PC-Compounds ::= { { id { id cid 53313036 }, 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 }, element { cl, 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, 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, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 26, 27, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34 }, aid2 { 28, 19, 23, 34, 34, 34, 24, 33, 35, 64, 35, 12, 16, 20, 12, 14, 38, 13, 16, 13, 17, 15, 36, 37, 18, 39, 40, 25, 21, 22, 30, 41, 42, 26, 31, 43, 28, 44, 24, 45, 27, 46, 24, 27, 29, 47, 32, 48, 49, 50, 29, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 35 }, order { single, 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, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 2, top 26, bottom 31, below 43, 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 }, conformers { { x { { 0, 10, 0 }, { 81279, 10, -4 }, { 41309, 10, -4 }, { 37649, 10, -4 }, { 51309, 10, -4 }, { 71279, 10, -4 }, { 6363, 10, -3 }, { 5497, 10, -3 }, { 25981, 10, -4 }, { 3855, 10, -3 }, { 35443, 10, -4 }, { 35443, 10, -4 }, { 41279, 10, -4 }, { 31871, 10, -4 }, { 34978, 10, -4 }, { 25981, 10, -4 }, { 51279, 10, -4 }, { 28299, 10, -4 }, { 86279, 10, -4 }, { 1732, 10, -3 }, { 56279, 10, -4 }, { 56279, 10, -4 }, { 71279, 10, -4 }, { 66279, 10, -4 }, { 1732, 10, -3 }, { 96279, 10, -4 }, { 66279, 10, -4 }, { 866, 10, -3 }, { 866, 10, -3 }, { 31406, 10, -4 }, { 81279, 10, -4 }, { 101279, 10, -4 }, { 66279, 10, -4 }, { 46309, 10, -4 }, { 5497, 10, -3 }, { 26402, 10, -4 }, { 28046, 10, -4 }, { 44616, 10, -4 }, { 40447, 10, -4 }, { 38803, 10, -4 }, { 2283, 10, -3 }, { 24474, 10, -4 }, { 80079, 10, -4 }, { 1732, 10, -3 }, { 53179, 10, -4 }, { 53179, 10, -4 }, { 1732, 10, -3 }, { 95202, 10, -4 }, { 102105, 10, -4 }, { 69379, 10, -4 }, { 3291, 10, -4 }, { 37299, 10, -4 }, { 33332, 10, -4 }, { 25513, 10, -4 }, { 86648, 10, -4 }, { 78179, 10, -4 }, { 7591, 10, -3 }, { 106648, 10, -4 }, { 104379, 10, -4 }, { 9591, 10, -3 }, { 6091, 10, -3 }, { 63179, 10, -4 }, { 71648, 10, -4 }, { 68999, 10, -4 } }, y { { 4135, 10, -3 }, { 3135, 10, -3 }, { 126, 10, -1 }, { 112339, 10, -4 }, { 108679, 10, -4 }, { 1403, 10, -3 }, { 117339, 10, -4 }, { 132339, 10, -4 }, { 3635, 10, -3 }, { 48903, 10, -4 }, { 23303, 10, -4 }, { 39397, 10, -4 }, { 3135, 10, -3 }, { 56346, 10, -4 }, { 65851, 10, -4 }, { 2635, 10, -3 }, { 3135, 10, -3 }, { 73294, 10, -4 }, { 4001, 10, -3 }, { 4135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2135, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 3635, 10, -3 }, { 2635, 10, -3 }, { 82799, 10, -4 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 117339, 10, -4 }, { 122339, 10, -4 }, { 59266, 10, -4 }, { 51467, 10, -4 }, { 50181, 10, -4 }, { 62931, 10, -4 }, { 7073, 10, -3 }, { 76214, 10, -4 }, { 68415, 10, -4 }, { 4001, 10, -3 }, { 4755, 10, -3 }, { 1732, 10, -3 }, { 4538, 10, -3 }, { 1515, 10, -3 }, { 33905, 10, -4 }, { 3789, 10, -3 }, { 4538, 10, -3 }, { 2325, 10, -3 }, { 80873, 10, -4 }, { 88692, 10, -4 }, { 84725, 10, -4 }, { 51771, 10, -4 }, { 5404, 10, -3 }, { 45571, 10, -4 }, { 45571, 10, -4 }, { 5404, 10, -3 }, { 51771, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 120439, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 9, 11, 11, 12, 16, 17, 17, 19, 20, 21, 22, 23, 23, 25, 28 }, aid2 { 12, 16, 20, 13, 16, 13, 25, 21, 22, 31, 28, 24, 27, 24, 27, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.06.29" }, 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 { 555, 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 9 }, { 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 '00000371E07B31804400000000000000000000000001600000003C40 0000000000005801F000001F06100800000C0EC5DF36BFBF9FCC1E08A80336F76C0082882D313F B009D8BA3E7E988C6EE2E5BB9BD430286CD013E8E827B0D0B20E10000100000020002000020000 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-6-chloro-2-(3-methoxy-4-sec-butylsulfanyl-phenyl)i midazo[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-butyl-6-chloro-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 "2-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-N-butyl-6- chloroimidazo[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-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-N-butyl-6-chloroi 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 "2-(4-butan-2-ylsulfanyl-3-methoxy-phenyl)-N-butyl-6-chlora nyl-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 "butyl-[6-chloro-2-[3-methoxy-4-(sec-butylthio)phenyl]imida zo[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/C22H28ClN3OS.C2HF3O2/c1-5-7-12-24-22-21(25-20-11- 9-17(23)14-26(20)22)16-8-10-19(18(13-16)27-4)28-15(3)6-2;3-2(4,5)1(6)7/h8-11,1 3-15,24H,5-7,12H2,1-4H3;(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 "CENJAULLAICCOD-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 "531.1570251" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H29ClF3N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "532.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCNC1=C(N=C2N1C=C(C=C2)Cl)C3=CC(=C(C=C3)SC(C)CC)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 "CCCCNC1=C(N=C2N1C=C(C=C2)Cl)C3=CC(=C(C=C3)SC(C)CC)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 "531.1570251" } }, count { heavy-atom 35, 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 } } }