PC-Compounds ::= { { id { id cid 24891772 }, 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 }, 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, 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, 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, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 35 }, aid2 { 12, 18, 35, 35, 35, 20, 32, 36, 67, 36, 23, 27, 30, 23, 26, 51, 22, 27, 31, 34, 13, 14, 37, 15, 38, 39, 16, 40, 41, 17, 42, 43, 17, 44, 45, 46, 47, 19, 20, 21, 48, 24, 22, 25, 23, 25, 49, 50, 28, 52, 53, 31, 29, 54, 55, 33, 56, 57, 34, 58, 59, 63, 64, 65, 60, 61, 62, 66, 36 }, 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, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 119326, 10, -4 }, { 0, 10, 0 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 129326, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 74028, 10, -4 }, { 86596, 10, -4 }, { 8349, 10, -3 }, { 56707, 10, -4 }, { 114326, 10, -4 }, { 104326, 10, -4 }, { 119326, 10, -4 }, { 99326, 10, -4 }, { 114326, 10, -4 }, { 104326, 10, -4 }, { 114326, 10, -4 }, { 104326, 10, -4 }, { 119326, 10, -4 }, { 99326, 10, -4 }, { 89326, 10, -4 }, { 8349, 10, -3 }, { 114326, 10, -4 }, { 104326, 10, -4 }, { 79918, 10, -4 }, { 74028, 10, -4 }, { 83024, 10, -4 }, { 76346, 10, -4 }, { 65367, 10, -4 }, { 65367, 10, -4 }, { 134326, 10, -4 }, { 79453, 10, -4 }, { 56707, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 111226, 10, -4 }, { 105402, 10, -4 }, { 985, 10, -2 }, { 124075, 10, -4 }, { 124075, 10, -4 }, { 94576, 10, -4 }, { 94576, 10, -4 }, { 113249, 10, -4 }, { 120152, 10, -4 }, { 985, 10, -2 }, { 105402, 10, -4 }, { 101226, 10, -4 }, { 117426, 10, -4 }, { 101226, 10, -4 }, { 92663, 10, -4 }, { 74449, 10, -4 }, { 76092, 10, -4 }, { 88494, 10, -4 }, { 8685, 10, -3 }, { 70877, 10, -4 }, { 7252, 10, -3 }, { 65367, 10, -4 }, { 65367, 10, -4 }, { 85346, 10, -4 }, { 81379, 10, -4 }, { 7356, 10, -3 }, { 139695, 10, -4 }, { 137426, 10, -4 }, { 128956, 10, -4 }, { 51338, 10, -4 }, { 3135, 10, -3 } }, y { { 32087, 10, -4 }, { 45205, 10, -4 }, { 58865, 10, -4 }, { 41544, 10, -4 }, { 49407, 10, -4 }, { 50205, 10, -4 }, { 65205, 10, -4 }, { 54407, 10, -4 }, { 6696, 10, -3 }, { 4136, 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 }, { 57454, 10, -4 }, { 58067, 10, -4 }, { 58067, 10, -4 }, { 74403, 10, -4 }, { 44407, 10, -4 }, { 83908, 10, -4 }, { 91351, 10, -4 }, { 59407, 10, -4 }, { 39407, 10, -4 }, { 58067, 10, -4 }, { 100856, 10, -4 }, { 54407, 10, -4 }, { 50205, 10, -4 }, { 55205, 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 }, { 80988, 10, -4 }, { 88787, 10, -4 }, { 94271, 10, -4 }, { 86472, 10, -4 }, { 65607, 10, -4 }, { 33207, 10, -4 }, { 9893, 10, -3 }, { 106749, 10, -4 }, { 102782, 10, -4 }, { 54967, 10, -4 }, { 63437, 10, -4 }, { 61167, 10, -4 }, { 57507, 10, -4 }, { 53305, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 8, 10, 10, 11, 11, 18, 18, 19, 20, 21, 22, 24, 27, 30 }, aid2 { 23, 27, 30, 22, 27, 31, 34, 19, 20, 21, 24, 25, 23, 25, 31, 34 } } } } } }, 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 { 573, 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 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 '00000371E07BB1804000000000000000000000000001600000003C60 8000000000005801F000001F04100800000C0CC5DF16BFBF9FCC1E08A80336F76C0082882D313A B009D8BA3E7C988C6EE2E4B91B9430286CD013E8E82790D0830E20000080000020004000010000 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-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 "N-butyl-2-[3-(cyclohexylthio)-4-methoxyphenyl]-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-butyl-2-(3-cyclohexylsulfanyl-4-methoxyphenyl)imi dazo[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-butyl-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 "N-butyl-2-(3-cyclohexylsulfanyl-4-methoxy-phenyl)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 "butyl-[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/C23H30N4OS.C2HF3O2/c1-3-4-12-25-23-22(26-21-16-24 -13-14-27(21)23)17-10-11-19(28-2)20(15-17)29-18-8-6-5-7-9-18;3-2(4,5)1(6)7/h10 -11,13-16,18,25H,3-9,12H2,1-2H3;(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 "QVJNBYXPKUOSFP-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 "524.20689652" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H31F3N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "524.6" }, { 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=CN=C2)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=CN=C2)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 { 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 "524.20689652" } }, count { heavy-atom 36, 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 } } }