PC-Compounds ::= { { id { id cid 69993091 }, 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, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 38, 38, 38, 17, 19, 26, 11, 19, 50, 18, 20, 53, 17, 54, 55, 21, 26, 62, 12, 13, 17, 14, 15, 16, 18, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 51, 52, 21, 22, 56, 57, 58, 59, 23, 60, 61, 24, 25, 27, 63, 28, 64, 30, 29, 65, 29, 66, 31, 32, 33, 34, 67, 68, 35, 69, 36, 70, 71, 72, 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, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 7, top 12, bottom 13, below 17, 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 { { 85841, 10, -4 }, { 75841, 10, -4 }, { 65841, 10, -4 }, { 2254, 10, -3 }, { 5852, 10, -3 }, { 4986, 10, -3 }, { 412, 10, -2 }, { 662, 10, -2 }, { 262, 10, -2 }, { 5852, 10, -3 }, { 412, 10, -2 }, { 412, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 49861, 10, -4 }, { 312, 10, -2 }, { 312, 10, -2 }, { 562, 10, -2 }, { 4986, 10, -3 }, { 712, 10, -2 }, { 4986, 10, -3 }, { 812, 10, -2 }, { 862, 10, -2 }, { 812, 10, -2 }, { 962, 10, -2 }, { 5852, 10, -3 }, { 862, 10, -2 }, { 1012, 10, -2 }, { 962, 10, -2 }, { 67181, 10, -4 }, { 1012, 10, -2 }, { 67181, 10, -4 }, { 75841, 10, -4 }, { 1112, 10, -2 }, { 75841, 10, -4 }, { 84501, 10, -4 }, { 84501, 10, -4 }, { 75841, 10, -4 }, { 57026, 10, -4 }, { 50123, 10, -4 }, { 35, 10, -1 }, { 412, 10, -2 }, { 474, 10, -2 }, { 46761, 10, -4 }, { 5523, 10, -3 }, { 5296, 10, -3 }, { 312, 10, -2 }, { 25, 10, -1 }, { 312, 10, -2 }, { 35831, 10, -4 }, { 50374, 10, -4 }, { 57277, 10, -4 }, { 693, 10, -2 }, { 2, 10, 0 }, { 293, 10, -2 }, { 65374, 10, -4 }, { 72277, 10, -4 }, { 4774, 10, -3 }, { 43754, 10, -4 }, { 87026, 10, -4 }, { 80123, 10, -4 }, { 6389, 10, -3 }, { 75, 10, -1 }, { 993, 10, -2 }, { 831, 10, -2 }, { 1074, 10, -2 }, { 95374, 10, -4 }, { 102277, 10, -4 }, { 61811, 10, -4 }, { 75841, 10, -4 }, { 1112, 10, -2 }, { 1174, 10, -2 }, { 1112, 10, -2 }, { 89871, 10, -4 }, { 89871, 10, -4 } }, y { { 55981, 10, -4 }, { 65981, 10, -4 }, { 55981, 10, -4 }, { -1902, 10, -3 }, { -4019, 10, -4 }, { 30981, 10, -4 }, { -4019, 10, -4 }, { -2268, 10, -3 }, { -5359, 10, -4 }, { 15981, 10, -4 }, { -14019, 10, -4 }, { -24019, 10, -4 }, { -14019, 10, -4 }, { -34019, 10, -4 }, { -29018, 10, -4 }, { -24019, 10, -4 }, { -14019, 10, -4 }, { -2268, 10, -3 }, { 981, 10, -4 }, { -3134, 10, -3 }, { 10981, 10, -4 }, { -3134, 10, -3 }, { -4, 10, 0 }, { -4866, 10, -3 }, { -4, 10, 0 }, { 25981, 10, -4 }, { -5732, 10, -3 }, { -4866, 10, -3 }, { -5732, 10, -3 }, { 30981, 10, -4 }, { -65981, 10, -4 }, { 40981, 10, -4 }, { 25981, 10, -4 }, { -65981, 10, -4 }, { 45981, 10, -4 }, { 30981, 10, -4 }, { 40981, 10, -4 }, { 55981, 10, -4 }, { -11899, 10, -4 }, { -7913, 10, -4 }, { -34019, 10, -4 }, { -40219, 10, -4 }, { -34019, 10, -4 }, { -34388, 10, -4 }, { -32118, 10, -4 }, { -23649, 10, -4 }, { -17819, 10, -4 }, { -24019, 10, -4 }, { -30219, 10, -4 }, { -919, 10, -4 }, { -248, 10, -2 }, { -28785, 10, -4 }, { -1731, 10, -3 }, { -5359, 10, -4 }, { 1, 10, -3 }, { -3346, 10, -3 }, { -37446, 10, -4 }, { 16807, 10, -4 }, { 9904, 10, -4 }, { -29219, 10, -4 }, { -25234, 10, -4 }, { 12881, 10, -4 }, { -4866, 10, -3 }, { -34631, 10, -4 }, { -6269, 10, -3 }, { -4866, 10, -3 }, { -68101, 10, -4 }, { -72087, 10, -4 }, { 44081, 10, -4 }, { 19781, 10, -4 }, { -72181, 10, -4 }, { -65981, 10, -4 }, { -59781, 10, -4 }, { 27881, 10, -4 }, { 44081, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 23, 23, 24, 25, 27, 28, 30, 30, 32, 33, 35, 36 }, aid2 { 13, 24, 25, 27, 28, 29, 29, 32, 33, 35, 36, 37, 37 } } } } } }, 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 { 791, 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 00000000000000014000001F00100000000E88C19814320082C000008802215210008200002400 000888818804C808603280D5319421086096008889871C88C08FC0000200000000008000040000 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-1-[2-[2-(4-ethylphenyl)ethylamino]ethyl ]-2,2-dimethyl-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-[[3-carbamoyl-1-[2-(4-ethylphenyl)ethylamino]-4,4-dim ethylpentan-3-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-[[3-carbamoyl-1-[2-(4-ethylphenyl)ethylamino]- 4,4-dimethylpentan-3-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-[[3-carbamoyl-1-[2-(4-ethylphenyl)ethylamino]-4,4-dim ethylpentan-3-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-[[3-aminocarbonyl-1-[2-(4-ethylphenyl)ethylamino]-4,4 -dimethyl-pentan-3-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-1-[2-[2-(4-ethylphenyl)ethylamino]ethyl ]-2,2-dimethyl-propyl]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/c1-5-19-9-11-20(12-10-19)13-15-33-16 -14-27(25(32)38,26(2,3)4)35-23(36)18-34-24(37)21-7-6-8-22(17-21)28(29,30)31/h6 -12,17,33H,5,13-16,18H2,1-4H3,(H2,32,38)(H,34,37)(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 "MFTATXXKKCOOCG-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 { 46, 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)CCNCCC(C(=O)N)(C(C)(C)C)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 "CCC1=CC=C(C=C1)CCNCCC(C(=O)N)(C(C)(C)C)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 "534.28177554" } }, count { heavy-atom 38, 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 } } }