PC-Compounds ::= { { id { id cid 24891766 }, 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 }, 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, 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, 24, 25, 25, 26, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35 }, aid2 { 27, 30, 35, 35, 35, 29, 34, 36, 68, 36, 11, 17, 48, 17, 19, 21, 18, 19, 12, 13, 37, 14, 38, 39, 15, 40, 41, 16, 42, 43, 16, 44, 45, 46, 47, 18, 20, 22, 23, 25, 24, 49, 26, 50, 27, 51, 26, 53, 28, 52, 54, 29, 29, 55, 31, 32, 56, 33, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 36 }, 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, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 30, above 1, top 31, bottom 32, below 56, parity any, type tetrahedral } }, 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 }, conformers { { x { { 67988, 10, -4 }, { 28504, 10, -4 }, { 32164, 10, -4 }, { 42164, 10, -4 }, { 77988, 10, -4 }, { 54484, 10, -4 }, { 45824, 10, -4 }, { 35259, 10, -4 }, { 2269, 10, -3 }, { 32152, 10, -4 }, { 2858, 10, -3 }, { 31687, 10, -4 }, { 18795, 10, -4 }, { 25008, 10, -4 }, { 12117, 10, -4 }, { 15223, 10, -4 }, { 32152, 10, -4 }, { 37988, 10, -4 }, { 2269, 10, -3 }, { 47988, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 52988, 10, -4 }, { 5369, 10, -4 }, { 52988, 10, -4 }, { 5369, 10, -4 }, { 62988, 10, -4 }, { 62988, 10, -4 }, { 67988, 10, -4 }, { 62988, 10, -4 }, { 67988, 10, -4 }, { 52988, 10, -4 }, { 62988, 10, -4 }, { 82988, 10, -4 }, { 37164, 10, -4 }, { 45824, 10, -4 }, { 26654, 10, -4 }, { 37156, 10, -4 }, { 35512, 10, -4 }, { 13532, 10, -4 }, { 21108, 10, -4 }, { 30272, 10, -4 }, { 22696, 10, -4 }, { 6648, 10, -4 }, { 8291, 10, -4 }, { 15018, 10, -4 }, { 9085, 10, -4 }, { 41325, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 49888, 10, -4 }, { 49888, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 66088, 10, -4 }, { 59888, 10, -4 }, { 72738, 10, -4 }, { 72738, 10, -4 }, { 52988, 10, -4 }, { 46788, 10, -4 }, { 52988, 10, -4 }, { 57619, 10, -4 }, { 59888, 10, -4 }, { 68358, 10, -4 }, { 88358, 10, -4 }, { 86088, 10, -4 }, { 77619, 10, -4 }, { 59854, 10, -4 } }, y { { 3135, 10, -3 }, { 120015, 10, -4 }, { 133675, 10, -4 }, { 116354, 10, -4 }, { 48671, 10, -4 }, { 125015, 10, -4 }, { 140015, 10, -4 }, { 66223, 10, -4 }, { 53671, 10, -4 }, { 40623, 10, -4 }, { 73666, 10, -4 }, { 83171, 10, -4 }, { 71604, 10, -4 }, { 90614, 10, -4 }, { 79047, 10, -4 }, { 88552, 10, -4 }, { 56718, 10, -4 }, { 48671, 10, -4 }, { 43671, 10, -4 }, { 48671, 10, -4 }, { 58671, 10, -4 }, { 38671, 10, -4 }, { 4001, 10, -3 }, { 53671, 10, -4 }, { 57331, 10, -4 }, { 43671, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 57331, 10, -4 }, { 125015, 10, -4 }, { 130015, 10, -4 }, { 67773, 10, -4 }, { 80251, 10, -4 }, { 8805, 10, -3 }, { 68328, 10, -4 }, { 65851, 10, -4 }, { 93891, 10, -4 }, { 96367, 10, -4 }, { 81967, 10, -4 }, { 74168, 10, -4 }, { 94749, 10, -4 }, { 89426, 10, -4 }, { 67502, 10, -4 }, { 64871, 10, -4 }, { 32471, 10, -4 }, { 34641, 10, -4 }, { 627, 10, -2 }, { 56771, 10, -4 }, { 40571, 10, -4 }, { 627, 10, -2 }, { 28059, 10, -4 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 2889, 10, -3 }, { 2269, 10, -3 }, { 1649, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 54231, 10, -4 }, { 627, 10, -2 }, { 60431, 10, -4 }, { 128115, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy }, aid1 { 9, 9, 9, 10, 10, 17, 19, 20, 20, 21, 22, 23, 24, 25, 27, 28, 30 }, aid2 { 17, 19, 21, 18, 19, 18, 22, 23, 25, 24, 26, 27, 26, 28, 29, 29, 32 } } } } } }, 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 { 584, 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 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 "2021.05.07" }, 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-(4-methoxy-3-sec-butylsulfanyl-phenyl)imida zo[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 "2-[3-(butan-2-ylthio)-4-methoxyphenyl]-N-cyclohexyl-3-imid azo[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 "2-(3-butan-2-ylsulfanyl-4-methoxyphenyl)-N-cyclohex ylimidazo[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 "2-(3-butan-2-ylsulfanyl-4-methoxyphenyl)-N-cyclohexylimida zo[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 "2-(3-butan-2-ylsulfanyl-4-methoxy-phenyl)-N-cyclohexyl-imi dazo[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-[4-methoxy-3-(sec-butylthio)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/C24H31N3OS.C2HF3O2/c1-4-17(2)29-21-16-18(13-14-20 (21)28-3)23-24(25-19-10-6-5-7-11-19)27-15-9-8-12-22(27)26-23;3-2(4,5)1(6)7/h8- 9,12-17,19,25H,4-7,10-11H2,1-3H3;(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 "FYGPBRJJHQKZOE-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 "523.21164755" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H32F3N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "523.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)SC1=C(C=CC(=C1)C2=C(N3C=CC=CC3=N2)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 "CCC(C)SC1=C(C=CC(=C1)C2=C(N3C=CC=CC3=N2)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 "523.21164755" } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }