PC-Compounds ::= { { id { id cid 69993089 }, 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, 70, 71, 72, 73, 74, 75 }, 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, 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, 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, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 38, 38, 38, 20, 22, 30, 12, 18, 42, 17, 22, 57, 20, 58, 59, 23, 30, 66, 12, 14, 15, 16, 13, 39, 17, 40, 41, 43, 44, 45, 46, 47, 48, 49, 50, 51, 20, 52, 19, 53, 54, 21, 55, 56, 24, 25, 23, 60, 61, 26, 62, 27, 63, 28, 64, 28, 65, 29, 31, 67, 68, 32, 69, 70, 71, 33, 34, 35, 72, 36, 73, 37, 38, 37, 74, 75 }, 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, 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 39, parity any, type tetrahedral }, tetrahedral { center 17, above 8, top 13, bottom 20, below 52, 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, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 125263, 10, -4 }, { 115263, 10, -4 }, { 105263, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 59641, 10, -4 }, { 49641, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 68671, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 68671, 10, -4 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 49081, 10, -4 }, { 54272, 10, -4 }, { 62741, 10, -4 }, { 6501, 10, -3 }, { 5501, 10, -3 }, { 46541, 10, -4 }, { 44272, 10, -4 }, { 75252, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 75252, 10, -4 }, { 94651, 10, -4 }, { 83913, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 103312, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 101233, 10, -4 }, { 115263, 10, -4 }, { 129292, 10, -4 }, { 129292, 10, -4 } }, y { { 3905, 10, -3 }, { 4905, 10, -3 }, { 3905, 10, -3 }, { -3095, 10, -3 }, { -2095, 10, -3 }, { 1405, 10, -3 }, { -2095, 10, -3 }, { -2095, 10, -3 }, { -4595, 10, -3 }, { -95, 10, -3 }, { -3595, 10, -3 }, { -3095, 10, -3 }, { -3595, 10, -3 }, { -4095, 10, -3 }, { -4461, 10, -3 }, { -2729, 10, -3 }, { -3095, 10, -3 }, { -1595, 10, -3 }, { -595, 10, -3 }, { -3595, 10, -3 }, { -95, 10, -3 }, { -1595, 10, -3 }, { -595, 10, -3 }, { -595, 10, -3 }, { 905, 10, -3 }, { -95, 10, -3 }, { 1405, 10, -3 }, { 905, 10, -3 }, { 1405, 10, -3 }, { 905, 10, -3 }, { 2405, 10, -3 }, { 1405, 10, -3 }, { 2405, 10, -3 }, { 905, 10, -3 }, { 2905, 10, -3 }, { 1405, 10, -3 }, { 2405, 10, -3 }, { 3905, 10, -3 }, { -2785, 10, -3 }, { -407, 10, -2 }, { -407, 10, -2 }, { -1785, 10, -3 }, { -35581, 10, -4 }, { -4405, 10, -3 }, { -46319, 10, -4 }, { -4771, 10, -3 }, { -4998, 10, -3 }, { -4151, 10, -3 }, { -2419, 10, -3 }, { -2192, 10, -3 }, { -3039, 10, -3 }, { -2785, 10, -3 }, { -14873, 10, -4 }, { -21776, 10, -4 }, { -7027, 10, -4 }, { -124, 10, -4 }, { -1785, 10, -3 }, { -4905, 10, -3 }, { -4905, 10, -3 }, { -124, 10, -4 }, { -7027, 10, -4 }, { -1215, 10, -3 }, { 1215, 10, -3 }, { -405, 10, -3 }, { 2025, 10, -3 }, { -405, 10, -3 }, { 15127, 10, -4 }, { 8224, 10, -4 }, { 2405, 10, -3 }, { 3025, 10, -3 }, { 2405, 10, -3 }, { 2715, 10, -3 }, { 285, 10, -3 }, { 1095, 10, -3 }, { 2715, 10, -3 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 17, 21, 21, 24, 25, 26, 27, 32, 32, 33, 34, 35, 36 }, aid2 { 13, 13, 24, 25, 26, 27, 28, 28, 33, 34, 35, 36, 37, 37 } } } } } }, 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 { 776, 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 13 }, { 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 000888818804C808603280D5319421086096008889871C88C08F40000200000000008000040000 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-3-[2-(4-ethylphenyl)ethylamino]-4,4-dim ethyl-pentyl]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-4-[2-(4-ethylphenyl)ethylamino]-5,5-dimethy l-1-oxohexan-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-4-[2-(4-ethylphenyl)ethylamino]-5,5- dimethyl-1-oxohexan-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-4-[2-(4-ethylphenyl)ethylamino]-5,5-dimethy l-1-oxohexan-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-4-[2-(4-ethylphenyl)ethylamino]-5,5-dimeth yl-1-oxidanylidene-hexan-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-3-[2-(4-ethylphenyl)ethylamino]-4,4-dim ethyl-pentyl]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/C28H37F3N4O3/c1-5-18-9-11-19(12-10-18)13-14-33-23 (27(2,3)4)16-22(25(32)37)35-24(36)17-34-26(38)20-7-6-8-21(15-20)28(29,30)31/h6 -12,15,22-23,33H,5,13-14,16-17H2,1-4H3,(H2,32,37)(H,34,38)(H,35,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UBZCHAQLLJQYED-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 { 49, 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 "534.28177554" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C28H37F3N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "534.6" }, { 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)CCNC(CC(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)CCNC(CC(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 "534.28177554" } }, count { heavy-atom 38, 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 } } }