PC-Compounds ::= { { id { id cid 67374978 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 8, 21, 6, 10, 23, 5, 9, 18, 10, 11, 13, 8, 12, 22, 9, 11, 13, 24, 25, 16, 14, 15, 26, 27, 28, 29, 17, 30, 17, 31, 19, 32, 33, 20, 34, 20, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 12, bottom 8, below 22, 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 }, conformers { { x { { 88564, 10, -4 }, { 72566, 10, -4 }, { 3732, 10, -3 }, { 59674, 10, -4 }, { 46783, 10, -4 }, { 75673, 10, -4 }, { 46783, 10, -4 }, { 85458, 10, -4 }, { 3732, 10, -3 }, { 62781, 10, -4 }, { 49889, 10, -4 }, { 68994, 10, -4 }, { 52619, 10, -4 }, { 56103, 10, -4 }, { 43211, 10, -4 }, { 2866, 10, -3 }, { 46318, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 98349, 10, -4 }, { 69606, 10, -4 }, { 76707, 10, -4 }, { 85663, 10, -4 }, { 91596, 10, -4 }, { 73609, 10, -4 }, { 64854, 10, -4 }, { 6438, 10, -3 }, { 58819, 10, -4 }, { 58029, 10, -4 }, { 37144, 10, -4 }, { 2866, 10, -3 }, { 42177, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 99628, 10, -4 }, { 104416, 10, -4 }, { 97071, 10, -4 } }, y { { 30096, 10, -4 }, { 9024, 10, -4 }, { -27158, 10, -4 }, { -2544, 10, -4 }, { -30206, 10, -4 }, { 18529, 10, -4 }, { -14111, 10, -4 }, { 20591, 10, -4 }, { -17158, 10, -4 }, { 6961, 10, -4 }, { -4606, 10, -4 }, { 25972, 10, -4 }, { -22158, 10, -4 }, { 14404, 10, -4 }, { 2837, 10, -4 }, { -12158, 10, -4 }, { 12342, 10, -4 }, { -32158, 10, -4 }, { -17158, 10, -4 }, { -27158, 10, -4 }, { 32158, 10, -4 }, { 1725, 10, -3 }, { 4409, 10, -4 }, { 14394, 10, -4 }, { 19718, 10, -4 }, { 30112, 10, -4 }, { 30587, 10, -4 }, { 21831, 10, -4 }, { -22158, 10, -4 }, { 20298, 10, -4 }, { 1559, 10, -4 }, { -5958, 10, -4 }, { 16957, 10, -4 }, { -38358, 10, -4 }, { -14058, 10, -4 }, { -30258, 10, -4 }, { 26092, 10, -4 }, { 33437, 10, -4 }, { 38225, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 4, 4, 5, 6, 7, 7, 9, 10, 11, 14, 15, 16, 18, 19 }, aid2 { 5, 9, 18, 10, 11, 13, 2, 9, 13, 16, 14, 15, 17, 17, 19, 20, 20 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 327, 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 4 }, { 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 1 }, { 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 '00000371E07BA0000000000000000000000000000001600000002C58 0000000000005801F800001E00180000000C28E19E063FF0B2C81400A203366764009284293182 2019D8A03864988A20E2C0D9D185A408689802D8C8271080C00E00000000000000000000000000 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 "N-[(1S)-2-methoxy-1-methyl-ethyl]-6-pyrazolo[1,5-a]pyridin -3-yl-pyridin-2-amine" }, { 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 "N-[(2S)-1-methoxypropan-2-yl]-6-(3-pyrazolo[1,5-a]pyridiny l)-2-pyridinamine" }, { 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 "N-[(2S)-1-methoxypropan-2-yl]-6-pyrazolo[1,5 -a]pyridin-3-ylpyridin-2-amine" }, { 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 "N-[(2S)-1-methoxypropan-2-yl]-6-pyrazolo[1,5-a]pyridin-3-y lpyridin-2-amine" }, { 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 "N-[(2S)-1-methoxypropan-2-yl]-6-pyrazolo[1,5-a]pyridin-3-y l-pyridin-2-amine" }, { 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 "[(1S)-2-methoxy-1-methyl-ethyl]-(6-pyrazolo[1,5-a]pyridin- 3-yl-2-pyridyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H18N4O/c1-12(11-21-2)18-16-8-5-6-14(19-16)13-1 0-17-20-9-4-3-7-15(13)20/h3-10,12H,11H2,1-2H3,(H,18,19)/t12-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LQZMRKDBNMIFJW-LBPRGKRZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 23, 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 "282.14806121" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H18N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "282.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(COC)NC1=CC=CC(=N1)C2=C3C=CC=CN3N=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@@H](COC)NC1=CC=CC(=N1)C2=C3C=CC=CN3N=C2" }, { 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 { 514, 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 "282.14806121" } }, count { heavy-atom 21, 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 } } }