PC-Compounds ::= { { id { id cid 56603529 }, 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 }, element { s, f, f, f, o, 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, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 38, 38, 38, 39 }, aid2 { 30, 31, 39, 39, 39, 28, 32, 37, 38, 40, 69, 40, 13, 19, 52, 19, 21, 23, 20, 21, 24, 27, 14, 15, 41, 16, 42, 43, 17, 44, 45, 18, 46, 47, 18, 48, 49, 50, 51, 20, 22, 24, 25, 26, 27, 53, 54, 28, 55, 29, 56, 57, 30, 30, 58, 33, 34, 59, 60, 61, 35, 62, 36, 63, 37, 64, 37, 65, 66, 67, 68, 40 }, order { single, single, 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, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 77988, 10, -4 }, { 41419, 10, -4 }, { 45079, 10, -4 }, { 55079, 10, -4 }, { 67988, 10, -4 }, { 97988, 10, -4 }, { 674, 10, -2 }, { 5874, 10, -3 }, { 35259, 10, -4 }, { 2269, 10, -3 }, { 32152, 10, -4 }, { 5369, 10, -4 }, { 2858, 10, -3 }, { 31687, 10, -4 }, { 18795, 10, -4 }, { 25008, 10, -4 }, { 12117, 10, -4 }, { 15223, 10, -4 }, { 32152, 10, -4 }, { 37988, 10, -4 }, { 2269, 10, -3 }, { 47988, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 52988, 10, -4 }, { 52988, 10, -4 }, { 5369, 10, -4 }, { 62988, 10, -4 }, { 62988, 10, -4 }, { 67988, 10, -4 }, { 82988, 10, -4 }, { 62988, 10, -4 }, { 92988, 10, -4 }, { 77988, 10, -4 }, { 97988, 10, -4 }, { 82988, 10, -4 }, { 92988, 10, -4 }, { 107988, 10, -4 }, { 50079, 10, -4 }, { 5874, 10, -3 }, { 26654, 10, -4 }, { 37156, 10, -4 }, { 35512, 10, -4 }, { 13532, 10, -4 }, { 21108, 10, -4 }, { 30272, 10, -4 }, { 22696, 10, -4 }, { 6648, 10, -4 }, { 8291, 10, -4 }, { 15018, 10, -4 }, { 9085, 10, -4 }, { 41325, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 49888, 10, -4 }, { 49888, 10, -4 }, { 0, 10, 0 }, { 66088, 10, -4 }, { 57619, 10, -4 }, { 59888, 10, -4 }, { 68358, 10, -4 }, { 96088, 10, -4 }, { 71788, 10, -4 }, { 104188, 10, -4 }, { 79888, 10, -4 }, { 107988, 10, -4 }, { 114188, 10, -4 }, { 107988, 10, -4 }, { 72769, 10, -4 } }, y { { 3135, 10, -3 }, { 102696, 10, -4 }, { 116356, 10, -4 }, { 99035, 10, -4 }, { 1403, 10, -3 }, { 65991, 10, -4 }, { 107696, 10, -4 }, { 122696, 10, -4 }, { 48903, 10, -4 }, { 3635, 10, -3 }, { 23303, 10, -4 }, { 2635, 10, -3 }, { 56346, 10, -4 }, { 65851, 10, -4 }, { 54284, 10, -4 }, { 73294, 10, -4 }, { 61726, 10, -4 }, { 71232, 10, -4 }, { 39397, 10, -4 }, { 3135, 10, -3 }, { 2635, 10, -3 }, { 3135, 10, -3 }, { 4135, 10, -3 }, { 2135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 3635, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 107696, 10, -4 }, { 112696, 10, -4 }, { 50452, 10, -4 }, { 62931, 10, -4 }, { 7073, 10, -3 }, { 51007, 10, -4 }, { 48531, 10, -4 }, { 7657, 10, -3 }, { 79046, 10, -4 }, { 64647, 10, -4 }, { 56847, 10, -4 }, { 77428, 10, -4 }, { 72105, 10, -4 }, { 50181, 10, -4 }, { 4755, 10, -3 }, { 1515, 10, -3 }, { 1732, 10, -3 }, { 4538, 10, -3 }, { 3945, 10, -3 }, { 4538, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 34641, 10, -4 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 627, 10, -2 }, { 59791, 10, -4 }, { 65991, 10, -4 }, { 72191, 10, -4 }, { 110796, 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 { 10, 10, 10, 11, 11, 12, 12, 19, 21, 22, 22, 23, 25, 26, 28, 29, 31, 31, 33, 34, 35, 36 }, aid2 { 19, 21, 23, 20, 21, 24, 27, 20, 24, 25, 26, 27, 28, 29, 30, 30, 33, 34, 35, 36, 37, 37 } } } } } }, 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 { 682, 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 11 }, { 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 '00000371E07BB9804000000000000000000000000001600000003C60 C100000000005801F400001F04100800000C2CC1DF163FBF9FCC1E08A80336F76C0082882D313A B009D8BA3E7C988C6EE2E4B91B9430286CD013E8E827B0D0B20E10800100000020002100020000 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-cyclohexyl-2-[3-methoxy-4-(4-methoxyphenyl)sulfanyl-phen yl]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 "2021.10.14" }, value sval "N-cyclohexyl-2-[3-methoxy-4-[(4-methoxyphenyl)thio]phenyl] -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 "2021.10.14" }, value sval "N-cyclohexyl-2-[3-methoxy-4-(4-methoxyphenyl)sulfan ylphenyl]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 "2021.10.14" }, value sval "N-cyclohexyl-2-[3-methoxy-4-(4-methoxyphenyl)sulfanylpheny l]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 "2021.10.14" }, value sval "N-cyclohexyl-2-[3-methoxy-4-(4-methoxyphenyl)sulfanyl-phen yl]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 "2021.10.14" }, value sval "cyclohexyl-[2-[3-methoxy-4-[(4-methoxyphenyl)thio]phenyl]i midazo[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 "2021.10.14" }, value sval "InChI=1S/C26H28N4O2S.C2HF3O2/c1-31-20-9-11-21(12-10-20)33- 23-13-8-18(16-22(23)32-2)25-26(28-19-6-4-3-5-7-19)30-15-14-27-17-24(30)29-25;3 -2(4,5)1(6)7/h8-17,19,28H,3-7H2,1-2H3;(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 "NOPMOKYJHKHZMZ-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 "574.18616108" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H29F3N4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "574.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)SC2=C(C=C(C=C2)C3=C(N4C=CN=CC4=N3)NC5CCCCC5 )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 "2021.10.14" }, value sval "COC1=CC=C(C=C1)SC2=C(C=C(C=C2)C3=C(N4C=CN=CC4=N3)NC5CCCCC5 )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 "2021.10.14" }, value fval { 123, 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 "574.18616108" } }, 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 } } }