PC-Compounds ::= { { id { id cid 7299191 }, 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 }, element { o, n, 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28 }, aid2 { 20, 21, 7, 13, 40, 13, 16, 22, 17, 18, 19, 14, 16, 27, 28, 8, 9, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 12, 36, 37, 38, 39, 14, 15, 23, 24, 27, 20, 41, 42, 21, 43, 44, 25, 26, 45, 46, 47, 48, 28, 49, 25, 50, 26, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 112619, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 92619, 10, -4 }, { 46783, 10, -4 }, { 2, 10, 0 }, { 43211, 10, -4 }, { 46318, 10, -4 }, { 33426, 10, -4 }, { 39639, 10, -4 }, { 26747, 10, -4 }, { 29854, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 3732, 10, -3 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 107619, 10, -4 }, { 107619, 10, -4 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 41285, 10, -4 }, { 51787, 10, -4 }, { 50143, 10, -4 }, { 28162, 10, -4 }, { 35738, 10, -4 }, { 44903, 10, -4 }, { 37326, 10, -4 }, { 21278, 10, -4 }, { 22922, 10, -4 }, { 29648, 10, -4 }, { 23716, 10, -4 }, { 55956, 10, -4 }, { 98695, 10, -4 }, { 91793, 10, -4 }, { 91793, 10, -4 }, { 98695, 10, -4 }, { 113445, 10, -4 }, { 106542, 10, -4 }, { 106542, 10, -4 }, { 113445, 10, -4 }, { 2866, 10, -3 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 80719, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { -15972, 10, -4 }, { 1581, 10, -4 }, { -10972, 10, -4 }, { -15972, 10, -4 }, { -24019, 10, -4 }, { -20972, 10, -4 }, { 9024, 10, -4 }, { 18529, 10, -4 }, { 6961, 10, -4 }, { 25972, 10, -4 }, { 14404, 10, -4 }, { 2391, 10, -3 }, { -7925, 10, -4 }, { -15972, 10, -4 }, { -15972, 10, -4 }, { -20972, 10, -4 }, { -7312, 10, -4 }, { -24632, 10, -4 }, { -15972, 10, -4 }, { -7312, 10, -4 }, { -24632, 10, -4 }, { -5972, 10, -4 }, { -24632, 10, -4 }, { -7312, 10, -4 }, { -24632, 10, -4 }, { -7312, 10, -4 }, { -25972, 10, -4 }, { -10972, 10, -4 }, { 313, 10, -3 }, { 15609, 10, -4 }, { 23408, 10, -4 }, { 3685, 10, -4 }, { 1209, 10, -4 }, { 29248, 10, -4 }, { 31724, 10, -4 }, { 17325, 10, -4 }, { 9525, 10, -4 }, { 30106, 10, -4 }, { 24783, 10, -4 }, { 2859, 10, -4 }, { -1206, 10, -4 }, { -5191, 10, -4 }, { -26753, 10, -4 }, { -30738, 10, -4 }, { -5191, 10, -4 }, { -1206, 10, -4 }, { -30738, 10, -4 }, { -26753, 10, -4 }, { 228, 10, -4 }, { -30002, 10, -4 }, { -1942, 10, -4 }, { -30002, 10, -4 }, { -1942, 10, -4 }, { -32172, 10, -4 }, { -7872, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 5, 5, 6, 6, 13, 15, 15, 16, 19, 19, 22, 23, 24 }, aid2 { 13, 16, 22, 14, 16, 27, 28, 14, 23, 24, 27, 25, 26, 28, 25, 26 } } } } } }, 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 { 485, 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 5 }, { 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 1 }, { 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 4 }, { 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 '00000371E07BA0000000000000000000000000000001600000003C78 8100000000005801F000001E00100000000C28E19F063DF09FCC1C00A0033667640082802D3112 A009D8A03874988A68E2C09991972008689002D8C8271080800E08000000000000001000000000 000000000000000000'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-(4-morpholinophenyl)imidazo[1,2-a]pyrazin-3 -amine" }, { 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-[4-(4-morpholinyl)phenyl]-3-imidazo[1,2-a]p yrazinamine" }, { 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-(4-morpholin-4-ylphenyl)imidazo[1,2- a]pyrazin-3-amine" }, { 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-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyraz in-3-amine" }, { 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-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyraz in-3-amine" }, { 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-(4-morpholinophenyl)imidazo[1,2-a]pyrazin-3- yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H27N5O/c1-2-4-18(5-3-1)24-22-21(25-20-16-23-10 -11-27(20)22)17-6-8-19(9-7-17)26-12-14-28-15-13-26/h6-11,16,18,24H,1-5,12-15H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FXJIJYLUBIEQSB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "377.22156050" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H27N5O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "377.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)NC2=C(N=C3N2C=CN=C3)C4=CC=C(C=C4)N5CCOCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)NC2=C(N=C3N2C=CN=C3)C4=CC=C(C=C4)N5CCOCC5" }, { 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 { 547, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "377.22156050" } }, count { heavy-atom 28, 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 1, tautomers -1 } } }