PC-Compounds ::= { { id { id cid 24891778 }, 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, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36 }, aid2 { 20, 26, 36, 36, 36, 30, 35, 37, 73, 37, 11, 14, 21, 11, 15, 44, 12, 14, 12, 18, 16, 17, 38, 39, 23, 19, 40, 41, 20, 42, 43, 22, 45, 46, 25, 28, 24, 47, 48, 49, 50, 29, 53, 32, 51, 52, 27, 54, 33, 55, 56, 26, 57, 30, 29, 34, 31, 58, 59, 31, 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, single, single, double, single, single, single, single, double, single, 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 } }, 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 { { 127986, 10, -4 }, { 0, 10, 0 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 137986, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 82688, 10, -4 }, { 95257, 10, -4 }, { 9215, 10, -3 }, { 9215, 10, -3 }, { 97986, 10, -4 }, { 122986, 10, -4 }, { 82688, 10, -4 }, { 88578, 10, -4 }, { 127986, 10, -4 }, { 127986, 10, -4 }, { 107986, 10, -4 }, { 91685, 10, -4 }, { 122986, 10, -4 }, { 74028, 10, -4 }, { 122986, 10, -4 }, { 74028, 10, -4 }, { 85006, 10, -4 }, { 112986, 10, -4 }, { 122986, 10, -4 }, { 65367, 10, -4 }, { 112986, 10, -4 }, { 65367, 10, -4 }, { 127986, 10, -4 }, { 122986, 10, -4 }, { 127986, 10, -4 }, { 88113, 10, -4 }, { 56707, 10, -4 }, { 142986, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 118237, 10, -4 }, { 118237, 10, -4 }, { 83109, 10, -4 }, { 84753, 10, -4 }, { 132736, 10, -4 }, { 132736, 10, -4 }, { 101323, 10, -4 }, { 132736, 10, -4 }, { 132736, 10, -4 }, { 97154, 10, -4 }, { 9551, 10, -3 }, { 118237, 10, -4 }, { 118237, 10, -4 }, { 118237, 10, -4 }, { 118237, 10, -4 }, { 74028, 10, -4 }, { 74028, 10, -4 }, { 79537, 10, -4 }, { 81181, 10, -4 }, { 109886, 10, -4 }, { 109886, 10, -4 }, { 59998, 10, -4 }, { 126086, 10, -4 }, { 122617, 10, -4 }, { 131086, 10, -4 }, { 133355, 10, -4 }, { 94006, 10, -4 }, { 90039, 10, -4 }, { 8222, 10, -3 }, { 53607, 10, -4 }, { 51338, 10, -4 }, { 59807, 10, -4 }, { 148355, 10, -4 }, { 146086, 10, -4 }, { 137617, 10, -4 }, { 3135, 10, -3 } }, y { { 57331, 10, -4 }, { 57827, 10, -4 }, { 71487, 10, -4 }, { 54167, 10, -4 }, { 74651, 10, -4 }, { 62827, 10, -4 }, { 77827, 10, -4 }, { 79651, 10, -4 }, { 92204, 10, -4 }, { 66604, 10, -4 }, { 82699, 10, -4 }, { 74651, 10, -4 }, { 3135, 10, -3 }, { 69651, 10, -4 }, { 99647, 10, -4 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 74651, 10, -4 }, { 109152, 10, -4 }, { 48671, 10, -4 }, { 84651, 10, -4 }, { 1403, 10, -3 }, { 64651, 10, -4 }, { 116595, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 69651, 10, -4 }, { 83312, 10, -4 }, { 79651, 10, -4 }, { 74651, 10, -4 }, { 83312, 10, -4 }, { 5369, 10, -4 }, { 1261, 10, -2 }, { 64651, 10, -4 }, { 83312, 10, -4 }, { 62827, 10, -4 }, { 67827, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 102567, 10, -4 }, { 94768, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 93482, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 106232, 10, -4 }, { 114031, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 90851, 10, -4 }, { 58451, 10, -4 }, { 119515, 10, -4 }, { 111716, 10, -4 }, { 60622, 10, -4 }, { 88681, 10, -4 }, { 82751, 10, -4 }, { 88681, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 124174, 10, -4 }, { 131994, 10, -4 }, { 128026, 10, -4 }, { 70021, 10, -4 }, { 61551, 10, -4 }, { 59282, 10, -4 }, { 80212, 10, -4 }, { 88681, 10, -4 }, { 86412, 10, -4 }, { 65927, 10, -4 } }, 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, 21, 23, 25, 26, 27, 28, 30 }, aid2 { 11, 14, 21, 12, 14, 12, 23, 25, 28, 29, 27, 26, 30, 29, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 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-butyl-2-(3-hexylsulfanyl-4-methoxy-phenyl)-7-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-[3-(hexylthio)-4-methoxyphenyl]-7-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-(3-hexylsulfanyl-4-methoxyphenyl)-7-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-(3-hexylsulfanyl-4-methoxyphenyl)-7-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-(3-hexylsulfanyl-4-methoxy-phenyl)-7-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-[3-(hexylthio)-4-methoxy-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 "2021.05.07" }, value sval "InChI=1S/C25H35N3OS.C2HF3O2/c1-5-7-9-10-16-30-22-18-20(11- 12-21(22)29-4)24-25(26-14-8-6-2)28-15-13-19(3)17-23(28)27-24;3-2(4,5)1(6)7/h11 -13,15,17-18,26H,5-10,14,16H2,1-4H3;(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 "RTRJSGNYMZTHQA-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=CC(=C1)C2=C(N3C=CC(=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=CC(=C1)C2=C(N3C=CC(=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 } } }