PC-Compounds ::= { { id { id cid 69992928 }, 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, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 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, 16, 19, 27, 11, 14, 39, 12, 19, 42, 16, 50, 51, 22, 27, 56, 12, 13, 35, 16, 36, 15, 37, 38, 17, 40, 41, 43, 44, 45, 18, 20, 21, 25, 22, 24, 46, 23, 47, 48, 49, 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, double, single, single, single, single, double, single, double, single, single, 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 35, parity any, type tetrahedral }, tetrahedral { center 12, above 8, top 11, bottom 16, below 36, 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 { { 79282, 10, -4 }, { 89282, 10, -4 }, { 99282, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 5135, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 49272, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 68671, 10, -4 }, { 57932, 10, -4 }, { 5135, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 77331, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 } }, y { { 6, 10, 0 }, { 7, 10, 0 }, { 6, 10, 0 }, { -1, 10, 0 }, { -0, 10, 0 }, { 35, 10, -1 }, { -25, 10, -1 }, { 0, 10, 0 }, { -25, 10, -1 }, { 2, 10, 0 }, { -15, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -3, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { -4, 10, 0 }, { -45, 10, -1 }, { 5, 10, -1 }, { -45, 10, -1 }, { -55, 10, -1 }, { 15, 10, -1 }, { -6, 10, 0 }, { -55, 10, -1 }, { -4, 10, 0 }, { -7, 10, 0 }, { 3, 10, 0 }, { 35, 10, -1 }, { 45, 10, -1 }, { 3, 10, 0 }, { 5, 10, 0 }, { 35, 10, -1 }, { 45, 10, -1 }, { 6, 10, 0 }, { -181, 10, -2 }, { -69, 10, -2 }, { -5251, 10, -4 }, { -5251, 10, -4 }, { -281, 10, -2 }, { -24174, 10, -4 }, { -31077, 10, -4 }, { 31, 10, -2 }, { -9631, 10, -4 }, { -181, 10, -2 }, { -20369, 10, -4 }, { -419, 10, -2 }, { -581, 10, -2 }, { 20826, 10, -4 }, { 13923, 10, -4 }, { -281, 10, -2 }, { -281, 10, -2 }, { -581, 10, -2 }, { -34631, 10, -4 }, { -369, 10, -2 }, { -45369, 10, -4 }, { 169, 10, -2 }, { -7, 10, 0 }, { -762, 10, -2 }, { -7, 10, 0 }, { 481, 10, -2 }, { 238, 10, -2 }, { 319, 10, -2 }, { 481, 10, -2 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 17, 17, 18, 20, 21, 23, 28, 28, 29, 30, 31, 32 }, aid2 { 13, 16, 18, 20, 21, 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 { 703, 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 00000000000000014000001F00100000000C28C19814320082C000008802215210008200002400 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-2-[(2,4-dimethylphenyl)methylamino]buty l]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-3-[(2,4-dimethylphenyl)methylamino]-1-oxope ntan-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-3-[(2,4-dimethylphenyl)methylamino]- 1-oxopentan-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-3-[(2,4-dimethylphenyl)methylamino]-1-oxope ntan-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-3-[(2,4-dimethylphenyl)methylamino]-1-oxid anylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-3-(trifluoromethyl)benzami de" }, { 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-2-[(2,4-dimethylbenzyl)amino]butyl]amin o]-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/c1-4-19(29-12-17-9-8-14(2)10-15(17)3 )21(22(28)33)31-20(32)13-30-23(34)16-6-5-7-18(11-16)24(25,26)27/h5-11,19,21,29 H,4,12-13H2,1-3H3,(H2,28,33)(H,30,34)(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 "OZHVTAWPROWGRD-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 { 32, 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(C(C(=O)N)NC(=O)CNC(=O)C1=CC(=CC=C1)C(F)(F)F)NCC2=C(C=C (C=C2)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C(C(=O)N)NC(=O)CNC(=O)C1=CC(=CC=C1)C(F)(F)F)NCC2=C(C=C (C=C2)C)C" }, { 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 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }