PC-Compounds ::= { { id { id cid 52012102 }, 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 }, element { f, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20 }, aid2 { 21, 12, 5, 9, 16, 7, 12, 26, 10, 7, 8, 22, 23, 24, 25, 13, 14, 11, 15, 11, 12, 27, 19, 28, 20, 29, 17, 30, 18, 31, 18, 32, 33, 21, 34, 21, 35 }, order { single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 122619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 107619, 10, -4 }, { 107619, 10, -4 }, { 112619, 10, -4 }, { 76793, 10, -4 }, { 83695, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 64519, 10, -4 }, { 48709, 10, -4 }, { 94519, 10, -4 }, { 94519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 110719, 10, -4 }, { 110719, 10, -4 } }, y { { -933, 10, -3 }, { 16651, 10, -4 }, { 299, 10, -3 }, { -67, 10, -3 }, { -57, 10, -4 }, { -933, 10, -3 }, { -67, 10, -3 }, { -933, 10, -3 }, { 1299, 10, -3 }, { 799, 10, -3 }, { 16038, 10, -4 }, { 799, 10, -3 }, { -67, 10, -3 }, { -1799, 10, -3 }, { 1799, 10, -3 }, { -201, 10, -3 }, { 1299, 10, -3 }, { 299, 10, -3 }, { -67, 10, -3 }, { -1799, 10, -3 }, { -933, 10, -3 }, { -11451, 10, -4 }, { -15436, 10, -4 }, { 1451, 10, -4 }, { 5436, 10, -4 }, { -6039, 10, -4 }, { 21931, 10, -4 }, { 4699, 10, -4 }, { -2336, 10, -3 }, { 2419, 10, -3 }, { -821, 10, -3 }, { 1609, 10, -3 }, { -11, 10, -3 }, { 4699, 10, -4 }, { -2336, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 5, 8, 8, 9, 9, 10, 13, 14, 15, 16, 17, 19, 20 }, aid2 { 5, 9, 16, 10, 13, 14, 11, 15, 11, 19, 20, 17, 18, 18, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 357, 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 3 }, { 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 4 }, { 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 '00000371C07B21000000000000000000000000000001600000003C40 0000000000005801F000001F00180000000C08C19E0C3CC0B2C81000AA03357754009284203782 2018D8A1B864D80860F2C0D5D194A508609E00C8C9871C88808E00000000000000000000000000 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-[2-(4-fluorophenyl)ethyl]pyrazolo[1,5-a]pyridine-2-carbo xamide" }, { 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-[2-(4-fluorophenyl)ethyl]-2-pyrazolo[1,5-a]pyridinecarbo xamide" }, { 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-[2-(4-fluorophenyl)ethyl]pyrazolo[1,5-a]pyridine- 2-carboxamide" }, { 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-[2-(4-fluorophenyl)ethyl]pyrazolo[1,5-a]pyridine-2-carbo xamide" }, { 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-[2-(4-fluorophenyl)ethyl]pyrazolo[1,5-a]pyridine-2-carbo xamide" }, { 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 "N-[2-(4-fluorophenyl)ethyl]pyrazolo[1,5-a]pyridine-2-carbo xamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H14FN3O/c17-13-6-4-12(5-7-13)8-9-18-16(21)15-1 1-14-3-1-2-10-20(14)19-15/h1-7,10-11H,8-9H2,(H,18,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DIRZWIQMMNDFDB-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 { 27, 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 "283.11209024" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H14FN3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "283.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=CC(=NN2C=C1)C(=O)NCCC3=CC=C(C=C3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=CC(=NN2C=C1)C(=O)NCCC3=CC=C(C=C3)F" }, { 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 { 464, 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 "283.11209024" } }, count { heavy-atom 21, 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 } } }