PC-Compounds ::= { { id { id cid 42601084 }, 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 { s, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 21, 25, 30, 6, 9, 16, 6, 10, 39, 7, 9, 7, 13, 11, 12, 31, 32, 22, 14, 35, 36, 15, 33, 34, 17, 37, 38, 19, 23, 18, 40, 41, 42, 43, 20, 44, 27, 45, 46, 28, 47, 48, 21, 49, 24, 29, 25, 24, 50, 26, 51, 52, 26, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, 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, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 91279, 10, -4 }, { 101279, 10, -4 }, { 45981, 10, -4 }, { 5855, 10, -3 }, { 55443, 10, -4 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 86279, 10, -4 }, { 45981, 10, -4 }, { 51871, 10, -4 }, { 91279, 10, -4 }, { 91279, 10, -4 }, { 71279, 10, -4 }, { 54978, 10, -4 }, { 86279, 10, -4 }, { 3732, 10, -3 }, { 86279, 10, -4 }, { 48299, 10, -4 }, { 76279, 10, -4 }, { 2866, 10, -3 }, { 86279, 10, -4 }, { 3732, 10, -3 }, { 76279, 10, -4 }, { 2866, 10, -3 }, { 91279, 10, -4 }, { 86279, 10, -4 }, { 91279, 10, -4 }, { 51406, 10, -4 }, { 2, 10, 0 }, { 106279, 10, -4 }, { 8153, 10, -3 }, { 8153, 10, -3 }, { 96028, 10, -4 }, { 96028, 10, -4 }, { 46402, 10, -4 }, { 48046, 10, -4 }, { 96028, 10, -4 }, { 96028, 10, -4 }, { 64616, 10, -4 }, { 60447, 10, -4 }, { 58803, 10, -4 }, { 8153, 10, -3 }, { 8153, 10, -3 }, { 3732, 10, -3 }, { 8153, 10, -3 }, { 8153, 10, -3 }, { 4283, 10, -3 }, { 44474, 10, -4 }, { 73179, 10, -4 }, { 3732, 10, -3 }, { 73179, 10, -4 }, { 23291, 10, -4 }, { 89379, 10, -4 }, { 8591, 10, -3 }, { 94379, 10, -4 }, { 96648, 10, -4 }, { 57299, 10, -4 }, { 53332, 10, -4 }, { 45513, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 111648, 10, -4 }, { 109379, 10, -4 }, { 10091, 10, -3 } }, y { { -8404, 10, -4 }, { 8917, 10, -4 }, { 13916, 10, -4 }, { 26469, 10, -4 }, { 869, 10, -4 }, { 16964, 10, -4 }, { 8917, 10, -4 }, { -34385, 10, -4 }, { 3917, 10, -4 }, { 33912, 10, -4 }, { -25724, 10, -4 }, { -43045, 10, -4 }, { 8917, 10, -4 }, { 43417, 10, -4 }, { -17064, 10, -4 }, { 18916, 10, -4 }, { -51705, 10, -4 }, { 5086, 10, -3 }, { 256, 10, -4 }, { 13916, 10, -4 }, { 256, 10, -4 }, { -1083, 10, -4 }, { 17577, 10, -4 }, { 3917, 10, -4 }, { 8917, 10, -4 }, { 17577, 10, -4 }, { -60366, 10, -4 }, { 60366, 10, -4 }, { 18916, 10, -4 }, { 17577, 10, -4 }, { -304, 10, -2 }, { -3837, 10, -3 }, { -2971, 10, -3 }, { -21739, 10, -4 }, { 36832, 10, -4 }, { 29033, 10, -4 }, { -4703, 10, -3 }, { -3906, 10, -3 }, { 27748, 10, -4 }, { 40497, 10, -4 }, { 48296, 10, -4 }, { -13079, 10, -4 }, { -2105, 10, -3 }, { 25116, 10, -4 }, { -4772, 10, -3 }, { -5569, 10, -3 }, { 5378, 10, -3 }, { 45981, 10, -4 }, { -5113, 10, -4 }, { -7283, 10, -4 }, { 22946, 10, -4 }, { 817, 10, -4 }, { 22946, 10, -4 }, { -63466, 10, -4 }, { -65735, 10, -4 }, { -57265, 10, -4 }, { 58439, 10, -4 }, { 66259, 10, -4 }, { 62292, 10, -4 }, { 24286, 10, -4 }, { 22016, 10, -4 }, { 13547, 10, -4 }, { 14477, 10, -4 }, { 22946, 10, -4 }, { 20677, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 5, 5, 6, 9, 13, 13, 16, 19, 20, 21, 22, 23, 25 }, aid2 { 6, 9, 16, 7, 9, 7, 22, 19, 23, 20, 21, 24, 25, 24, 26, 26 } } } } } }, 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 { 479, 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 4 }, { 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 1 }, { 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 '00000371F07B20004000000000000000000000000001600000003C40 0000000000005801F000001E04100000000C0CC5DF06BFB79FCC1C08A0033667640082882D313A 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)-6-methyl-imid azo[1,2-a]pyridin-3-amine" }, { 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]-6-methyl-3-imida zo[1,2-a]pyridinamine" }, { 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)-6-methy limidazo[1,2-a]pyridin-3-amine" }, { 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)-6-methylimidaz o[1,2-a]pyridin-3-amine" }, { 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)-6-methyl-imid azo[1,2-a]pyridin-3-amine" }, { 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]-6-methyl-imidazo [1,2-a]pyridin-3-yl]amine" }, { 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/c1-5-7-9-10-16-30-22-17-20(12-13-21(22 )29-4)24-25(26-15-8-6-2)28-18-19(3)11-14-23(28)27-24/h11-14,17-18,26H,5-10,15- 16H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JJTHRHGGTIESIH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 82, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.25008392" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H35N3OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.6" }, { 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=C(C=CC3=N2)C)NCCCC)OC" }, { 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=C(C=CC3=N2)C)NCCCC)OC" }, { 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 { 639, 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 "425.25008392" } }, count { heavy-atom 30, 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 1, tautomers -1 } } }