PC-Compound ::= { id { id cid 49835975 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { f, f, f, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31 }, aid2 { 32, 32, 32, 14, 19, 9, 19, 40, 14, 25, 55, 9, 10, 12, 33, 14, 34, 15, 35, 36, 13, 16, 17, 18, 37, 38, 39, 21, 22, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 20, 23, 24, 23, 53, 24, 54, 56, 57, 26, 58, 59, 27, 28, 30, 60, 31, 61, 30, 31, 32, 62, 63 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 10, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 8, bottom 14, below 34, parity clockwise, type tetrahedral } }, coords { { type { twod, submitted }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 55981, 10, -4 }, { 65981, 10, -4 }, { 45981, 10, -4 }, { 55981, 10, -4 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 3, 10, 0 }, { 4403, 10, -3 }, { 36106, 10, -4 }, { 3212, 10, -3 }, { 1824, 10, -3 }, { 1597, 10, -3 }, { 2444, 10, -3 }, { 4403, 10, -3 }, { 2444, 10, -3 }, { 1597, 10, -3 }, { 1824, 10, -3 }, { 238, 10, -2 }, { 3, 10, 0 }, { 362, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 4, 10, 0 }, { 462, 10, -2 }, { 4, 10, 0 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 41951, 10, -4 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 58101, 10, -4 }, { 62087, 10, -4 }, { 7001, 10, -3 }, { 41951, 10, -4 }, { 7001, 10, -3 }, { 41951, 10, -4 } }, y { { 675, 10, -2 }, { 575, 10, -2 }, { 575, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -575, 10, -2 }, { -25, 10, -2 }, { -475, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -675, 10, -2 }, { -575, 10, -2 }, { -575, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { 575, 10, -2 }, { -37, 10, -2 }, { -56, 10, -2 }, { 11423, 10, -4 }, { 18326, 10, -4 }, { 2869, 10, -4 }, { -56, 10, -2 }, { -7869, 10, -4 }, { -156, 10, -2 }, { 22869, 10, -4 }, { 206, 10, -2 }, { 12131, 10, -4 }, { -675, 10, -2 }, { -737, 10, -2 }, { -675, 10, -2 }, { -513, 10, -2 }, { -575, 10, -2 }, { -637, 10, -2 }, { -637, 10, -2 }, { -575, 10, -2 }, { -513, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { 156, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { 294, 10, -2 }, { 294, 10, -2 }, { 456, 10, -2 }, { 456, 10, -2 } }, style { annotation { wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 13, 13, 20, 20, 21, 22, 26, 26, 27, 28, 29, 29 }, aid2 { 12, 6, 21, 22, 23, 24, 23, 24, 27, 28, 30, 31, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 44852105, 10, -5 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 448233763, 10, -6 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 448233763, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C25H31F3N2O2" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "InChI=1S/C25H31F3N2O2/c1-6-16(2)21(30-22(31)18-9-13-19(14-10 -18)24(3,4)5)23(32)29-15-17-7-11-20(12-8-17)25(26,27)28/h7-14,16,21H,6,15H2,1- 5H3,(H,29,32)(H,30,31)/t16-,21-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "GZFWSVUTESMLAD-KKSFZXQISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.04.04" }, value fval { 63, 10, -1 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CCC(C)C(C(=O)NCC1=CC=C(C=C1)C(F)(F)F)NC(=O)C2=CC=C(C=C2)C(C) (C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CC[C@H](C)[C@@H](C(=O)NCC1=CC=C(C=C1)C(F)(F)F)NC(=O)C2=CC=C( C=C2)C(C)(C)C" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "4-tert-butyl-N-[(2S,3S)-3-methyl-1-oxo-1-[[4-(trifluoromethy l)phenyl]methylamino]pentan-2-yl]benzamide" }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "4-tert-butyl-N-[(1S,2S)-2-methyl-1-[[4-(trifluoromethyl)phen yl]methylcarbamoyl]butyl]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "4-tert-butyl-N-[(2S,3S)-3-methyl-1-oxo-1-[[4-(trifluoromethy l)phenyl]methylamino]pentan-2-yl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "4-tert-butyl-N-[(1S,2S)-2-methyl-1-[[4-(trifluoromethyl)benz yl]carbamoyl]butyl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "4-tert-butyl-N-[(2S,3S)-3-methyl-1-oxidanylidene-1-[[4-(trif luoromethyl)phenyl]methylamino]pentan-2-yl]benzamide" }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 8 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 614, 10, 0 } }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 582, 10, -1 } }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value binary '00000371E07B3180000000000000000000000000000000000000306000 000000000000014000001F00100000000F28C19814320082C00000880221521000820000240000 0888818804C80860328095319421086096008889871888C08FC000000000000000800000000000 0000000000000000'H } }, count { heavy-atom 32, 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 4 } }