PC-Compounds ::= { { id { id cid 57381663 }, 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 }, element { o, 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 19, 20, 20, 20, 20, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 11, 33, 66, 8, 11, 41, 16, 19, 23, 21, 22, 50, 19, 25, 21, 24, 9, 10, 36, 10, 37, 38, 39, 40, 12, 13, 14, 17, 42, 18, 43, 16, 17, 18, 25, 44, 45, 21, 22, 27, 28, 46, 47, 48, 24, 49, 26, 51, 29, 30, 52, 53, 54, 55, 56, 57, 31, 58, 32, 59, 33, 34, 33, 35, 60, 61, 62, 63, 64, 65 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 92541, 10, -4 }, { 25369, 10, -4 }, { 109005, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 86793, 10, -4 }, { 6001, 10, -3 }, { 112111, 10, -4 }, { 119554, 10, -4 }, { 110049, 10, -4 }, { 9922, 10, -3 }, { 96113, 10, -4 }, { 86328, 10, -4 }, { 102791, 10, -4 }, { 899, 10, -2 }, { 86793, 10, -4 }, { 83221, 10, -4 }, { 99685, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 92629, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 10592, 10, -3 }, { 124433, 10, -4 }, { 122474, 10, -4 }, { 110923, 10, -4 }, { 103852, 10, -4 }, { 113145, 10, -4 }, { 82187, 10, -4 }, { 108858, 10, -4 }, { 77154, 10, -4 }, { 103825, 10, -4 }, { 6538, 10, -3 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 68671, 10, -4 }, { 7404, 10, -3 }, { 98829, 10, -4 }, { 4825, 10, -3 }, { 45981, 10, -4 }, { 5445, 10, -3 }, { 65571, 10, -4 }, { 7404, 10, -3 }, { 71771, 10, -4 }, { 4269, 10, -3 }, { 5672, 10, -3 }, { 22269, 10, -4 }, { 2, 10, 0 }, { 28469, 10, -4 }, { 4889, 10, -3 }, { 4269, 10, -3 }, { 3649, 10, -3 }, { 2, 10, 0 } }, y { { 39801, 10, -4 }, { 1129, 10, -3 }, { 3442, 10, -3 }, { -871, 10, -3 }, { -3371, 10, -3 }, { -21758, 10, -4 }, { -1871, 10, -3 }, { 43925, 10, -4 }, { 50604, 10, -4 }, { 5371, 10, -3 }, { 32358, 10, -4 }, { 22853, 10, -4 }, { 2079, 10, -3 }, { 1541, 10, -3 }, { 3842, 10, -4 }, { -5663, 10, -4 }, { 11285, 10, -4 }, { 5904, 10, -4 }, { -1871, 10, -3 }, { -4871, 10, -3 }, { -2371, 10, -3 }, { -3871, 10, -3 }, { -371, 10, -3 }, { -871, 10, -3 }, { -1371, 10, -3 }, { -371, 10, -3 }, { -5371, 10, -3 }, { -5371, 10, -3 }, { -871, 10, -3 }, { 629, 10, -3 }, { -371, 10, -3 }, { 1129, 10, -3 }, { 629, 10, -3 }, { -871, 10, -3 }, { 2129, 10, -3 }, { 4426, 10, -3 }, { 46778, 10, -4 }, { 56073, 10, -4 }, { 59848, 10, -4 }, { 53505, 10, -4 }, { 29805, 10, -4 }, { 25405, 10, -4 }, { 16688, 10, -4 }, { 10007, 10, -4 }, { 129, 10, -3 }, { -4561, 10, -3 }, { -32884, 10, -4 }, { -39787, 10, -4 }, { 249, 10, -3 }, { -3681, 10, -3 }, { -1371, 10, -3 }, { -48341, 10, -4 }, { -5681, 10, -3 }, { -5908, 10, -3 }, { -5908, 10, -3 }, { -5681, 10, -3 }, { -48341, 10, -4 }, { -1491, 10, -3 }, { 939, 10, -3 }, { -3341, 10, -4 }, { -1181, 10, -3 }, { -1408, 10, -3 }, { 2129, 10, -3 }, { 2749, 10, -3 }, { 2129, 10, -3 }, { 819, 10, -3 } }, 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 { 4, 4, 4, 6, 6, 7, 7, 12, 12, 13, 14, 15, 15, 16, 19, 23, 26, 26, 29, 30, 31, 32 }, aid2 { 16, 19, 23, 19, 25, 21, 24, 13, 14, 17, 18, 17, 18, 25, 21, 24, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 71, 10, 1 } }, { 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 3 }, { 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 '00000371E07BB0000000000000000000000018000001600000003C60 8000000000005801F400001E00100800000D2CC19F043FB69FCC1A00A8033777740082802D3532 A009D8A13C7CD8886EF2C29D139471086CD613C8D9A798D8E38E6000020000080000C000040000 100000000000000000'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-cyclopropyl-4-[6-(4-hydroxy-3,5-dimethyl-phenyl)-8-(isob utylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide" }, { 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-cyclopropyl-4-[6-(4-hydroxy-3,5-dimethylphenyl)-8-(2-met hylpropylamino)-3-imidazo[1,2-a]pyrazinyl]benzamide" }, { 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-cyclopropyl-4-[6-(4-hydroxy-3,5-dimethylphenyl)-8 -(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide" }, { 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-cyclopropyl-4-[6-(4-hydroxy-3,5-dimethylphenyl)-8-(2-met hylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide" }, { 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-cyclopropyl-4-[6-(3,5-dimethyl-4-oxidanyl-phenyl)-8-(2-m ethylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide" }, { 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 "N-cyclopropyl-4-[6-(4-hydroxy-3,5-dimethyl-phenyl)-8-(isob utylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H31N5O2/c1-16(2)13-29-26-27-30-14-24(19-5-7-20 (8-6-19)28(35)31-22-9-10-22)33(27)15-23(32-26)21-11-17(3)25(34)18(4)12-21/h5-8 ,11-12,14-16,22,34H,9-10,13H2,1-4H3,(H,29,32)(H,31,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XCERYGUVJFBHSO-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 { 59, 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 "469.24777525" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H31N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "469.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=CC(=C1O)C)C2=CN3C(=CN=C3C(=N2)NCC(C)C)C4=CC=C(C=C4 )C(=O)NC5CC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=CC(=C1O)C)C2=CN3C(=CN=C3C(=N2)NCC(C)C)C4=CC=C(C=C4 )C(=O)NC5CC5" }, { 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 { 916, 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 "469.24777525" } }, count { heavy-atom 35, 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 } } }