PC-Compounds ::= { { id { id cid 5768213 }, 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 { f, f, f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 16, 17, 17, 18, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 15, 15, 16, 22, 20, 28, 29, 9, 11, 14, 13, 14, 18, 35, 20, 23, 40, 12, 15, 31, 13, 32, 33, 16, 34, 17, 19, 18, 36, 20, 21, 37, 22, 38, 39, 24, 25, 26, 41, 27, 42, 28, 43, 28, 44, 30, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 7, top 12, bottom 15, below 31, parity any, type tetrahedral }, tetrahedral { center 13, above 8, top 12, bottom 16, below 34, 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 { { 43147, 10, -4 }, { 53147, 10, -4 }, { 63147, 10, -4 }, { 26691, 10, -4 }, { 92106, 10, -4 }, { 132106, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 7127, 10, -3 }, { 92106, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 7127, 10, -3 }, { 77106, 10, -4 }, { 34782, 10, -4 }, { 87106, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 102106, 10, -4 }, { 107106, 10, -4 }, { 107106, 10, -4 }, { 117106, 10, -4 }, { 117106, 10, -4 }, { 122106, 10, -4 }, { 137106, 10, -4 }, { 147106, 10, -4 }, { 58517, 10, -4 }, { 38381, 10, -4 }, { 42366, 10, -4 }, { 39118, 10, -4 }, { 73196, 10, -4 }, { 73196, 10, -4 }, { 39389, 10, -4 }, { 22478, 10, -4 }, { 13834, 10, -4 }, { 89006, 10, -4 }, { 104006, 10, -4 }, { 104006, 10, -4 }, { 120206, 10, -4 }, { 120206, 10, -4 }, { 138182, 10, -4 }, { 13128, 10, -3 }, { 147106, 10, -4 }, { 153306, 10, -4 }, { 147106, 10, -4 } }, y { { -16012, 10, -4 }, { -26012, 10, -4 }, { -16012, 10, -4 }, { 992, 10, -3 }, { -4672, 10, -4 }, { 12648, 10, -4 }, { -1012, 10, -4 }, { 13988, 10, -4 }, { -4059, 10, -4 }, { 12648, 10, -4 }, { -6012, 10, -4 }, { -1012, 10, -4 }, { 8988, 10, -4 }, { 8988, 10, -4 }, { -16012, 10, -4 }, { 13988, 10, -4 }, { 12035, 10, -4 }, { 3988, 10, -4 }, { 23933, 10, -4 }, { 3988, 10, -4 }, { 26012, 10, -4 }, { 17352, 10, -4 }, { 12648, 10, -4 }, { 21308, 10, -4 }, { 3988, 10, -4 }, { 21308, 10, -4 }, { 3988, 10, -4 }, { 12648, 10, -4 }, { 21308, 10, -4 }, { 21308, 10, -4 }, { -9112, 10, -4 }, { 64, 10, -4 }, { -6838, 10, -4 }, { 5888, 10, -4 }, { -9953, 10, -4 }, { 17928, 10, -4 }, { 28082, 10, -4 }, { 31676, 10, -4 }, { 16704, 10, -4 }, { 18017, 10, -4 }, { 26678, 10, -4 }, { -1382, 10, -4 }, { 26678, 10, -4 }, { -1382, 10, -4 }, { 27414, 10, -4 }, { 23429, 10, -4 }, { 15108, 10, -4 }, { 21308, 10, -4 }, { 27508, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 11, 13, 16, 19, 21, 23, 23, 24, 25, 26, 27 }, aid2 { 16, 22, 15, 16, 19, 21, 22, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 704, 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 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 '00000371E07BB1800000000000000000000000000001220000003040 0000000000004001C000001F0018000000082CE1901633C682E20440A800AF72F4008208012522 0019A8019E6CD80E6632C4FD9B973928E4D411C8E987BCD9A19000400000000000000080000000 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-(4-ethoxyphenyl)-5-(2-furyl)-7-(trifluoromethyl)-1,5,6,7 -tetrahydropyrazolo[1,5-a]pyrimidine-2-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-(4-ethoxyphenyl)-5-(2-furanyl)-7-(trifluoromethyl)-1,5,6 ,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide" }, { 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-(4-ethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethy l)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-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-(4-ethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-1,5, 6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-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-(4-ethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-1,5, 6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-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 "5-(2-furyl)-N-p-phenetyl-7-(trifluoromethyl)-1,5,6,7-tetra hydropyrazolo[1,5-a]pyrimidine-2-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/C20H19F3N4O3/c1-2-29-13-7-5-12(6-8-13)24-19(28)15 -11-18-25-14(16-4-3-9-30-16)10-17(20(21,22)23)27(18)26-15/h3-9,11,14,17,26H,2, 10H2,1H3,(H,24,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GSLMNAQPHKHUDK-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 { 33, 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 "420.14092497" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H19F3N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "420.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=C(C=C1)NC(=O)C2=CC3=NC(CC(N3N2)C(F)(F)F)C4=CC=CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=C(C=C1)NC(=O)C2=CC3=NC(CC(N3N2)C(F)(F)F)C4=CC=CO4" }, { 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 { 791, 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 "420.14092497" } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }