PC-Compounds ::= { { id { id cid 68252278 }, 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 }, element { o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 11, 22, 8, 13, 26, 5, 9, 17, 13, 14, 16, 14, 21, 18, 36, 37, 11, 12, 23, 10, 15, 14, 16, 24, 25, 27, 28, 29, 19, 18, 30, 31, 20, 32, 20, 21, 33, 34, 35, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 12, bottom 11, below 23, parity counterclockwise, 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 }, conformers { { x { { 102594, 10, -4 }, { 86596, 10, -4 }, { 5135, 10, -3 }, { 73704, 10, -4 }, { 60812, 10, -4 }, { 5724, 10, -3 }, { 25369, 10, -4 }, { 89702, 10, -4 }, { 5135, 10, -3 }, { 60812, 10, -4 }, { 99487, 10, -4 }, { 83024, 10, -4 }, { 76811, 10, -4 }, { 63919, 10, -4 }, { 4269, 10, -3 }, { 66648, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 70132, 10, -4 }, { 3403, 10, -3 }, { 60347, 10, -4 }, { 112379, 10, -4 }, { 83636, 10, -4 }, { 99693, 10, -4 }, { 105626, 10, -4 }, { 90736, 10, -4 }, { 87638, 10, -4 }, { 78883, 10, -4 }, { 78409, 10, -4 }, { 4269, 10, -3 }, { 72848, 10, -4 }, { 4269, 10, -3 }, { 72058, 10, -4 }, { 2866, 10, -3 }, { 56207, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 113658, 10, -4 }, { 118446, 10, -4 }, { 1111, 10, -2 } }, y { { 30096, 10, -4 }, { 9024, 10, -4 }, { -27158, 10, -4 }, { -2544, 10, -4 }, { -30206, 10, -4 }, { 2837, 10, -4 }, { -12158, 10, -4 }, { 18529, 10, -4 }, { -17158, 10, -4 }, { -14111, 10, -4 }, { 20591, 10, -4 }, { 25972, 10, -4 }, { 6961, 10, -4 }, { -4606, 10, -4 }, { -12158, 10, -4 }, { -22158, 10, -4 }, { -32158, 10, -4 }, { -17158, 10, -4 }, { 14404, 10, -4 }, { -27158, 10, -4 }, { 12342, 10, -4 }, { 32158, 10, -4 }, { 1725, 10, -3 }, { 14394, 10, -4 }, { 19718, 10, -4 }, { 4409, 10, -4 }, { 30112, 10, -4 }, { 30587, 10, -4 }, { 21831, 10, -4 }, { -5958, 10, -4 }, { -22158, 10, -4 }, { -38358, 10, -4 }, { 20298, 10, -4 }, { -30258, 10, -4 }, { 16957, 10, -4 }, { -15258, 10, -4 }, { -5958, 10, -4 }, { 26092, 10, -4 }, { 33437, 10, -4 }, { 38225, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 4, 4, 5, 6, 6, 8, 9, 9, 10, 13, 15, 17, 18, 19 }, aid2 { 5, 9, 17, 13, 14, 16, 14, 21, 2, 10, 15, 16, 19, 18, 20, 20, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 357, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E073A0000000000000000000000000000001600000002C58 0000000000005801F800001E00180000000C28E19F063FF0B6C81400A203366764009284293182 A019D8A03864988A28E2C0D9D185A408689802D8C8271080400C00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-[[(1S)-2-methoxy-1-methyl-ethyl]amino]pyrimidin-2-yl] pyrazolo[1,5-a]pyridin-5-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-[[(2S)-1-methoxypropan-2-yl]amino]-2-pyrimidinyl]-5-p yrazolo[1,5-a]pyridinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-2- yl]pyrazolo[1,5-a]pyridin-5-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-2-yl]pyra zolo[1,5-a]pyridin-5-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-2-yl]pyra zolo[1,5-a]pyridin-5-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-(5-aminopyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]-[(1 S)-2-methoxy-1-methyl-ethyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H18N6O/c1-10(9-22-2)19-14-3-5-17-15(20-14)12-8 -18-21-6-4-11(16)7-13(12)21/h3-8,10H,9,16H2,1-2H3,(H,17,19,20)/t10-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WMQUTOKHYLASLZ-JTQLQIEISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 9, 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 "298.15420922" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H18N6O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "298.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(COC)NC1=NC(=NC=C1)C2=C3C=C(C=CN3N=C2)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@@H](COC)NC1=NC(=NC=C1)C2=C3C=C(C=CN3N=C2)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 904, 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 "298.15420922" } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }