PC-Compounds ::= { { id { id cid 68097259 }, 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 }, 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, 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, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26 }, aid2 { 24, 49, 3, 7, 11, 13, 14, 19, 19, 20, 39, 19, 21, 8, 12, 9, 27, 28, 10, 29, 30, 11, 31, 32, 33, 34, 13, 14, 15, 16, 17, 18, 21, 35, 22, 36, 23, 37, 24, 25, 38, 40, 26, 41, 26, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 5, top 24, bottom 25, below 38, parity any, type tetrahedral } }, 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 }, conformers { { x { { 39174, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 43211, 10, -4 }, { 39639, 10, -4 }, { 56103, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 62619, 10, -4 }, { 59674, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 46318, 10, -4 }, { 42746, 10, -4 }, { 62781, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 36067, 10, -4 }, { 52531, 10, -4 }, { 82619, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 63815, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 46886, 10, -4 }, { 33572, 10, -4 }, { 68848, 10, -4 }, { 80719, 10, -4 }, { 80719, 10, -4 }, { 30598, 10, -4 }, { 32242, 10, -4 }, { 53809, 10, -4 }, { 58598, 10, -4 }, { 51252, 10, -4 }, { 88819, 10, -4 }, { 35033, 10, -4 } }, y { { 36891, 10, -4 }, { -36506, 10, -4 }, { -39553, 10, -4 }, { -651, 10, -3 }, { 10438, 10, -4 }, { 5057, 10, -4 }, { -26506, 10, -4 }, { -21506, 10, -4 }, { -26506, 10, -4 }, { -36506, 10, -4 }, { -41506, 10, -4 }, { -23459, 10, -4 }, { -31506, 10, -4 }, { -13953, 10, -4 }, { -31506, 10, -4 }, { -11891, 10, -4 }, { -22846, 10, -4 }, { -40166, 10, -4 }, { 2995, 10, -4 }, { 19943, 10, -4 }, { -2386, 10, -4 }, { -22846, 10, -4 }, { -40166, 10, -4 }, { 27386, 10, -4 }, { 22005, 10, -4 }, { -31506, 10, -4 }, { -16756, 10, -4 }, { -16756, 10, -4 }, { -2068, 10, -3 }, { -27582, 10, -4 }, { -35429, 10, -4 }, { -42332, 10, -4 }, { -46255, 10, -4 }, { -46255, 10, -4 }, { -16506, 10, -4 }, { -17476, 10, -4 }, { -45536, 10, -4 }, { 15328, 10, -4 }, { 9159, 10, -4 }, { -1107, 10, -4 }, { -17476, 10, -4 }, { -45536, 10, -4 }, { 30306, 10, -4 }, { 22507, 10, -4 }, { 15938, 10, -4 }, { 23284, 10, -4 }, { 28072, 10, -4 }, { -31506, 10, -4 }, { 41506, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic }, aid1 { 2, 2, 3, 4, 4, 6, 6, 7, 12, 14, 15, 15, 16, 17, 18, 20, 22, 23 }, aid2 { 3, 7, 13, 14, 19, 19, 21, 12, 13, 16, 17, 18, 21, 22, 23, 25, 26, 26 } } } } } }, 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 { 444, 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 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 5 }, { 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 '00000371E07BA0000000000000000000000000000001600000003C58 8000000000005801F000001E00180800000C28E19E063F9096C81200A203346764009284293182 A019D8A03864988A38A2C0D9D184E408689802D8C8271080C00E00000000000000000000000000 000000000000000000'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-[[4-(2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3 -yl)pyrimidin-2-yl]amino]propan-1-ol" }, { 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-[[4-(2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3 -yl)-2-pyrimidinyl]amino]-1-propanol" }, { 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-[[4-(2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3 -yl)pyrimidin-2-yl]amino]propan-1-ol" }, { 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-[[4-(2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3 -yl)pyrimidin-2-yl]amino]propan-1-ol" }, { 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-[[4-(2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3 -yl)pyrimidin-2-yl]amino]propan-1-ol" }, { 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-[[4-(2-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3 -yl)pyrimidin-2-yl]amino]propan-1-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H23N5O/c1-14(13-26)22-20-21-11-10-16(23-20)18- 17-9-5-6-12-25(17)24-19(18)15-7-3-2-4-8-15/h2-4,7-8,10-11,14,26H,5-6,9,12-13H2 ,1H3,(H,21,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NRYBZMPMTAQKBJ-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 { 26, 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 "349.19026037" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H23N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "349.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CO)NC1=NC=CC(=N1)C2=C3CCCCN3N=C2C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CO)NC1=NC=CC(=N1)C2=C3CCCCN3N=C2C4=CC=CC=C4" }, { 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 { 759, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "349.19026037" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }