PC-Compounds ::= { { id { id cid 24406489 }, 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 }, element { s, f, f, f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30 }, aid2 { 5, 6, 8, 16, 31, 31, 31, 23, 11, 12, 19, 23, 45, 24, 25, 51, 13, 32, 33, 14, 34, 35, 15, 36, 37, 15, 38, 39, 40, 41, 17, 18, 19, 42, 21, 43, 20, 21, 22, 44, 46, 47, 48, 24, 49, 50, 26, 27, 29, 52, 30, 53, 29, 30, 31, 54, 55 }, order { double, double, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 54, 55 }, conformers { { x { { 106603, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 116603, 10, -4 }, { 96602, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 91836, 10, -4 }, { 95822, 10, -4 }, { 121369, 10, -4 }, { 117383, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 92573, 10, -4 }, { 120632, 10, -4 }, { 120632, 10, -4 }, { 89282, 10, -4 }, { 100403, 10, -4 }, { 106603, 10, -4 }, { 112803, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 63301, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 } }, y { { 1183, 10, -3 }, { -3817, 10, -3 }, { -2451, 10, -3 }, { -4183, 10, -3 }, { 1183, 10, -3 }, { 1183, 10, -3 }, { -317, 10, -3 }, { 2183, 10, -3 }, { -1817, 10, -3 }, { -1317, 10, -3 }, { 2683, 10, -3 }, { 2683, 10, -3 }, { 3683, 10, -3 }, { 3683, 10, -3 }, { 4183, 10, -3 }, { 183, 10, -3 }, { -317, 10, -3 }, { -317, 10, -3 }, { -1317, 10, -3 }, { -1817, 10, -3 }, { -1317, 10, -3 }, { -2817, 10, -3 }, { -1317, 10, -3 }, { -1817, 10, -3 }, { -1817, 10, -3 }, { -2817, 10, -3 }, { -1317, 10, -3 }, { -2817, 10, -3 }, { -3317, 10, -3 }, { -1817, 10, -3 }, { -3317, 10, -3 }, { 21004, 10, -4 }, { 27907, 10, -4 }, { 27907, 10, -4 }, { 21004, 10, -4 }, { 35754, 10, -4 }, { 42656, 10, -4 }, { 42656, 10, -4 }, { 35754, 10, -4 }, { 4658, 10, -3 }, { 4658, 10, -3 }, { -7, 10, -3 }, { -7, 10, -3 }, { -1627, 10, -3 }, { -2437, 10, -3 }, { -2817, 10, -3 }, { -3437, 10, -3 }, { -2817, 10, -3 }, { -22919, 10, -4 }, { -22919, 10, -4 }, { -697, 10, -3 }, { -3127, 10, -3 }, { -697, 10, -3 }, { -3937, 10, -3 }, { -1507, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 18, 19, 20, 25, 25, 26, 27, 28, 28 }, aid2 { 17, 18, 19, 21, 20, 21, 26, 27, 29, 30, 29, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 697, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B31804000000000000000000000000000000000003C60 80000000000000014000001F04104000000C08C1D81432C182C00002880225525070C200102102 00088898886488086022C091B194200C609400C8C8071080000E18000000200200003000000040 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-methyl-5-(1-piperidylsulfonyl)phenyl]-2-[4-(trifluoro methyl)anilino]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-methyl-5-(1-piperidinylsulfonyl)phenyl]-2-[4-(trifluo romethyl)anilino]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-[4-(t rifluoromethyl)anilino]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-[4-(trifluor omethyl)anilino]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-methyl-5-piperidin-1-ylsulfonyl-phenyl)-2-[[4-(triflu oromethyl)phenyl]amino]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-methyl-5-piperidinosulfonyl-phenyl)-2-[4-(trifluorome thyl)anilino]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H24F3N3O3S/c1-15-5-10-18(31(29,30)27-11-3-2-4- 12-27)13-19(15)26-20(28)14-25-17-8-6-16(7-9-17)21(22,23)24/h5-10,13,25H,2-4,11 -12,14H2,1H3,(H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UJQYLKZWCVBCQK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "455.14904730" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H24F3N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "455.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)NC(=O)CNC3=CC=C(C=C3)C(F) (F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)NC(=O)CNC3=CC=C(C=C3)C(F) (F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 869, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "455.14904730" } }, count { heavy-atom 31, 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 } } }