PC-Compounds ::= { { id { id cid 24982336 }, 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 }, element { cl, s, f, f, f, o, o, 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, 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, 2, 2, 2, 3, 4, 5, 6, 6, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 27, 27, 27, 28, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35 }, aid2 { 34, 7, 8, 11, 19, 36, 36, 36, 17, 18, 26, 29, 15, 16, 22, 26, 49, 25, 27, 28, 29, 30, 57, 17, 37, 38, 18, 39, 40, 41, 42, 43, 44, 20, 21, 22, 45, 23, 46, 24, 24, 47, 48, 26, 50, 51, 29, 52, 53, 54, 55, 56, 31, 33, 32, 58, 34, 36, 35, 59, 35, 60 }, order { single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 56, 57, 58, 59, 60 }, conformers { { x { { 2, 10, 0 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 4732, 10, -3 }, { 2732, 10, -3 }, { 123923, 10, -4 }, { 92942, 10, -4 }, { 102942, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 100497, 10, -4 }, { 104482, 10, -4 }, { 130029, 10, -4 }, { 126044, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 66592, 10, -4 }, { 85991, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 51541, 10, -4 }, { 49272, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { 475, 10, -2 }, { -475, 10, -2 }, { 675, 10, -2 }, { 575, 10, -2 }, { 575, 10, -2 }, { -625, 10, -2 }, { -5616, 10, -3 }, { -3884, 10, -3 }, { -175, 10, -2 }, { 125, 10, -2 }, { -525, 10, -2 }, { -175, 10, -2 }, { 25, 10, -2 }, { 275, 10, -2 }, { -475, 10, -2 }, { -625, 10, -2 }, { -525, 10, -2 }, { -675, 10, -2 }, { -425, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { -275, 10, -2 }, { -425, 10, -2 }, { -325, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { 325, 10, -2 }, { 575, 10, -2 }, { -4275, 10, -3 }, { -4275, 10, -3 }, { -61423, 10, -4 }, { -68326, 10, -4 }, { -53577, 10, -4 }, { -46674, 10, -4 }, { -7225, 10, -3 }, { -7225, 10, -3 }, { -294, 10, -2 }, { -537, 10, -2 }, { -456, 10, -2 }, { -294, 10, -2 }, { -144, 10, -2 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { 11423, 10, -4 }, { 18326, 10, -4 }, { 2869, 10, -4 }, { -56, 10, -2 }, { -7869, 10, -4 }, { 306, 10, -2 }, { 456, 10, -2 }, { 213, 10, -2 }, { 294, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 19, 19, 20, 21, 22, 23, 30, 30, 31, 32, 33, 34 }, aid2 { 20, 21, 22, 23, 24, 24, 31, 33, 32, 34, 35, 35 } } } } } }, 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 { 867, 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 10 }, { 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 8 }, { 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 '00000371E07BB9804400000000000000000000000000000000003C60 80000000000000014000001F06104000000C0AE1D83632C183C00402880225525070C200102107 000888188866880A6022C193B197200C609400D8C8071080000E00004040200100000000808040 020000000000000000'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 "2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-ethyl]-m ethyl-amino]-N-(3-morpholinosulfonylphenyl)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 "2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-me thylamino]-N-[3-(4-morpholinylsulfonyl)phenyl]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 "2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-me thylamino]-N-(3-morpholin-4-ylsulfonylphenyl)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 "2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-me thylamino]-N-(3-morpholin-4-ylsulfonylphenyl)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 "2-[[2-[[4-chloranyl-3-(trifluoromethyl)phenyl]amino]-2-oxi danylidene-ethyl]-methyl-amino]-N-(3-morpholin-4-ylsulfonylphenyl)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 "2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-keto-ethyl]- methyl-amino]-N-(3-morpholinosulfonylphenyl)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/C22H24ClF3N4O5S/c1-29(14-21(32)28-16-5-6-19(23)18 (12-16)22(24,25)26)13-20(31)27-15-3-2-4-17(11-15)36(33,34)30-7-9-35-10-8-30/h2 -6,11-12H,7-10,13-14H2,1H3,(H,27,31)(H,28,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MSZVLFGOMWHHBO-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 { 24, 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 "548.1108032" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H24ClF3N4O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "549.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(CC(=O)NC1=CC(=CC=C1)S(=O)(=O)N2CCOCC2)CC(=O)NC3=CC(=C(C =C3)Cl)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 "CN(CC(=O)NC1=CC(=CC=C1)S(=O)(=O)N2CCOCC2)CC(=O)NC3=CC(=C(C =C3)Cl)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 { 116, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "548.1108032" } }, count { heavy-atom 36, 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 } } }