PC-Compounds ::= { { id { id cid 69992931 }, 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, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 34, 34, 34, 14, 17, 27, 11, 17, 39, 12, 16, 40, 14, 48, 49, 19, 27, 56, 12, 13, 14, 35, 36, 15, 37, 38, 41, 42, 43, 18, 44, 45, 19, 20, 21, 46, 47, 22, 25, 24, 50, 23, 51, 24, 26, 52, 53, 54, 55, 57, 58, 59, 28, 29, 30, 31, 60, 32, 61, 33, 34, 33, 62, 63 }, order { single, single, single, double, 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, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 7, top 12, bottom 13, below 14, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 89641, 10, -4 }, { 99641, 10, -4 }, { 109641, 10, -4 }, { 7366, 10, -3 }, { 8232, 10, -3 }, { 7366, 10, -3 }, { 65, 10, -1 }, { 5, 10, 0 }, { 5634, 10, -3 }, { 8232, 10, -3 }, { 65, 10, -1 }, { 55, 10, -1 }, { 75, 10, -1 }, { 65, 10, -1 }, { 8, 10, 0 }, { 4, 10, 0 }, { 7366, 10, -3 }, { 35, 10, -1 }, { 7366, 10, -3 }, { 4, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 5, 10, 0 }, { 2, 10, 0 }, { 8232, 10, -3 }, { 90981, 10, -4 }, { 90981, 10, -4 }, { 99641, 10, -4 }, { 99641, 10, -4 }, { 108301, 10, -4 }, { 108301, 10, -4 }, { 99641, 10, -4 }, { 49174, 10, -4 }, { 56077, 10, -4 }, { 80826, 10, -4 }, { 73923, 10, -4 }, { 59631, 10, -4 }, { 531, 10, -2 }, { 74631, 10, -4 }, { 831, 10, -2 }, { 85369, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 7154, 10, -3 }, { 67554, 10, -4 }, { 5634, 10, -3 }, { 5097, 10, -3 }, { 219, 10, -2 }, { 381, 10, -2 }, { 138, 10, -2 }, { 5, 10, 0 }, { 562, 10, -2 }, { 5, 10, 0 }, { 8769, 10, -3 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 85611, 10, -4 }, { 99641, 10, -4 }, { 113671, 10, -4 }, { 113671, 10, -4 } }, y { { 406, 10, -2 }, { 506, 10, -2 }, { 406, 10, -2 }, { -444, 10, -2 }, { -194, 10, -2 }, { 156, 10, -2 }, { -194, 10, -2 }, { -2074, 10, -3 }, { -444, 10, -2 }, { 6, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { -394, 10, -2 }, { -3806, 10, -3 }, { -2074, 10, -3 }, { -144, 10, -2 }, { -1208, 10, -3 }, { -44, 10, -2 }, { -3419, 10, -4 }, { -1208, 10, -3 }, { 5241, 10, -4 }, { 5241, 10, -4 }, { -3419, 10, -4 }, { -3419, 10, -4 }, { 13901, 10, -4 }, { 106, 10, -2 }, { 156, 10, -2 }, { 256, 10, -2 }, { 106, 10, -2 }, { 306, 10, -2 }, { 156, 10, -2 }, { 256, 10, -2 }, { 406, 10, -2 }, { -3152, 10, -3 }, { -35506, 10, -4 }, { -2728, 10, -3 }, { -23294, 10, -4 }, { -163, 10, -2 }, { -1537, 10, -3 }, { -4116, 10, -3 }, { -4343, 10, -3 }, { -3496, 10, -3 }, { -2286, 10, -3 }, { -26846, 10, -4 }, { 1426, 10, -4 }, { -5477, 10, -4 }, { -506, 10, -2 }, { -413, 10, -2 }, { -17449, 10, -4 }, { 1061, 10, -3 }, { -3419, 10, -4 }, { -9619, 10, -4 }, { -3419, 10, -4 }, { 2781, 10, -4 }, { -25, 10, -2 }, { 17001, 10, -4 }, { 19271, 10, -4 }, { 10801, 10, -4 }, { 287, 10, -2 }, { 44, 10, -2 }, { 125, 10, -2 }, { 287, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 18, 18, 20, 21, 22, 23, 28, 28, 29, 30, 31, 32 }, aid2 { 13, 20, 21, 22, 24, 23, 24, 29, 30, 31, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 718, 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 7 }, { 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 4 }, { 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 10 }, { 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 '00000371E07BB1800000000000000000000000000000000000003060 00000000000000014000001F00100000000C88C19814320082C000008802215210008200002400 000888818804C808603A80D5319421086096008889871888C08EC0000200001000008000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[[1-carbamoyl-1-[[(2,4-dimethylphenyl)methylamino]met hyl]propyl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide" }, { 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 "N-[2-[[1-amino-2-[[(2,4-dimethylphenyl)methylamino]methyl] -1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[[1-amino-2-[[(2,4-dimethylphenyl)methylamino] methyl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[[1-amino-2-[[(2,4-dimethylphenyl)methylamino]methyl] -1-oxobutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[[1-azanyl-2-[[(2,4-dimethylphenyl)methylamino]methyl ]-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-3-(trifluoromethyl) benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[[1-carbamoyl-1-[[(2,4-dimethylbenzyl)amino]methyl]pr opyl]amino]-2-keto-ethyl]-3-(trifluoromethyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H29F3N4O3/c1-4-23(22(28)34,14-29-12-18-9-8-15( 2)10-16(18)3)31-20(32)13-30-21(33)17-6-5-7-19(11-17)24(25,26)27/h5-11,29H,4,12 -14H2,1-3H3,(H2,28,34)(H,30,33)(H,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VSHPKTCPENWJED-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 29, 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 "478.21917529" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H29F3N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "478.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(CNCC1=C(C=C(C=C1)C)C)(C(=O)N)NC(=O)CNC(=O)C2=CC(=CC=C2 )C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(CNCC1=C(C=C(C=C1)C)C)(C(=O)N)NC(=O)CNC(=O)C2=CC(=CC=C2 )C(F)(F)F" }, { 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 { 113, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "478.21917529" } }, count { heavy-atom 34, 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 -1 } } }