PC-Compounds ::= { { id { id cid 53313034 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35, 36 }, aid2 { 15, 18, 36, 36, 36, 22, 35, 37, 65, 37, 11, 14, 20, 11, 16, 38, 12, 14, 12, 13, 17, 19, 23, 21, 26, 39, 25, 40, 41, 22, 42, 22, 24, 24, 43, 27, 44, 29, 45, 46, 28, 47, 48, 30, 31, 49, 50, 51, 28, 52, 53, 54, 55, 56, 32, 57, 33, 58, 34, 59, 34, 60, 61, 62, 63, 64, 37 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 1, top 21, bottom 26, below 39, 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 }, conformers { { x { { 77988, 10, -4 }, { 36004, 10, -4 }, { 39664, 10, -4 }, { 49664, 10, -4 }, { 67988, 10, -4 }, { 61984, 10, -4 }, { 53324, 10, -4 }, { 2269, 10, -3 }, { 35259, 10, -4 }, { 32152, 10, -4 }, { 32152, 10, -4 }, { 37988, 10, -4 }, { 47988, 10, -4 }, { 2269, 10, -3 }, { 82988, 10, -4 }, { 2858, 10, -3 }, { 52988, 10, -4 }, { 67988, 10, -4 }, { 52988, 10, -4 }, { 1403, 10, -3 }, { 92988, 10, -4 }, { 62988, 10, -4 }, { 1403, 10, -3 }, { 62988, 10, -4 }, { 31687, 10, -4 }, { 77988, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 97988, 10, -4 }, { 25008, 10, -4 }, { 41472, 10, -4 }, { 28115, 10, -4 }, { 44579, 10, -4 }, { 379, 10, -2 }, { 62988, 10, -4 }, { 44664, 10, -4 }, { 53324, 10, -4 }, { 41325, 10, -4 }, { 76788, 10, -4 }, { 23111, 10, -4 }, { 24755, 10, -4 }, { 49888, 10, -4 }, { 49888, 10, -4 }, { 1403, 10, -3 }, { 91912, 10, -4 }, { 98814, 10, -4 }, { 1403, 10, -3 }, { 66088, 10, -4 }, { 83358, 10, -4 }, { 74888, 10, -4 }, { 72619, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 103358, 10, -4 }, { 101088, 10, -4 }, { 92619, 10, -4 }, { 18942, 10, -4 }, { 45613, 10, -4 }, { 23974, 10, -4 }, { 50645, 10, -4 }, { 39826, 10, -4 }, { 57619, 10, -4 }, { 59888, 10, -4 }, { 68358, 10, -4 }, { 67354, 10, -4 } }, y { { 3135, 10, -3 }, { 114403, 10, -4 }, { 128063, 10, -4 }, { 110742, 10, -4 }, { 1403, 10, -3 }, { 119403, 10, -4 }, { 134403, 10, -4 }, { 3635, 10, -3 }, { 48903, 10, -4 }, { 23303, 10, -4 }, { 39397, 10, -4 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 2635, 10, -3 }, { 4001, 10, -3 }, { 56346, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 4135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 2135, 10, -3 }, { 4001, 10, -3 }, { 65851, 10, -4 }, { 48671, 10, -4 }, { 3635, 10, -3 }, { 2635, 10, -3 }, { 48671, 10, -4 }, { 73294, 10, -4 }, { 67913, 10, -4 }, { 82799, 10, -4 }, { 77418, 10, -4 }, { 84861, 10, -4 }, { 5369, 10, -4 }, { 119403, 10, -4 }, { 124403, 10, -4 }, { 50181, 10, -4 }, { 4001, 10, -3 }, { 59266, 10, -4 }, { 51467, 10, -4 }, { 1732, 10, -3 }, { 4538, 10, -3 }, { 4755, 10, -3 }, { 33905, 10, -4 }, { 3789, 10, -3 }, { 1515, 10, -3 }, { 4538, 10, -3 }, { 51771, 10, -4 }, { 5404, 10, -3 }, { 45571, 10, -4 }, { 3945, 10, -3 }, { 2325, 10, -3 }, { 45571, 10, -4 }, { 5404, 10, -3 }, { 51771, 10, -4 }, { 72015, 10, -4 }, { 63298, 10, -4 }, { 87414, 10, -4 }, { 78697, 10, -4 }, { 90754, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 122503, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 8, 10, 10, 11, 13, 13, 14, 15, 17, 18, 18, 19, 20, 23, 25, 25, 27, 30, 31, 32, 33 }, aid2 { 11, 14, 20, 12, 14, 12, 17, 19, 23, 26, 22, 22, 24, 24, 27, 28, 30, 31, 28, 32, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 598, 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 8 }, { 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 '00000371E07B31804000000000000000000000000001600000003C60 8000000000005801F400001F04100800000C0CC5DF16BFBF9FCC1E08A80336F76C0082882D313A B009D8BA3E7C988C6EE2E4B99B9430286CC013E8E827B0D0B20E10000100000020002000020000 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-benzyl-2-(3-methoxy-4-sec-butylsulfanyl-phenyl)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 "2-[4-(butan-2-ylthio)-3-methoxyphenyl]-N-(phenylmethyl)-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-benzyl-2-(4-butan-2-ylsulfanyl-3-methoxyphenyl)im idazo[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-benzyl-2-(4-butan-2-ylsulfanyl-3-methoxyphenyl)imidazo[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-(4-butan-2-ylsulfanyl-3-methoxy-phenyl)-N-(phenylmethyl) 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 "benzyl-[2-[3-methoxy-4-(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/C25H27N3OS.C2HF3O2/c1-4-18(2)30-22-14-13-20(16-21 (22)29-3)24-25(26-17-19-10-6-5-7-11-19)28-15-9-8-12-23(28)27-24;3-2(4,5)1(6)7/ h5-16,18,26H,4,17H2,1-3H3;(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 "LEPDBHFTCYDLSW-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 "531.18034742" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H28F3N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "531.6" }, { 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=C(C=C1)C2=C(N3C=CC=CC3=N2)NCC4=CC=CC=C4)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=C(C=C1)C2=C(N3C=CC=CC3=N2)NCC4=CC=CC=C4)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 "531.18034742" } }, count { heavy-atom 37, 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 } } }