PC-Compounds ::= { { id { id cid 53313038 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 33, 34, 34, 34, 35, 35, 35, 36 }, aid2 { 32, 12, 18, 36, 36, 36, 20, 34, 37, 68, 37, 23, 26, 29, 23, 27, 52, 22, 26, 13, 14, 38, 15, 39, 40, 16, 41, 42, 17, 43, 44, 17, 45, 46, 47, 48, 19, 20, 21, 49, 24, 22, 25, 23, 25, 50, 51, 31, 28, 53, 54, 30, 55, 56, 32, 57, 35, 58, 59, 33, 60, 33, 61, 65, 66, 67, 62, 63, 64, 37 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 51338, 10, -4 }, { 122617, 10, -4 }, { 1366, 10, -3 }, { 0, 10, 0 }, { 366, 10, -3 }, { 132617, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 77319, 10, -4 }, { 89888, 10, -4 }, { 86781, 10, -4 }, { 117617, 10, -4 }, { 107617, 10, -4 }, { 122617, 10, -4 }, { 102617, 10, -4 }, { 117617, 10, -4 }, { 107617, 10, -4 }, { 117617, 10, -4 }, { 107617, 10, -4 }, { 122617, 10, -4 }, { 102617, 10, -4 }, { 92617, 10, -4 }, { 86781, 10, -4 }, { 117617, 10, -4 }, { 107617, 10, -4 }, { 77319, 10, -4 }, { 83209, 10, -4 }, { 86316, 10, -4 }, { 68658, 10, -4 }, { 79637, 10, -4 }, { 68658, 10, -4 }, { 59998, 10, -4 }, { 59998, 10, -4 }, { 137617, 10, -4 }, { 82744, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 123817, 10, -4 }, { 108694, 10, -4 }, { 101791, 10, -4 }, { 127367, 10, -4 }, { 127367, 10, -4 }, { 97868, 10, -4 }, { 97868, 10, -4 }, { 11654, 10, -3 }, { 123443, 10, -4 }, { 101791, 10, -4 }, { 108694, 10, -4 }, { 104517, 10, -4 }, { 120717, 10, -4 }, { 104517, 10, -4 }, { 95954, 10, -4 }, { 7774, 10, -3 }, { 79384, 10, -4 }, { 91785, 10, -4 }, { 90141, 10, -4 }, { 68658, 10, -4 }, { 74168, 10, -4 }, { 75812, 10, -4 }, { 68658, 10, -4 }, { 54629, 10, -4 }, { 88637, 10, -4 }, { 8467, 10, -3 }, { 76851, 10, -4 }, { 142986, 10, -4 }, { 140717, 10, -4 }, { 132248, 10, -4 }, { 3135, 10, -3 } }, y { { 59407, 10, -4 }, { 32087, 10, -4 }, { 41544, 10, -4 }, { 45205, 10, -4 }, { 58865, 10, -4 }, { 49407, 10, -4 }, { 50205, 10, -4 }, { 65205, 10, -4 }, { 54407, 10, -4 }, { 6696, 10, -3 }, { 4136, 10, -3 }, { 23426, 10, -4 }, { 23426, 10, -4 }, { 14766, 10, -4 }, { 14766, 10, -4 }, { 6106, 10, -4 }, { 6106, 10, -4 }, { 40747, 10, -4 }, { 40747, 10, -4 }, { 49407, 10, -4 }, { 49407, 10, -4 }, { 49407, 10, -4 }, { 57454, 10, -4 }, { 58067, 10, -4 }, { 58067, 10, -4 }, { 44407, 10, -4 }, { 74403, 10, -4 }, { 83908, 10, -4 }, { 59407, 10, -4 }, { 91351, 10, -4 }, { 39407, 10, -4 }, { 54407, 10, -4 }, { 44407, 10, -4 }, { 58067, 10, -4 }, { 100856, 10, -4 }, { 50205, 10, -4 }, { 55205, 10, -4 }, { 23426, 10, -4 }, { 29532, 10, -4 }, { 25547, 10, -4 }, { 10781, 10, -4 }, { 18751, 10, -4 }, { 18751, 10, -4 }, { 10781, 10, -4 }, { 0, 10, 0 }, { 3985, 10, -4 }, { 3985, 10, -4 }, { 0, 10, 0 }, { 35378, 10, -4 }, { 63437, 10, -4 }, { 63437, 10, -4 }, { 68238, 10, -4 }, { 77323, 10, -4 }, { 69524, 10, -4 }, { 80988, 10, -4 }, { 88787, 10, -4 }, { 65607, 10, -4 }, { 94271, 10, -4 }, { 86472, 10, -4 }, { 33207, 10, -4 }, { 41307, 10, -4 }, { 9893, 10, -3 }, { 106749, 10, -4 }, { 102782, 10, -4 }, { 54967, 10, -4 }, { 63437, 10, -4 }, { 61167, 10, -4 }, { 53305, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 9, 11, 11, 18, 18, 19, 20, 21, 22, 24, 26, 29, 31, 32 }, aid2 { 23, 26, 29, 22, 26, 19, 20, 21, 24, 25, 23, 25, 31, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 604, 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 '00000371E07B31804400000000000000000000000001600000003C60 8000000000005801F000001F06100800000C0EC5DF36BFBF9FCC1E08A80336F76C0082882D313F B009D8BA3E7E988C6EE2E5BB9BD430286CD013E8E82790D0830E20000080000020004000010000 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-cyclohexylsulfanyl-4-methoxy-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-[3-(cyclohexylthio)-4-methoxyphenyl]-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-(3-cyclohexylsulfanyl-4-methoxyp henyl)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-(3-cyclohexylsulfanyl-4-methoxyphenyl)i 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 "N-butyl-6-chloranyl-2-(3-cyclohexylsulfanyl-4-methoxy-phen yl)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-(cyclohexylthio)-4-methoxy-phenyl]imi dazo[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/C24H30ClN3OS.C2HF3O2/c1-3-4-14-26-24-23(27-22-13- 11-18(25)16-28(22)24)17-10-12-20(29-2)21(15-17)30-19-8-6-5-7-9-19;3-2(4,5)1(6) 7/h10-13,15-16,19,26H,3-9,14H2,1-2H3;(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 "YMJXIGVQKWCTMB-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 "557.1726752" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H31ClF3N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "558.1" }, { 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)SC4CCCCC4.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)SC4CCCCC4.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 "557.1726752" } }, 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 } } }