PC-Compounds ::= { { id { id cid 67976517 }, 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 }, 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, 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, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 19, 20, 21, 21, 23, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 18, 29, 60, 17, 19, 21, 18, 44, 45, 19, 20, 22, 23, 49, 22, 24, 9, 10, 11, 34, 10, 35, 36, 37, 38, 12, 13, 15, 18, 14, 39, 16, 17, 16, 40, 41, 20, 22, 42, 24, 43, 25, 46, 47, 26, 27, 28, 48, 29, 30, 50, 51, 52, 53, 54, 55, 31, 32, 56, 33, 57, 33, 58, 59 }, order { double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 94975, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 78512, 10, -4 }, { 72764, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 98547, 10, -4 }, { 108052, 10, -4 }, { 10599, 10, -3 }, { 88762, 10, -4 }, { 82083, 10, -4 }, { 85655, 10, -4 }, { 7587, 10, -3 }, { 72298, 10, -4 }, { 69192, 10, -4 }, { 72764, 10, -4 }, { 8519, 10, -3 }, { 63301, 10, -4 }, { 786, 10, -2 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 95742, 10, -4 }, { 107179, 10, -4 }, { 114249, 10, -4 }, { 111742, 10, -4 }, { 102713, 10, -4 }, { 89796, 10, -4 }, { 68158, 10, -4 }, { 63125, 10, -4 }, { 848, 10, -2 }, { 54641, 10, -4 }, { 80438, 10, -4 }, { 72445, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 45981, 10, -4 } }, y { { 38428, 10, -4 }, { 15298, 10, -4 }, { -4702, 10, -4 }, { 43809, 10, -4 }, { -1775, 10, -3 }, { -29702, 10, -4 }, { -14702, 10, -4 }, { 2148, 10, -3 }, { 18373, 10, -4 }, { 28158, 10, -4 }, { 19418, 10, -4 }, { 26861, 10, -4 }, { 9913, 10, -4 }, { 785, 10, -3 }, { 24799, 10, -4 }, { 15293, 10, -4 }, { -1655, 10, -4 }, { 36366, 10, -4 }, { -14702, 10, -4 }, { -9702, 10, -4 }, { 298, 10, -4 }, { -19702, 10, -4 }, { -34702, 10, -4 }, { -4702, 10, -4 }, { -44702, 10, -4 }, { 298, 10, -4 }, { -49702, 10, -4 }, { -49702, 10, -4 }, { 10298, 10, -4 }, { -4702, 10, -4 }, { 15298, 10, -4 }, { 298, 10, -4 }, { 10298, 10, -4 }, { 27009, 10, -4 }, { 12235, 10, -4 }, { 18579, 10, -4 }, { 30471, 10, -4 }, { 33422, 10, -4 }, { 5298, 10, -4 }, { 29413, 10, -4 }, { 14015, 10, -4 }, { -9702, 10, -4 }, { 6498, 10, -4 }, { 49702, 10, -4 }, { 4253, 10, -3 }, { -28876, 10, -4 }, { -35779, 10, -4 }, { -50902, 10, -4 }, { -32802, 10, -4 }, { -44333, 10, -4 }, { -52802, 10, -4 }, { -55072, 10, -4 }, { -55072, 10, -4 }, { -52802, 10, -4 }, { -44333, 10, -4 }, { -10902, 10, -4 }, { 21498, 10, -4 }, { -2802, 10, -4 }, { 13398, 10, -4 }, { 21498, 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 { 3, 3, 3, 5, 5, 7, 7, 11, 11, 12, 13, 14, 15, 17, 19, 21, 26, 26, 29, 30, 31, 32 }, aid2 { 17, 19, 21, 19, 20, 22, 24, 12, 13, 15, 14, 16, 16, 20, 22, 24, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 686, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07BB0000000000000000000000018000001600000003C60 8000000000005801F400001E00100800000D0CC19F043FB69FCC1A00A8033777740082802D3532 A009D8A13E7CD8886EF2C29D139471086ED013C8D9A7B8C8E08EC0000200001800008000040000 300000000000000000'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 "2-cyclopropyl-4-[6-(2-hydroxyphenyl)-8-(isobutylamino)imid azo[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 "2021.05.07" }, value sval "2-cyclopropyl-4-[6-(2-hydroxyphenyl)-8-(2-methylpropylamin o)-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 "2021.05.07" }, value sval "2-cyclopropyl-4-[6-(2-hydroxyphenyl)-8-(2-methylpropylamin o)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 "2021.05.07" }, value sval "2-cyclopropyl-4-[6-(2-hydroxyphenyl)-8-(2-methylpropylamin o)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 "2021.05.07" }, value sval "2-cyclopropyl-4-[6-(2-hydroxyphenyl)-8-(2-methylpropylamin o)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 "2021.05.07" }, value sval "2-cyclopropyl-4-[6-(2-hydroxyphenyl)-8-(isobutylamino)imid azo[1,2-a]pyrazin-3-yl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H27N5O2/c1-15(2)12-28-25-26-29-13-22(17-9-10-1 8(24(27)33)20(11-17)16-7-8-16)31(26)14-21(30-25)19-5-3-4-6-23(19)32/h3-6,9-11, 13-16,32H,7-8,12H2,1-2H3,(H2,27,33)(H,28,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RQLXSWDXEVHKOE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 51, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "441.21647512" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H27N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "441.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CNC1=NC(=CN2C1=NC=C2C3=CC(=C(C=C3)C(=O)N)C4CC4)C5=CC= CC=C5O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CNC1=NC(=CN2C1=NC=C2C3=CC(=C(C=C3)C(=O)N)C4CC4)C5=CC= CC=C5O" }, { 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 { 106, 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 "441.21647512" } }, count { heavy-atom 33, 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 } } }