PC-Compound ::= { id { id cid 4836800 }, 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 }, element { cl, 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, 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, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 24, 26, 26, 26, 13, 19, 13, 16, 18, 19, 20, 47, 10, 11, 13, 27, 12, 28, 29, 15, 30, 31, 14, 32, 33, 17, 34, 35, 36, 37, 38, 19, 39, 40, 41, 42, 43, 44, 45, 46, 21, 23, 22, 48, 24, 26, 25, 49, 25, 50 }, order { single, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 13, below 27, 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, 50 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 4732, 10, -3 }, { 2732, 10, -3 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 66592, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 83082, 10, -4 }, { 89282, 10, -4 }, { 95482, 10, -4 }, { 51541, 10, -4 }, { 49272, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { 35, 10, -1 }, { 55, 10, -1 }, { 45, 10, -1 }, { 45, 10, -1 }, { -1, 10, 0 }, { 0, 10, 0 }, { -1, 10, 0 }, { 15, 10, -1 }, { -25, 10, -1 }, { -3, 10, 0 }, { -3, 10, 0 }, { -4, 10, 0 }, { -15, 10, -1 }, { -45, 10, -1 }, { -4, 10, 0 }, { 0, 10, 0 }, { -55, 10, -1 }, { -15, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 3, 10, 0 }, { 35, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { 2, 10, 0 }, { 45, 10, -1 }, { -219, 10, -2 }, { -31077, 10, -4 }, { -24174, 10, -4 }, { -24174, 10, -4 }, { -31077, 10, -4 }, { -38923, 10, -4 }, { -45826, 10, -4 }, { -46077, 10, -4 }, { -39174, 10, -4 }, { -4, 10, 0 }, { -462, 10, -2 }, { -4, 10, 0 }, { -1077, 10, -4 }, { 5826, 10, -4 }, { -55, 10, -1 }, { -612, 10, -2 }, { -55, 10, -1 }, { -9631, 10, -4 }, { -181, 10, -2 }, { -20369, 10, -4 }, { 181, 10, -2 }, { 331, 10, -2 }, { 88, 10, -2 }, { 169, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 20, 20, 21, 22, 23, 24 }, aid2 { 11, 21, 23, 22, 24, 25, 25 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 474, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B3180040000000000000000000000000000000000300000 000000000000010000001F02100000000D0AC1983432C083C00000880225525000820000210700 088801886688086032C193B1942008609600C8C8071888000E0000404000010000000080800002 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-ethyl]-2-et hyl-N-methyl-hexanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-eth yl-N-methylhexanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-eth yl-N-methylhexanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2-[[4-chloranyl-3-(trifluoromethyl)phenyl]amino]-2-oxidan ylidene-ethyl]-2-ethyl-N-methyl-hexanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-keto-ethyl]-2-e thyl-N-methyl-hexanamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C18H24ClF3N2O2/c1-4-6-7-12(5-2)17(26)24(3)11-16(25) 23-13-8-9-15(19)14(10-13)18(20,21)22/h8-10,12H,4-7,11H2,1-3H3,(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "WXMNWEXWUUORKU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 39214784, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C18H24ClF3N2O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 39284357, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCC(CC)C(=O)N(C)CC(=O)NC1=CC(=C(C=C1)Cl)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCC(CC)C(=O)N(C)CC(=O)NC1=CC(=C(C=C1)Cl)C(F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 494, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 39214784, 10, -5 } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }