PC-Compounds ::= { { id { id cid 2632862 }, 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 }, 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, 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, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 23, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 5, 6, 8, 13, 28, 28, 28, 22, 11, 12, 18, 22, 43, 21, 22, 44, 16, 29, 30, 17, 31, 32, 14, 15, 19, 33, 20, 34, 35, 36, 37, 38, 39, 40, 19, 20, 41, 42, 24, 25, 24, 26, 28, 45, 27, 46, 27, 47, 48 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 55981, 10, -4 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 65981, 10, -4 }, { 45981, 10, -4 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 66762, 10, -4 }, { 70747, 10, -4 }, { 41215, 10, -4 }, { 452, 10, -2 }, { 41951, 10, -4 }, { 7001, 10, -3 }, { 70841, 10, -4 }, { 64641, 10, -4 }, { 58441, 10, -4 }, { 5352, 10, -3 }, { 4732, 10, -3 }, { 4112, 10, -3 }, { 41951, 10, -4 }, { 7001, 10, -3 }, { 6135, 10, -3 }, { 5269, 10, -3 }, { 4403, 10, -3 }, { 3, 10, 0 }, { 1597, 10, -3 }, { 1597, 10, -3 } }, y { { 35, 10, -1 }, { -6, 10, 0 }, { -5, 10, 0 }, { -5, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { -5, 10, -1 }, { 45, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { 5, 10, 0 }, { 5, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 6, 10, 0 }, { 6, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { -4, 10, 0 }, { -35, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { -25, 10, -1 }, { -5, 10, 0 }, { 44174, 10, -4 }, { 51077, 10, -4 }, { 51077, 10, -4 }, { 44174, 10, -4 }, { 231, 10, -2 }, { 231, 10, -2 }, { 6, 10, 0 }, { 662, 10, -2 }, { 6, 10, 0 }, { 6, 10, 0 }, { 662, 10, -2 }, { 6, 10, 0 }, { 69, 10, -2 }, { 69, 10, -2 }, { -81, 10, -2 }, { -231, 10, -2 }, { -381, 10, -2 }, { -138, 10, -2 }, { -381, 10, -2 }, { -219, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 15, 18, 18, 21, 21, 23, 23, 25, 26 }, aid2 { 14, 15, 19, 20, 19, 20, 24, 25, 24, 26, 27, 27 } } } } } }, 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 { 61, 10, 1 } }, { 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 7 }, { 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 '00000371E07B31804000000000000000000000000000000000003060 00000000000000014000001F04104000000C08C1581433C182C00002880224425070C200102102 00088818086488882022C09191842008689402C8C8271080000E00040040000000000008008000 000000000000000000'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 "1-[4-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)pheny l]urea" }, { 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 "1-[4-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)pheny l]urea" }, { 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 "1-[4-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)pheny l]urea" }, { 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 "1-[4-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)pheny l]urea" }, { 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 "1-[4-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)pheny l]urea" }, { 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 "1-[4-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)pheny l]urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H20F3N3O3S/c1-3-24(4-2)28(26,27)16-10-8-14(9-1 1-16)22-17(25)23-15-7-5-6-13(12-15)18(19,20)21/h5-12H,3-4H2,1-2H3,(H2,22,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CZUSITLIFNHQMO-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 { 33, 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 "415.11774717" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H20F3N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "415.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CC)S(=O)(=O)C1=CC=C(C=C1)NC(=O)NC2=CC=CC(=C2)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 "CCN(CC)S(=O)(=O)C1=CC=C(C=C1)NC(=O)NC2=CC=CC(=C2)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 "415.11774717" } }, count { heavy-atom 28, 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 } } }