PC-Compounds ::= { { id { id cid 24891770 }, 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 { s, f, f, f, o, o, o, n, 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, 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, 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, 23, 23, 24, 26, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38 }, aid2 { 12, 18, 38, 38, 38, 20, 31, 39, 68, 39, 25, 26, 28, 22, 26, 25, 27, 54, 29, 32, 13, 14, 40, 15, 41, 42, 16, 43, 44, 17, 45, 46, 17, 47, 48, 49, 50, 19, 20, 21, 51, 23, 22, 24, 25, 24, 52, 53, 29, 30, 55, 56, 32, 57, 58, 33, 34, 59, 60, 61, 62, 35, 63, 36, 64, 37, 65, 37, 66, 67, 39 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, 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, single, single, single, double, single, single, double, 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 }, conformers { { x { { 119327, 10, -4 }, { 0, 10, 0 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 129327, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 74029, 10, -4 }, { 83491, 10, -4 }, { 86598, 10, -4 }, { 56708, 10, -4 }, { 114327, 10, -4 }, { 104327, 10, -4 }, { 119327, 10, -4 }, { 99327, 10, -4 }, { 114327, 10, -4 }, { 104327, 10, -4 }, { 114327, 10, -4 }, { 104327, 10, -4 }, { 119327, 10, -4 }, { 99327, 10, -4 }, { 89327, 10, -4 }, { 114327, 10, -4 }, { 104327, 10, -4 }, { 83491, 10, -4 }, { 74029, 10, -4 }, { 79919, 10, -4 }, { 65368, 10, -4 }, { 65368, 10, -4 }, { 83026, 10, -4 }, { 134327, 10, -4 }, { 56708, 10, -4 }, { 92811, 10, -4 }, { 76347, 10, -4 }, { 95917, 10, -4 }, { 79454, 10, -4 }, { 89239, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 111227, 10, -4 }, { 105404, 10, -4 }, { 98501, 10, -4 }, { 124076, 10, -4 }, { 124076, 10, -4 }, { 94578, 10, -4 }, { 94578, 10, -4 }, { 11325, 10, -3 }, { 120153, 10, -4 }, { 98501, 10, -4 }, { 105404, 10, -4 }, { 101227, 10, -4 }, { 117427, 10, -4 }, { 101227, 10, -4 }, { 92664, 10, -4 }, { 7445, 10, -3 }, { 76094, 10, -4 }, { 65368, 10, -4 }, { 65368, 10, -4 }, { 139696, 10, -4 }, { 137427, 10, -4 }, { 128958, 10, -4 }, { 51339, 10, -4 }, { 96951, 10, -4 }, { 7028, 10, -3 }, { 101984, 10, -4 }, { 75313, 10, -4 }, { 91165, 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 }, { 44407, 10, -4 }, { 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 }, { 58067, 10, -4 }, { 58067, 10, -4 }, { 57454, 10, -4 }, { 44407, 10, -4 }, { 74403, 10, -4 }, { 59407, 10, -4 }, { 39407, 10, -4 }, { 83908, 10, -4 }, { 58067, 10, -4 }, { 54407, 10, -4 }, { 8597, 10, -3 }, { 91351, 10, -4 }, { 95475, 10, -4 }, { 100856, 10, -4 }, { 102918, 10, -4 }, { 51236, 10, -4 }, { 56236, 10, -4 }, { 28796, 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 }, { 65607, 10, -4 }, { 33207, 10, -4 }, { 54967, 10, -4 }, { 63437, 10, -4 }, { 61167, 10, -4 }, { 57507, 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, 11, 11, 18, 18, 19, 20, 21, 22, 23, 26, 28, 30, 30, 33, 34, 35, 36 }, aid2 { 25, 26, 28, 22, 26, 29, 32, 19, 20, 21, 23, 24, 25, 24, 29, 32, 33, 34, 35, 36, 37, 37 } } } } } }, 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 { 652, 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 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 "2021.05.07" }, value binary '00000371E07BB1804000000000000000000000000001600000003C60 C100000000005801F400001F04100800000C0CC5DF16BFBF9FCC1E08A80336F76C0082882D313A B009D8BA3E7C988C6EE2E4B91B9430286CC013E8E82790D0830E20000080000020004000010000 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-cyclohexylsulfanyl-4-methoxy-phenyl)imidazo[ 1,2-a]pyrazin-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-[3-(cyclohexylthio)-4-methoxyphenyl]-N-(phenylmethyl)-3- imidazo[1,2-a]pyrazinamine;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-(3-cyclohexylsulfanyl-4-methoxyphenyl)im idazo[1,2-a]pyrazin-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-(3-cyclohexylsulfanyl-4-methoxyphenyl)imidazo[1 ,2-a]pyrazin-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-(3-cyclohexylsulfanyl-4-methoxy-phenyl)-N-(phenylmethyl) imidazo[1,2-a]pyrazin-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-(cyclohexylthio)-4-methoxy-phenyl]imidazo[1,2 -a]pyrazin-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/C26H28N4OS.C2HF3O2/c1-31-22-13-12-20(16-23(22)32- 21-10-6-3-7-11-21)25-26(28-17-19-8-4-2-5-9-19)30-15-14-27-18-24(30)29-25;3-2(4 ,5)1(6)7/h2,4-5,8-9,12-16,18,21,28H,3,6-7,10-11,17H2,1H3;(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 "ZWSIKLZUAPJXAF-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 "558.19124646" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H29F3N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "558.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=C(N3C=CN=CC3=N2)NCC4=CC=CC=C4)SC5CCCCC5 .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 "COC1=C(C=C(C=C1)C2=C(N3C=CN=CC3=N2)NCC4=CC=CC=C4)SC5CCCCC5 .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 { 114, 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 "558.19124646" } }, 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 } } }