PC-Compounds ::= { { id { id cid 57814955 }, 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 }, element { f, f, f, o, o, n, n, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 22, 22, 22, 12, 13, 8, 13, 26, 11, 21, 33, 9, 12, 23, 10, 24, 25, 14, 15, 13, 16, 27, 17, 19, 28, 20, 29, 30, 31, 32, 34, 35, 36, 19, 20, 22, 37, 38, 39, 40, 41 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 12, bottom 9, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 13, bottom 16, below 27, parity clockwise, 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 }, conformers { { x { { 6135, 10, -3 }, { 5135, 10, -3 }, { 4135, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 48059, 10, -4 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 48059, 10, -4 }, { 3403, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 3959, 10, -3 }, { 48059, 10, -4 }, { 4579, 10, -3 }, { 2, 10, 0 }, { 22269, 10, -4 }, { 2, 10, 0 }, { 28469, 10, -4 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 19169, 10, -4 }, { 25369, 10, -4 }, { 31569, 10, -4 } }, y { { 375, 10, -2 }, { 475, 10, -2 }, { 375, 10, -2 }, { 75, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -375, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { -325, 10, -2 }, { -25, 10, -2 }, { -225, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -375, 10, -2 }, { -75, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { -475, 10, -2 }, { 375, 10, -2 }, { -106, 10, -2 }, { -8326, 10, -4 }, { -1423, 10, -4 }, { -206, 10, -2 }, { -387, 10, -2 }, { 94, 10, -2 }, { 94, 10, -2 }, { -42869, 10, -4 }, { -406, 10, -2 }, { -32131, 10, -4 }, { -344, 10, -2 }, { -2131, 10, -4 }, { -106, 10, -2 }, { -12869, 10, -4 }, { 256, 10, -2 }, { 256, 10, -2 }, { -475, 10, -2 }, { -537, 10, -2 }, { -475, 10, -2 } }, style { annotation { wedge-up, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 10, 10, 11, 14, 15, 18, 18 }, aid2 { 6, 14, 15, 7, 19, 20, 19, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 391, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07331800000000000000000000000000000000000003000 00000000000000010000001F00100000000C2CC19814320082C000008802A15210000200002000 000888818800880860328091319420002096008888071888C08E40000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-(methylamino)-N-[(1R)-2-oxo-1-[[4-(trifluoromethyl) phenyl]methyl]propyl]propanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-(methylamino)-N-[(2R)-3-oxo-1-[4-(trifluoromethyl)p henyl]butan-2-yl]propanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-(methylamino)-N-[(2R)-3-oxo-1- [4-(trifluoromethyl)phenyl]butan-2-yl]propanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-(methylamino)-N-[(2R)-3-oxo-1-[4-(trifluoromethyl)p henyl]butan-2-yl]propanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-(methylamino)-N-[(2R)-3-oxidanylidene-1-[4-(trifluo romethyl)phenyl]butan-2-yl]propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-N-[(1R)-2-keto-1-[4-(trifluoromethyl)benzyl]propyl]-2 -(methylamino)propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H19F3N2O2/c1-9(19-3)14(22)20-13(10(2)21)8-11-4 -6-12(7-5-11)15(16,17)18/h4-7,9,13,19H,8H2,1-3H3,(H,20,22)/t9-,13-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VYMHRSRWCMMNOL-NOZJJQNGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 22, 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 "316.13986234" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H19F3N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "316.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(=O)NC(CC1=CC=C(C=C1)C(F)(F)F)C(=O)C)NC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@H](C(=O)N[C@H](CC1=CC=C(C=C1)C(F)(F)F)C(=O)C)NC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 582, 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 "316.13986234" } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }