PC-Compounds ::= { { id { id cid 56593314 }, 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 }, element { s, 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, h, 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, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 17, 18, 18, 20, 22, 22, 23, 23, 24, 24, 24, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 5, 6, 12, 21, 21, 21, 21, 19, 28, 33, 25, 13, 19, 36, 16, 25, 39, 14, 17, 14, 18, 34, 16, 19, 22, 23, 20, 35, 20, 37, 38, 26, 40, 27, 41, 25, 28, 29, 27, 42, 43, 30, 31, 44, 32, 45, 32, 46, 47, 48, 49, 50 }, order { double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, double, 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 }, conformers { { x { { 63301, 10, -4 }, { 63301, 10, -4 }, { 73301, 10, -4 }, { 53301, 10, -4 }, { 73301, 10, -4 }, { 53301, 10, -4 }, { 54641, 10, -4 }, { 45981, 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 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 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 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 } }, y { { 4, 10, 0 }, { 6, 10, 0 }, { 5, 10, 0 }, { 5, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { -5, 10, -1 }, { -5, 10, 0 }, { -35, 10, -1 }, { 1, 10, 0 }, { -2, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { -5, 10, -1 }, { -15, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { 5, 10, 0 }, { 0, 10, 0 }, { -2, 10, 0 }, { -35, 10, -1 }, { -3, 10, 0 }, { -5, 10, -1 }, { -15, 10, -1 }, { -45, 10, -1 }, { -3, 10, 0 }, { -5, 10, 0 }, { -35, 10, -1 }, { -45, 10, -1 }, { -6, 10, 0 }, { 281, 10, -2 }, { 281, 10, -2 }, { 131, 10, -2 }, { 38, 10, -2 }, { 119, 10, -2 }, { -169, 10, -2 }, { 62, 10, -2 }, { -262, 10, -2 }, { -19, 10, -2 }, { -181, 10, -2 }, { -238, 10, -2 }, { -562, 10, -2 }, { -319, 10, -2 }, { -481, 10, -2 }, { -6, 10, 0 }, { -662, 10, -2 }, { -6, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 15, 15, 16, 17, 18, 22, 23, 24, 24, 26, 28, 29, 30, 31 }, aid2 { 14, 17, 14, 18, 16, 22, 23, 20, 20, 26, 27, 28, 29, 27, 30, 31, 32, 32 } } } } } }, 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 { 799, 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 8 }, { 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 6 }, { 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 '00000371E07B39804000000000000000000000000000000000003060 C0000000000000015000001F04100000000C0C81D81232C782C0040A880225525070C20800252A 10088819066CC80C263EE4F59B8431EC66F411C8E9C798C8208E00000000200A00000000000040 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-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl) 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-[[(2-methoxyphenyl)-oxomethyl]amino]-N-[3-(trifluorometh ylsulfonyl)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-methoxybenzoyl)amino]-N-[3-(trifluoromethylsu lfonyl)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-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl) 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 "2-[(2-methoxyphenyl)carbonylamino]-N-[3-(trifluoromethylsu lfonyl)phenyl]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-(o-anisoylamino)-N-(3-triflylphenyl)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/C22H17F3N2O5S/c1-32-19-12-5-3-10-17(19)21(29)27-1 8-11-4-2-9-16(18)20(28)26-14-7-6-8-15(13-14)33(30,31)22(23,24)25/h2-13H,1H3,(H ,26,28)(H,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HKYGEYKIJGMDPZ-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 "478.08102731" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H17F3N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "478.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC=C1C(=O)NC2=CC=CC=C2C(=O)NC3=CC(=CC=C3)S(=O)(=O) 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 "COC1=CC=CC=C1C(=O)NC2=CC=CC=C2C(=O)NC3=CC(=CC=C3)S(=O)(=O) 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 { 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 "478.08102731" } }, count { heavy-atom 33, 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 } } }