PC-Compounds ::= { { id { id cid 24891800 }, 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, 69, 70, 71, 72 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39 }, aid2 { 11, 17, 39, 39, 39, 19, 32, 40, 72, 40, 22, 25, 26, 21, 25, 22, 28, 55, 12, 13, 41, 14, 42, 43, 15, 44, 45, 16, 46, 47, 16, 48, 49, 50, 51, 18, 19, 20, 52, 23, 21, 24, 22, 24, 53, 54, 27, 29, 56, 30, 57, 31, 58, 59, 30, 33, 60, 34, 35, 61, 62, 63, 64, 65, 66, 36, 67, 37, 68, 38, 69, 38, 70, 71, 40 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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, 69, 70, 71, 72 }, conformers { { x { { 127988, 10, -4 }, { 0, 10, 0 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 137988, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 82689, 10, -4 }, { 92151, 10, -4 }, { 95258, 10, -4 }, { 122988, 10, -4 }, { 112988, 10, -4 }, { 127988, 10, -4 }, { 107988, 10, -4 }, { 122988, 10, -4 }, { 112988, 10, -4 }, { 122988, 10, -4 }, { 112988, 10, -4 }, { 127988, 10, -4 }, { 107988, 10, -4 }, { 97988, 10, -4 }, { 92151, 10, -4 }, { 122988, 10, -4 }, { 112988, 10, -4 }, { 82689, 10, -4 }, { 74029, 10, -4 }, { 74029, 10, -4 }, { 8858, 10, -3 }, { 65369, 10, -4 }, { 65369, 10, -4 }, { 91686, 10, -4 }, { 142988, 10, -4 }, { 56708, 10, -4 }, { 101471, 10, -4 }, { 85008, 10, -4 }, { 104578, 10, -4 }, { 88114, 10, -4 }, { 97899, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 129188, 10, -4 }, { 114064, 10, -4 }, { 107161, 10, -4 }, { 132737, 10, -4 }, { 132737, 10, -4 }, { 103238, 10, -4 }, { 103238, 10, -4 }, { 121911, 10, -4 }, { 128814, 10, -4 }, { 107161, 10, -4 }, { 114064, 10, -4 }, { 109888, 10, -4 }, { 126088, 10, -4 }, { 109888, 10, -4 }, { 101325, 10, -4 }, { 74029, 10, -4 }, { 74029, 10, -4 }, { 8311, 10, -3 }, { 84754, 10, -4 }, { 59999, 10, -4 }, { 148357, 10, -4 }, { 146088, 10, -4 }, { 137618, 10, -4 }, { 59808, 10, -4 }, { 51339, 10, -4 }, { 53608, 10, -4 }, { 105612, 10, -4 }, { 78941, 10, -4 }, { 110645, 10, -4 }, { 83974, 10, -4 }, { 99826, 10, -4 }, { 3135, 10, -3 } }, y { { 32087, 10, -4 }, { 46236, 10, -4 }, { 59896, 10, -4 }, { 42576, 10, -4 }, { 49407, 10, -4 }, { 51236, 10, -4 }, { 66236, 10, -4 }, { 54407, 10, -4 }, { 4136, 10, -3 }, { 6696, 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 }, { 59407, 10, -4 }, { 39407, 10, -4 }, { 74403, 10, -4 }, { 54407, 10, -4 }, { 44407, 10, -4 }, { 83908, 10, -4 }, { 58067, 10, -4 }, { 59407, 10, -4 }, { 8597, 10, -3 }, { 91351, 10, -4 }, { 95475, 10, -4 }, { 100856, 10, -4 }, { 102918, 10, -4 }, { 51236, 10, -4 }, { 56236, 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 }, { 65607, 10, -4 }, { 33207, 10, -4 }, { 77323, 10, -4 }, { 69524, 10, -4 }, { 41307, 10, -4 }, { 54967, 10, -4 }, { 63437, 10, -4 }, { 61167, 10, -4 }, { 64776, 10, -4 }, { 62507, 10, -4 }, { 54038, 10, -4 }, { 81355, 10, -4 }, { 90072, 10, -4 }, { 96754, 10, -4 }, { 105471, 10, -4 }, { 108811, 10, -4 }, { 54336, 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 { 8, 8, 8, 9, 9, 17, 17, 18, 19, 20, 21, 23, 25, 26, 27, 29, 31, 31, 34, 35, 36, 37 }, aid2 { 22, 25, 26, 21, 25, 18, 19, 20, 23, 24, 22, 24, 27, 29, 30, 30, 34, 35, 36, 37, 38, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 677, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 7 }, { 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 "2021.10.14" }, value binary '00000371F07B31804000000000000000000000000001600000003C60 C100000000005801F400001F04100800000C0CC5DF16BFBF9FCC1E08A80336F76C0082882D313A B009D8BA3E7C988C6EE2E4B99B9430286CC013E8E82790D0830E20000080000020004000010000 004000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-benzyl-2-(3-cyclohexylsulfanyl-4-methoxy-phenyl)-6-methy l-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 "2021.10.14" }, value sval "2-[3-(cyclohexylthio)-4-methoxyphenyl]-6-methyl-N-(phenylm ethyl)-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 "2021.10.14" }, value sval "N-benzyl-2-(3-cyclohexylsulfanyl-4-methoxyphenyl)-6 -methylimidazo[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 "2021.10.14" }, value sval "N-benzyl-2-(3-cyclohexylsulfanyl-4-methoxyphenyl)-6-methyl 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 "2021.10.14" }, value sval "2-(3-cyclohexylsulfanyl-4-methoxy-phenyl)-6-methyl-N-(phen ylmethyl)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 "2021.10.14" }, value sval "benzyl-[2-[3-(cyclohexylthio)-4-methoxy-phenyl]-6-methyl-i midazo[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 "2021.10.14" }, value sval "InChI=1S/C28H31N3OS.C2HF3O2/c1-20-13-16-26-30-27(28(31(26) 19-20)29-18-21-9-5-3-6-10-21)22-14-15-24(32-2)25(17-22)33-23-11-7-4-8-12-23;3- 2(4,5)1(6)7/h3,5-6,9-10,13-17,19,23,29H,4,7-8,11-12,18H2,1-2H3;(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NQUJZPKVMDCICD-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "571.21164755" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H32F3N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "571.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CN2C(=NC(=C2NCC3=CC=CC=C3)C4=CC(=C(C=C4)OC)SC5CCCCC5)C =C1.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 "2021.10.14" }, value sval "CC1=CN2C(=NC(=C2NCC3=CC=CC=C3)C4=CC(=C(C=C4)OC)SC5CCCCC5)C =C1.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 "2021.10.14" }, value fval { 101, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "571.21164755" } }, count { heavy-atom 40, 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 } } }