PC-Compounds ::= { { id { id cid 24892464 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37, 38 }, aid2 { 15, 21, 38, 38, 38, 26, 37, 39, 70, 39, 16, 20, 27, 16, 23, 51, 18, 20, 30, 31, 13, 14, 40, 41, 15, 42, 43, 17, 44, 45, 46, 47, 18, 25, 48, 49, 19, 22, 24, 30, 22, 26, 50, 29, 52, 53, 28, 54, 55, 56, 57, 28, 31, 58, 59, 32, 33, 60, 61, 34, 62, 35, 63, 36, 64, 36, 65, 66, 67, 68, 69, 39 }, order { 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, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, 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, 69, 70 }, conformers { { x { { 119327, 10, -4 }, { 0, 10, 0 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 129327, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 74028, 10, -4 }, { 86597, 10, -4 }, { 83491, 10, -4 }, { 56708, 10, -4 }, { 114327, 10, -4 }, { 119327, 10, -4 }, { 119327, 10, -4 }, { 114327, 10, -4 }, { 83491, 10, -4 }, { 114327, 10, -4 }, { 89327, 10, -4 }, { 99327, 10, -4 }, { 74028, 10, -4 }, { 114327, 10, -4 }, { 104327, 10, -4 }, { 79919, 10, -4 }, { 104327, 10, -4 }, { 119327, 10, -4 }, { 119327, 10, -4 }, { 65368, 10, -4 }, { 114327, 10, -4 }, { 83025, 10, -4 }, { 65368, 10, -4 }, { 56708, 10, -4 }, { 76347, 10, -4 }, { 9281, 10, -3 }, { 79454, 10, -4 }, { 95917, 10, -4 }, { 89239, 10, -4 }, { 134327, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 109577, 10, -4 }, { 109577, 10, -4 }, { 124076, 10, -4 }, { 124076, 10, -4 }, { 124076, 10, -4 }, { 124076, 10, -4 }, { 109577, 10, -4 }, { 109577, 10, -4 }, { 109577, 10, -4 }, { 109577, 10, -4 }, { 101227, 10, -4 }, { 92664, 10, -4 }, { 7445, 10, -3 }, { 76093, 10, -4 }, { 101227, 10, -4 }, { 113957, 10, -4 }, { 122427, 10, -4 }, { 124696, 10, -4 }, { 65368, 10, -4 }, { 117427, 10, -4 }, { 65368, 10, -4 }, { 51339, 10, -4 }, { 7028, 10, -3 }, { 96951, 10, -4 }, { 75313, 10, -4 }, { 101984, 10, -4 }, { 91165, 10, -4 }, { 139696, 10, -4 }, { 137427, 10, -4 }, { 128957, 10, -4 }, { 3135, 10, -3 } }, y { { 57331, 10, -4 }, { 58858, 10, -4 }, { 72518, 10, -4 }, { 55198, 10, -4 }, { 74651, 10, -4 }, { 63858, 10, -4 }, { 78858, 10, -4 }, { 79651, 10, -4 }, { 92204, 10, -4 }, { 66604, 10, -4 }, { 69651, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 82699, 10, -4 }, { 1403, 10, -3 }, { 74651, 10, -4 }, { 74651, 10, -4 }, { 69651, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 99647, 10, -4 }, { 83312, 10, -4 }, { 5369, 10, -4 }, { 74651, 10, -4 }, { 84651, 10, -4 }, { 83312, 10, -4 }, { 109152, 10, -4 }, { 64651, 10, -4 }, { 79651, 10, -4 }, { 116595, 10, -4 }, { 111214, 10, -4 }, { 1261, 10, -2 }, { 12072, 10, -3 }, { 128163, 10, -4 }, { 83312, 10, -4 }, { 63858, 10, -4 }, { 68858, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 60622, 10, -4 }, { 93482, 10, -4 }, { 102567, 10, -4 }, { 94768, 10, -4 }, { 88681, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 90851, 10, -4 }, { 88681, 10, -4 }, { 58451, 10, -4 }, { 82751, 10, -4 }, { 115317, 10, -4 }, { 1066, 10, -2 }, { 130715, 10, -4 }, { 121998, 10, -4 }, { 134056, 10, -4 }, { 80212, 10, -4 }, { 88681, 10, -4 }, { 86412, 10, -4 }, { 66958, 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, 10, 10, 11, 11, 16, 19, 19, 20, 21, 21, 24, 26, 27, 29, 29, 32, 33, 34, 35 }, aid2 { 16, 20, 27, 18, 20, 30, 31, 18, 22, 24, 30, 22, 26, 28, 28, 31, 32, 33, 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 { 615, 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 11 }, { 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 8000000000005801F400001F04100800000C0CC5DF16BFBF9FCC1E08A80336F76C0082882D313A 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-hexylsulfanyl-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-(hexylthio)-4-methoxyphenyl]-N-(phenylmethyl)-3-imida zo[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-hexylsulfanyl-4-methoxyphenyl)imidazo [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-hexylsulfanyl-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-hexylsulfanyl-4-methoxy-phenyl)-N-(phenylmethyl)imida zo[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-(hexylthio)-4-methoxy-phenyl]imidazo[1,2-a]py razin-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/C26H30N4OS.C2HF3O2/c1-3-4-5-9-16-32-23-17-21(12-1 3-22(23)31-2)25-26(28-18-20-10-7-6-8-11-20)30-15-14-27-19-24(30)29-25;3-2(4,5) 1(6)7/h6-8,10-15,17,19,28H,3-5,9,16,18H2,1-2H3;(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 "QAYRWDHZKXRQFA-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 "560.20689652" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H31F3N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "560.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCSC1=C(C=CC(=C1)C2=C(N3C=CN=CC3=N2)NCC4=CC=CC=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 "CCCCCCSC1=C(C=CC(=C1)C2=C(N3C=CN=CC3=N2)NCC4=CC=CC=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 { 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 "560.20689652" } }, 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 } } }