PC-Compounds ::= { { id { id cid 24891788 }, 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, 74, 75, 76, 77 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 31, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38 }, aid2 { 27, 33, 38, 38, 38, 30, 37, 39, 77, 39, 11, 17, 51, 17, 19, 21, 18, 19, 12, 13, 40, 14, 41, 42, 15, 43, 44, 16, 45, 46, 16, 47, 48, 49, 50, 18, 20, 22, 25, 26, 24, 52, 23, 53, 24, 29, 54, 27, 55, 28, 56, 30, 30, 57, 58, 59, 60, 32, 33, 61, 62, 34, 63, 64, 65, 66, 35, 67, 68, 36, 69, 70, 71, 72, 73, 74, 75, 76, 39 }, order { single, single, single, single, single, single, single, single, single, 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, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, 74, 75, 76, 77 }, conformers { { x { { 127987, 10, -4 }, { 0, 10, 0 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 137987, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 95258, 10, -4 }, { 82689, 10, -4 }, { 92151, 10, -4 }, { 88579, 10, -4 }, { 91686, 10, -4 }, { 78794, 10, -4 }, { 85007, 10, -4 }, { 72116, 10, -4 }, { 75222, 10, -4 }, { 92151, 10, -4 }, { 97987, 10, -4 }, { 82689, 10, -4 }, { 107987, 10, -4 }, { 74028, 10, -4 }, { 74028, 10, -4 }, { 65368, 10, -4 }, { 65368, 10, -4 }, { 112987, 10, -4 }, { 112987, 10, -4 }, { 122987, 10, -4 }, { 122987, 10, -4 }, { 56708, 10, -4 }, { 127987, 10, -4 }, { 127987, 10, -4 }, { 122987, 10, -4 }, { 122987, 10, -4 }, { 127987, 10, -4 }, { 122987, 10, -4 }, { 127987, 10, -4 }, { 142987, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 86653, 10, -4 }, { 97155, 10, -4 }, { 95511, 10, -4 }, { 7353, 10, -3 }, { 81107, 10, -4 }, { 90271, 10, -4 }, { 82695, 10, -4 }, { 66646, 10, -4 }, { 6829, 10, -3 }, { 75017, 10, -4 }, { 69084, 10, -4 }, { 101324, 10, -4 }, { 74028, 10, -4 }, { 74028, 10, -4 }, { 59999, 10, -4 }, { 109887, 10, -4 }, { 109887, 10, -4 }, { 126087, 10, -4 }, { 53608, 10, -4 }, { 51339, 10, -4 }, { 59808, 10, -4 }, { 132736, 10, -4 }, { 132736, 10, -4 }, { 118238, 10, -4 }, { 118238, 10, -4 }, { 118238, 10, -4 }, { 118238, 10, -4 }, { 132736, 10, -4 }, { 132736, 10, -4 }, { 118238, 10, -4 }, { 118238, 10, -4 }, { 122618, 10, -4 }, { 131087, 10, -4 }, { 133356, 10, -4 }, { 148356, 10, -4 }, { 146087, 10, -4 }, { 137618, 10, -4 }, { 3135, 10, -3 } }, y { { 57331, 10, -4 }, { 53004, 10, -4 }, { 66664, 10, -4 }, { 49344, 10, -4 }, { 74651, 10, -4 }, { 58004, 10, -4 }, { 73004, 10, -4 }, { 92204, 10, -4 }, { 79651, 10, -4 }, { 66604, 10, -4 }, { 99647, 10, -4 }, { 109152, 10, -4 }, { 97585, 10, -4 }, { 116595, 10, -4 }, { 105028, 10, -4 }, { 114533, 10, -4 }, { 82699, 10, -4 }, { 74651, 10, -4 }, { 69651, 10, -4 }, { 74651, 10, -4 }, { 84651, 10, -4 }, { 64651, 10, -4 }, { 69651, 10, -4 }, { 79651, 10, -4 }, { 65991, 10, -4 }, { 83312, 10, -4 }, { 65991, 10, -4 }, { 83312, 10, -4 }, { 64651, 10, -4 }, { 74651, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 83312, 10, -4 }, { 58004, 10, -4 }, { 63004, 10, -4 }, { 93754, 10, -4 }, { 106232, 10, -4 }, { 114031, 10, -4 }, { 94308, 10, -4 }, { 91832, 10, -4 }, { 119872, 10, -4 }, { 122348, 10, -4 }, { 107948, 10, -4 }, { 100149, 10, -4 }, { 12073, 10, -3 }, { 115406, 10, -4 }, { 93482, 10, -4 }, { 90851, 10, -4 }, { 58451, 10, -4 }, { 82751, 10, -4 }, { 60622, 10, -4 }, { 88681, 10, -4 }, { 88681, 10, -4 }, { 70021, 10, -4 }, { 61551, 10, -4 }, { 59282, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 80212, 10, -4 }, { 88681, 10, -4 }, { 86412, 10, -4 }, { 61104, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 9, 10, 10, 17, 19, 20, 20, 21, 22, 23, 25, 26, 27, 28 }, aid2 { 17, 19, 21, 18, 19, 18, 22, 25, 26, 24, 23, 24, 27, 28, 30, 30 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 626, 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 10 }, { 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 '00000371F07B31804000000000000000000000000001600000003C60 8000000000005801F000001F04100800000C2CC5DF16BFBF9FCC1E08A80336F76C0082882D313A B009D8BA3E7C988C6EE2E4B99B9430286CD013E8E82790D0830E20000080000020004000010000 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-cyclohexyl-2-(3-hexylsulfanyl-4-methoxy-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 "2021.05.07" }, value sval "N-cyclohexyl-2-[3-(hexylthio)-4-methoxyphenyl]-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 "2021.05.07" }, value sval "N-cyclohexyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7- methylimidazo[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-cyclohexyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methyli midazo[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-cyclohexyl-2-(3-hexylsulfanyl-4-methoxy-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 "2021.05.07" }, value sval "cyclohexyl-[2-[3-(hexylthio)-4-methoxy-phenyl]-7-methyl-im idazo[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/C27H37N3OS.C2HF3O2/c1-4-5-6-10-17-32-24-19-21(13- 14-23(24)31-3)26-27(28-22-11-8-7-9-12-22)30-16-15-20(2)18-25(30)29-26;3-2(4,5) 1(6)7/h13-16,18-19,22,28H,4-12,17H2,1-3H3;(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 "XZTREHNMDVRGGU-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 "565.25859774" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H38F3N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "565.7" }, { 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=CC(=C1)C2=C(N3C=CC(=CC3=N2)C)NC4CCCCC4)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=CC(=C1)C2=C(N3C=CC(=CC3=N2)C)NC4CCCCC4)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 "565.25859774" } }, count { heavy-atom 39, 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 } } }