PC-Compounds ::= { { id { id cid 56593305 }, 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 }, element { s, f, f, f, f, f, f, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 23, 24, 24, 24, 26, 26, 27, 27, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 9, 10, 15, 25, 25, 25, 25, 37, 37, 37, 29, 36, 22, 28, 16, 22, 40, 19, 28, 43, 17, 20, 17, 21, 38, 19, 22, 26, 27, 23, 39, 23, 41, 42, 28, 29, 32, 30, 44, 31, 45, 33, 31, 46, 47, 34, 48, 35, 49, 35, 50, 51, 37, 52, 53 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 63301, 10, -4 }, { 63301, 10, -4 }, { 73301, 10, -4 }, { 53301, 10, -4 }, { 2866, 10, -3 }, { 4232, 10, -3 }, { 3232, 10, -3 }, { 45981, 10, -4 }, { 73301, 10, -4 }, { 53301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 40611, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 } }, y { { 4683, 10, -3 }, { 6683, 10, -3 }, { 5683, 10, -3 }, { 5683, 10, -3 }, { -6317, 10, -3 }, { -6683, 10, -3 }, { -4951, 10, -3 }, { -4317, 10, -3 }, { 4683, 10, -3 }, { 4683, 10, -3 }, { 183, 10, -3 }, { -2817, 10, -3 }, { 1683, 10, -3 }, { -1317, 10, -3 }, { 3683, 10, -3 }, { 2183, 10, -3 }, { 3183, 10, -3 }, { 183, 10, -3 }, { -817, 10, -3 }, { 3183, 10, -3 }, { 1683, 10, -3 }, { 683, 10, -3 }, { 2183, 10, -3 }, { -2817, 10, -3 }, { 5683, 10, -3 }, { 683, 10, -3 }, { -1317, 10, -3 }, { -2317, 10, -3 }, { -3817, 10, -3 }, { 183, 10, -3 }, { -817, 10, -3 }, { -2317, 10, -3 }, { -4317, 10, -3 }, { -2817, 10, -3 }, { -3817, 10, -3 }, { -5317, 10, -3 }, { -5817, 10, -3 }, { 3493, 10, -3 }, { 3493, 10, -3 }, { 1993, 10, -3 }, { 1063, 10, -3 }, { 1873, 10, -3 }, { -1007, 10, -3 }, { 1303, 10, -3 }, { -1937, 10, -3 }, { 493, 10, -3 }, { -1127, 10, -3 }, { -1697, 10, -3 }, { -4937, 10, -3 }, { -2507, 10, -3 }, { -4127, 10, -3 }, { -58996, 10, -4 }, { -52093, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 16, 18, 18, 19, 20, 21, 24, 24, 26, 27, 29, 30, 32, 33, 34 }, aid2 { 17, 20, 17, 21, 19, 26, 27, 23, 23, 29, 32, 30, 31, 33, 31, 34, 35, 35 } } } } } }, 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 { 905, 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 11 }, { 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 2 }, { 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 7 }, { 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 '00000371E07B39C04000000000000000000000000000000000003060 C0000000000000015000001F04100000000C0CA1D81230C782C0040A880225525070C20800252A 10088819066CC80C263EE4F59B8639ECE6F411C8E9C798C8208E00000000200A00000000000040 140000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]-N-[3-(trifluor omethylsulfonyl)phenyl]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 "2-[[oxo-[2-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]-N-[ 3-(trifluoromethylsulfonyl)phenyl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]-N-[3-(t rifluoromethylsulfonyl)phenyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]-N-[3-(trifluor omethylsulfonyl)phenyl]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-[3-(trifluoromethylsulfonyl)phenyl]-2-[[2-[2,2,2-tris(fl uoranyl)ethoxy]phenyl]carbonylamino]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[2-(2,2,2-trifluoroethoxy)benzoyl]amino]-N-(3-triflylph enyl)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/C23H16F6N2O5S/c24-22(25,26)13-36-19-11-4-2-9-17(1 9)21(33)31-18-10-3-1-8-16(18)20(32)30-14-6-5-7-15(12-14)37(34,35)23(27,28)29/h 1-12H,13H2,(H,30,32)(H,31,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IJPVGGQIVOIEAF-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 { 57, 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 "546.06841176" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H16F6N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "546.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)C(=O)NC2=CC(=CC=C2)S(=O)(=O)C(F)(F)F)NC(=O)C 3=CC=CC=C3OCC(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 "C1=CC=C(C(=C1)C(=O)NC2=CC(=CC=C2)S(=O)(=O)C(F)(F)F)NC(=O)C 3=CC=CC=C3OCC(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 { 11, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "546.06841176" } }, count { heavy-atom 37, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }