PC-Compounds ::= { { id { id cid 645236 }, 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 }, element { s, f, f, f, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 19, 25, 18, 18, 18, 21, 27, 17, 9, 11, 12, 11, 14, 16, 17, 20, 32, 13, 15, 18, 16, 17, 15, 19, 28, 29, 22, 21, 30, 31, 24, 23, 33, 25, 35, 26, 34, 36, 27, 37, 38 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 26691, 10, -4 }, { 53147, 10, -4 }, { 43147, 10, -4 }, { 63147, 10, -4 }, { 101136, 10, -4 }, { 67698, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 7127, 10, -3 }, { 84161, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 7127, 10, -3 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 77106, 10, -4 }, { 74376, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 87268, 10, -4 }, { 97053, 10, -4 }, { 34782, 10, -4 }, { 25, 10, -1 }, { 104473, 10, -4 }, { 2, 10, 0 }, { 113142, 10, -4 }, { 11108, 10, -3 }, { 39118, 10, -4 }, { 83306, 10, -4 }, { 87062, 10, -4 }, { 8113, 10, -3 }, { 88302, 10, -4 }, { 39389, 10, -4 }, { 103814, 10, -4 }, { 22478, 10, -4 }, { 13834, 10, -4 }, { 118801, 10, -4 }, { 115236, 10, -4 } }, y { { 777, 10, -4 }, { -35155, 10, -4 }, { -25155, 10, -4 }, { -25155, 10, -4 }, { 35155, 10, -4 }, { 1984, 10, -3 }, { -10155, 10, -4 }, { 4845, 10, -4 }, { -13203, 10, -4 }, { 1446, 10, -3 }, { -155, 10, -4 }, { -15155, 10, -4 }, { 2892, 10, -4 }, { -155, 10, -4 }, { -10155, 10, -4 }, { -5155, 10, -4 }, { 12397, 10, -4 }, { -25155, 10, -4 }, { 4845, 10, -4 }, { 23965, 10, -4 }, { 26027, 10, -4 }, { 1479, 10, -3 }, { 16869, 10, -4 }, { 19323, 10, -4 }, { 8209, 10, -4 }, { 24308, 10, -4 }, { 34093, 10, -4 }, { -13255, 10, -4 }, { -5155, 10, -4 }, { 30161, 10, -4 }, { 24838, 10, -4 }, { 9845, 10, -4 }, { 18939, 10, -4 }, { 13158, 10, -4 }, { 22533, 10, -4 }, { 7561, 10, -4 }, { 21776, 10, -4 }, { 38693, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 7, 7, 7, 8, 8, 9, 11, 12, 13, 14, 19, 21, 22, 23, 24, 26 }, aid2 { 19, 25, 21, 27, 9, 11, 12, 11, 14, 16, 13, 15, 16, 15, 22, 24, 23, 25, 26, 27 } } } } } }, 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 { 553, 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 8 }, { 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 '00000371C07BB1804000000000000000000000000001624480002C00 0000000000005801FE00001F04180000000C0CE5DF16BDB59EC81448AE03BF77F400938CAB25AA B05D98B9BE6CD88E2EFAE4FDFB87BDA8ECCE13F8E9E79891820000000000000000000000000000 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-furylmethyl)-5-(2-thienyl)-7-(trifluoromethyl)pyrazol o[1,5-a]pyrimidine-3-carboxamide" }, { 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-furanylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-3- pyrazolo[1,5-a]pyrimidinecarboxamide" }, { 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-(furan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluorome thyl)pyrazolo[1,5-a]pyrimidine-3-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-(furan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)py razolo[1,5-a]pyrimidine-3-carboxamide" }, { 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-(furan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)py razolo[1,5-a]pyrimidine-3-carboxamide" }, { 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-furfuryl)-5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1 ,5-a]pyrimidine-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H11F3N4O2S/c18-17(19,20)14-7-12(13-4-2-6-27-13 )23-15-11(9-22-24(14)15)16(25)21-8-10-3-1-5-26-10/h1-7,9H,8H2,(H,21,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YZMQIVNKDMOERB-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 { 25, 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 "392.05548127" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H11F3N4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=COC(=C1)CNC(=O)C2=C3N=C(C=C(N3N=C2)C(F)(F)F)C4=CC=CS4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=COC(=C1)CNC(=O)C2=C3N=C(C=C(N3N=C2)C(F)(F)F)C4=CC=CS4" }, { 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 { 101, 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 "392.05548127" } }, count { heavy-atom 27, 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 } } }