PC-Compounds ::= { { id { id cid 70010824 }, 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, 64, 65, 66, 67, 68, 69 }, 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, 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, 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, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 36, 36, 36, 18, 20, 28, 12, 17, 48, 13, 20, 51, 18, 52, 53, 21, 28, 60, 12, 14, 15, 16, 13, 37, 18, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 19, 49, 50, 22, 23, 21, 54, 55, 24, 56, 25, 57, 26, 58, 26, 59, 27, 29, 61, 62, 30, 63, 64, 65, 31, 32, 33, 66, 34, 67, 35, 36, 35, 68, 69 }, 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, single, single, single, single, single, double, single, 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 12, above 7, top 11, bottom 13, below 37, parity any, type tetrahedral }, tetrahedral { center 13, above 8, top 12, bottom 18, below 38, 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, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 90622, 10, -4 }, { 80622, 10, -4 }, { 70622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 18291, 10, -4 }, { 2056, 10, -3 }, { 2903, 10, -3 }, { 3903, 10, -3 }, { 3676, 10, -3 }, { 28291, 10, -4 }, { 4269, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 49272, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 68671, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 } }, y { { 625, 10, -2 }, { 725, 10, -2 }, { 625, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { 375, 10, -2 }, { -225, 10, -2 }, { 25, 10, -2 }, { -225, 10, -2 }, { 225, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { -1616, 10, -3 }, { 116, 10, -3 }, { -275, 10, -2 }, { -125, 10, -2 }, { -375, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -525, 10, -2 }, { -525, 10, -2 }, { -575, 10, -2 }, { -675, 10, -2 }, { 325, 10, -2 }, { -725, 10, -2 }, { 375, 10, -2 }, { 475, 10, -2 }, { 325, 10, -2 }, { 525, 10, -2 }, { 375, 10, -2 }, { 475, 10, -2 }, { 625, 10, -2 }, { -156, 10, -2 }, { -44, 10, -2 }, { 2869, 10, -4 }, { 6, 10, -2 }, { -7869, 10, -4 }, { -1306, 10, -3 }, { -2153, 10, -3 }, { -1926, 10, -3 }, { -194, 10, -3 }, { 653, 10, -3 }, { 426, 10, -3 }, { -256, 10, -2 }, { -21674, 10, -4 }, { -28577, 10, -4 }, { 56, 10, -2 }, { -256, 10, -2 }, { -256, 10, -2 }, { 23326, 10, -4 }, { 16423, 10, -4 }, { -394, 10, -2 }, { -394, 10, -2 }, { -556, 10, -2 }, { -556, 10, -2 }, { 194, 10, -2 }, { -73326, 10, -4 }, { -66423, 10, -4 }, { -67131, 10, -4 }, { -756, 10, -2 }, { -77869, 10, -4 }, { 506, 10, -2 }, { 263, 10, -2 }, { 344, 10, -2 }, { 506, 10, -2 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 13, 19, 19, 22, 23, 24, 25, 30, 30, 31, 32, 33, 34 }, aid2 { 11, 18, 22, 23, 24, 25, 26, 26, 31, 32, 33, 34, 35, 35 } } } } } }, 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 { 746, 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 11 }, { 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 '00000371F07BB1800000000000000000000000000000000000003060 00000000000000014000001F00100000000E28C19814320082C000008802215210008200002400 000888818804C808603A80D5319421086096008889871888C08F40000200000000008000040000 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 "N-[2-[[1-carbamoyl-2-[(4-ethylphenyl)methylamino]-3,3-dime thyl-butyl]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-[(4-ethylphenyl)methylamino]-4,4-dimethyl -1-oxopentan-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-[(4-ethylphenyl)methylamino]-4,4-d imethyl-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-[(4-ethylphenyl)methylamino]-4,4-dimethyl -1-oxopentan-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-[(4-ethylphenyl)methylamino]-4,4-dimethy l-1-oxidanylidene-pentan-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-2-[(4-ethylbenzyl)amino]-3,3-dimethyl-b utyl]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/C26H33F3N4O3/c1-5-16-9-11-17(12-10-16)14-31-22(25 (2,3)4)21(23(30)35)33-20(34)15-32-24(36)18-7-6-8-19(13-18)26(27,28)29/h6-13,21 -22,31H,5,14-15H2,1-4H3,(H2,30,35)(H,32,36)(H,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KKBXAOLOELHXRG-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 { 41, 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 "506.25047541" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H33F3N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "506.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=CC=C(C=C1)CNC(C(C(=O)N)NC(=O)CNC(=O)C2=CC(=CC=C2)C(F) (F)F)C(C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=CC=C(C=C1)CNC(C(C(=O)N)NC(=O)CNC(=O)C2=CC(=CC=C2)C(F) (F)F)C(C)(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 "506.25047541" } }, count { heavy-atom 36, 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 } } }