, { 74748, 10, -4 }, { 131648, 10, -4 }, { 137848, 10, -4 }, { 131648, 10, -4 }, { 42668, 10, -4 }, { 38701, 10, -4 }, { 30882, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 66279, 10, -4 }, { 68548, 10, -4 }, { 77018, 10, -4 }, { 84599, 10, -4 } }, y { { 3135, 10, -3 }, { 11234, 10, -3 }, { 126, 10, -1 }, { 10868, 10, -3 }, { 1403, 10, -3 }, { 11734, 10, -3 }, { 13234, 10, -3 }, { 3635, 10, -3 }, { 48903, 10, -4 }, { 23303, 10, -4 }, { 39397, 10, -4 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 2635, 10, -3 }, { 56346, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 65851, 10, -4 }, { 4135, 10, -3 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 73294, 10, -4 }, { 3635, 10, -3 }, { 2135, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2635, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 82799, 10, -4 }, { 4135, 10, -3 }, { 5369, 10, -4 }, { 11734, 10, -3 }, { 12234, 10, -3 }, { 54776, 10, -4 }, { 50791, 10, -4 }, { 59266, 10, -4 }, { 51467, 10, -4 }, { 50181, 10, -4 }, { 33905, 10, -4 }, { 3789, 10, -3 }, { 42565, 10, -4 }, { 4655, 10, -3 }, { 62931, 10, -4 }, { 7073, 10, -3 }, { 4755, 10, -3 }, { 46116, 10, -4 }, { 42131, 10, -4 }, { 63437, 10, -4 }, { 59451, 10, -4 }, { 76214, 10, -4 }, { 68415, 10, -4 }, { 1515, 10, -3 }, { 1732, 10, -3 }, { 4538, 10, -3 }, { 2325, 10, -3 }, { 4538, 10, -3 }, { 51131, 10, -4 }, { 57331, 10, -4 }, { 63531, 10, -4 }, { 80873, 10, -4 }, { 88692, 10, -4 }, { 84725, 10, -4 }, { 4672, 10, -3 }, { 4445, 10, -3 }, { 35981, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 12044, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 8, 10, 10, 11, 14, 18, 18, 20, 24, 25, 26, 27, 27, 28 }, aid2 { 11, 14, 20, 12, 14, 12, 25, 26, 28, 24, 29, 29, 30, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.06.29" }, 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 { 563, 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 12 }, { 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 '00000371F07B31804000000000000000000000000001600000003C40 0000000000005801F000001F04100800000C0CC5DF16BFBF9FCC1E08A80336F76C0082882D313A B009D8BA3E7C988C6EE2E4B99B9430286CD013E8E827B0D0B20E10000100000020002000020000 004000000000000000'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-(4-hexylsulfanyl-3-methoxy-phenyl)-6-methyl-imid azo[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-[4-(hexylthio)-3-methoxyphenyl]-6-methyl-3-imida zo[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-(4-hexylsulfanyl-3-methoxyphenyl)-6-methy limidazo[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-(4-hexylsulfanyl-3-methoxyphenyl)-6-methylimidaz o[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-(4-hexylsulfanyl-3-methoxy-phenyl)-6-methyl-imid azo[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-[4-(hexylthio)-3-methoxy-phenyl]-6-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 "2021.05.07" }, value sval "InChI=1S/C25H35N3OS.C2HF3O2/c1-5-7-9-10-16-30-22-13-12-20( 17-21(22)29-4)24-25(26-15-8-6-2)28-18-19(3)11-14-23(28)27-24;3-2(4,5)1(6)7/h11 -14,17-18,26H,5-10,15-16H2,1-4H3;(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 "JIOGAGCTWKUOSY-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 "539.24294768" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H36F3N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "539.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCSC1=C(C=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)NCCCC)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 "CCCCCCSC1=C(C=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)NCCCC)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 { 101, 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 "539.24294768" } }, 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 } } }