PC-Compounds ::= { { id { id cid 68984256 }, 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, 50, 51, 52 }, element { f, f, f, o, o, o, o, n, n, c, c, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 14, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 22, 23, 23, 24, 24, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 25, 25, 25, 13, 22, 14, 28, 16, 29, 21, 11, 21, 36, 12, 13, 13, 15, 18, 12, 32, 33, 22, 15, 16, 34, 20, 19, 21, 23, 20, 35, 24, 25, 37, 38, 26, 39, 27, 40, 27, 41, 42, 30, 43, 44, 31, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 31242, 10, -4 }, { 20252, 10, -4 }, { 29152, 10, -4 }, { 62731, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 32008, 10, -4 }, { 4783, 10, -3 }, { 46551, 10, -4 }, { 54641, 10, -4 }, { 43763, 10, -4 }, { 49641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 4602, 10, -3 }, { 63301, 10, -4 }, { 40142, 10, -4 }, { 63301, 10, -4 }, { 41953, 10, -4 }, { 59641, 10, -4 }, { 55965, 10, -4 }, { 4421, 10, -3 }, { 30197, 10, -4 }, { 60033, 10, -4 }, { 54155, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 38623, 10, -4 }, { 39456, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 53997, 10, -4 }, { 68671, 10, -4 }, { 63285, 10, -4 }, { 5961, 10, -3 }, { 40565, 10, -4 }, { 66199, 10, -4 }, { 56676, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 } }, y { { 40384, 10, -4 }, { 49284, 10, -4 }, { 60274, 10, -4 }, { -677, 10, -4 }, { -36555, 10, -4 }, { -46555, 10, -4 }, { 33104, 10, -4 }, { 26059, 10, -4 }, { -677, 10, -4 }, { -16555, 10, -4 }, { 16923, 10, -4 }, { 8833, 10, -4 }, { -6555, 10, -4 }, { -31555, 10, -4 }, { -21555, 10, -4 }, { -36555, 10, -4 }, { 43284, 10, -4 }, { -21555, 10, -4 }, { 51374, 10, -4 }, { -31555, 10, -4 }, { 34149, 10, -4 }, { 8833, 10, -4 }, { 4433, 10, -3 }, { 6051, 10, -3 }, { 50329, 10, -4 }, { 53465, 10, -4 }, { 61555, 10, -4 }, { -31555, 10, -4 }, { -51555, 10, -4 }, { -36555, 10, -4 }, { -61555, 10, -4 }, { 2039, 10, -3 }, { 12463, 10, -4 }, { -18455, 10, -4 }, { -18455, 10, -4 }, { 26707, 10, -4 }, { -34655, 10, -4 }, { 13849, 10, -4 }, { 39314, 10, -4 }, { 65526, 10, -4 }, { 54113, 10, -4 }, { 67219, 10, -4 }, { -26806, 10, -4 }, { -26806, 10, -4 }, { -52632, 10, -4 }, { -45729, 10, -4 }, { -31186, 10, -4 }, { -39655, 10, -4 }, { -41925, 10, -4 }, { -61555, 10, -4 }, { -67755, 10, -4 }, { -61555, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 9, 9, 10, 10, 12, 14, 14, 16, 17, 17, 18, 19, 23, 24, 26 }, aid2 { 13, 22, 12, 13, 15, 18, 22, 15, 16, 20, 19, 23, 20, 24, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 577, 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 8 }, { 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 '00000371E07B39800000000000000000000000000001600000003060 0000000000000001D000001F00100000000C0CE19E16328692C81440A8032D72D4048288202F62 200888A1BFACD80F66BA84B53B9F392AE6C6119AA987FAFCBECEA0000100001040004000020000 208000000000000000'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-(3,4-diethoxyphenyl)oxazol-4-yl]methyl]-2-(trifluoro methyl)benzamide" }, { 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-(3,4-diethoxyphenyl)-4-oxazolyl]methyl]-2-(trifluoro methyl)benzamide" }, { 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-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]methyl]- 2-(trifluoromethyl)benzamide" }, { 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-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-(trif luoromethyl)benzamide" }, { 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-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-(trif luoromethyl)benzamide" }, { 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-(3,4-diethoxyphenyl)oxazol-4-yl]methyl]-2-(trifluoro methyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H21F3N2O4/c1-3-29-18-10-9-14(11-19(18)30-4-2)2 1-27-15(13-31-21)12-26-20(28)16-7-5-6-8-17(16)22(23,24)25/h5-11,13H,3-4,12H2,1 -2H3,(H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IEUFWOORSOSUCQ-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 { 44, 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 "434.14534164" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H21F3N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=C(C=C1)C2=NC(=CO2)CNC(=O)C3=CC=CC=C3C(F)(F)F)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=C(C=C1)C2=NC(=CO2)CNC(=O)C3=CC=CC=C3C(F)(F)F)OCC" }, { 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 { 736, 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 "434.14534164" } }, count { heavy-atom 31, 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 } } }