PC-Compounds ::= { { id { id cid 53313051 }, 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 }, element { cl, s, f, f, f, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 37, 37, 37, 38 }, aid2 { 24, 27, 30, 38, 38, 38, 29, 33, 36, 37, 39, 66, 39, 13, 17, 20, 13, 15, 42, 14, 17, 14, 18, 16, 40, 41, 19, 43, 44, 21, 22, 23, 25, 45, 46, 24, 47, 26, 48, 27, 49, 28, 50, 26, 51, 52, 53, 54, 29, 29, 55, 31, 32, 34, 56, 35, 57, 58, 59, 60, 36, 61, 36, 62, 63, 64, 65, 39 }, order { single, single, 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, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 51339, 10, -4 }, { 122618, 10, -4 }, { 366, 10, -3 }, { 0, 10, 0 }, { 1366, 10, -3 }, { 132618, 10, -4 }, { 102618, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 77319, 10, -4 }, { 89888, 10, -4 }, { 86782, 10, -4 }, { 86782, 10, -4 }, { 92618, 10, -4 }, { 8321, 10, -3 }, { 86316, 10, -4 }, { 77319, 10, -4 }, { 102618, 10, -4 }, { 79638, 10, -4 }, { 68659, 10, -4 }, { 68659, 10, -4 }, { 107618, 10, -4 }, { 107618, 10, -4 }, { 59999, 10, -4 }, { 82744, 10, -4 }, { 59999, 10, -4 }, { 117618, 10, -4 }, { 117618, 10, -4 }, { 122618, 10, -4 }, { 117618, 10, -4 }, { 107618, 10, -4 }, { 122618, 10, -4 }, { 137618, 10, -4 }, { 102618, 10, -4 }, { 117618, 10, -4 }, { 107618, 10, -4 }, { 107618, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 7774, 10, -3 }, { 79384, 10, -4 }, { 95955, 10, -4 }, { 91786, 10, -4 }, { 90142, 10, -4 }, { 74169, 10, -4 }, { 75812, 10, -4 }, { 68659, 10, -4 }, { 68659, 10, -4 }, { 104518, 10, -4 }, { 104518, 10, -4 }, { 88638, 10, -4 }, { 84671, 10, -4 }, { 76851, 10, -4 }, { 5463, 10, -3 }, { 120718, 10, -4 }, { 104518, 10, -4 }, { 128818, 10, -4 }, { 142987, 10, -4 }, { 140718, 10, -4 }, { 132248, 10, -4 }, { 96418, 10, -4 }, { 120718, 10, -4 }, { 102248, 10, -4 }, { 110718, 10, -4 }, { 112987, 10, -4 }, { 3135, 10, -3 } }, y { { 75991, 10, -4 }, { 48671, 10, -4 }, { 67157, 10, -4 }, { 53497, 10, -4 }, { 49836, 10, -4 }, { 65991, 10, -4 }, { 1403, 10, -3 }, { 58497, 10, -4 }, { 73497, 10, -4 }, { 70991, 10, -4 }, { 83544, 10, -4 }, { 57944, 10, -4 }, { 74038, 10, -4 }, { 65991, 10, -4 }, { 90987, 10, -4 }, { 100492, 10, -4 }, { 60991, 10, -4 }, { 65991, 10, -4 }, { 107935, 10, -4 }, { 75991, 10, -4 }, { 55991, 10, -4 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 70991, 10, -4 }, { 11744, 10, -3 }, { 60991, 10, -4 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 74651, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 58497, 10, -4 }, { 63497, 10, -4 }, { 93907, 10, -4 }, { 86108, 10, -4 }, { 84822, 10, -4 }, { 97572, 10, -4 }, { 105371, 10, -4 }, { 110855, 10, -4 }, { 103056, 10, -4 }, { 82191, 10, -4 }, { 49791, 10, -4 }, { 51962, 10, -4 }, { 80021, 10, -4 }, { 115514, 10, -4 }, { 123333, 10, -4 }, { 119366, 10, -4 }, { 57891, 10, -4 }, { 80021, 10, -4 }, { 4538, 10, -3 }, { 3135, 10, -3 }, { 71551, 10, -4 }, { 80021, 10, -4 }, { 77751, 10, -4 }, { 3135, 10, -3 }, { 1732, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 61597, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 10, 12, 12, 13, 17, 18, 18, 20, 21, 22, 23, 24, 27, 28, 30, 30, 31, 32, 34, 35 }, aid2 { 13, 17, 20, 14, 17, 14, 21, 22, 23, 24, 26, 27, 28, 26, 29, 29, 31, 32, 34, 35, 36, 36 } } } } } }, 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 { 649, 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 10 }, { 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 '00000371E07B39804400000000000000000000000001600000003C60 8000000000005801F400001F06100800000C0EC1DF363FBF9FCC1E08A80336F76C0082882D313F B009D8BA3E7E988C6EE2E5BB9BD430286CD013E8E82790D0830E20800080000020004100010000 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-[4-methoxy-3-(4-methoxyphenyl)sulfanyl- 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 "N-butyl-6-chloro-2-[4-methoxy-3-[(4-methoxyphenyl)thio]phe nyl]-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-butyl-6-chloro-2-[4-methoxy-3-(4-methoxyphenyl)su lfanylphenyl]imidazo[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-6-chloro-2-[4-methoxy-3-(4-methoxyphenyl)sulfanylp henyl]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 "N-butyl-6-chloranyl-2-[4-methoxy-3-(4-methoxyphenyl)sulfan yl-phenyl]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-[4-methoxy-3-[(4-methoxyphenyl)thio]phen yl]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/C25H26ClN3O2S.C2HF3O2/c1-4-5-14-27-25-24(28-23-13 -7-18(26)16-29(23)25)17-6-12-21(31-3)22(15-17)32-20-10-8-19(30-2)9-11-20;3-2(4 ,5)1(6)7/h6-13,15-16,27H,4-5,14H2,1-3H3;(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 "OFMHJMQGGAVGBF-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 "581.1362897" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H27ClF3N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "582.0" }, { 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)OC)SC4=CC=C(C=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 "CCCCNC1=C(N=C2N1C=C(C=C2)Cl)C3=CC(=C(C=C3)OC)SC4=CC=C(C=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 { 11, 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 "581.1362897" } }, count { heavy-atom 39, 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 } } }