PC-Compounds ::= { { id { id cid 60160193 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, element { s, f, f, f, o, o, o, o, o, o, n, n, 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, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 37, 37, 38, 38, 39, 39, 40, 41, 42, 42, 44, 44, 44, 45, 45, 45 }, aid2 { 5, 6, 12, 18, 36, 36, 36, 27, 30, 30, 41, 44, 43, 45, 17, 20, 21, 19, 24, 22, 23, 25, 16, 26, 16, 28, 29, 18, 19, 46, 47, 48, 49, 50, 22, 51, 52, 23, 53, 54, 55, 56, 57, 58, 26, 59, 60, 27, 61, 62, 28, 63, 64, 65, 31, 66, 67, 33, 32, 34, 35, 36, 38, 39, 37, 68, 40, 69, 40, 70, 41, 71, 42, 72, 73, 43, 43, 74, 75, 76, 77, 78, 79, 80 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 11, top 18, bottom 19, below 46, parity any, type tetrahedral } }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 96291, 10, -4 }, { 2366, 10, -3 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 96291, 10, -4 }, { 105801, 10, -4 }, { 82631, 10, -4 }, { 6531, 10, -3 }, { 5665, 10, -3 }, { 7397, 10, -3 }, { 91291, 10, -4 }, { 86291, 10, -4 }, { 91291, 10, -4 }, { 65468, 10, -4 }, { 54641, 10, -4 }, { 55686, 10, -4 }, { 91291, 10, -4 }, { 99381, 10, -4 }, { 83201, 10, -4 }, { 99951, 10, -4 }, { 82631, 10, -4 }, { 99951, 10, -4 }, { 82631, 10, -4 }, { 80413, 10, -4 }, { 91291, 10, -4 }, { 70468, 10, -4 }, { 82631, 10, -4 }, { 63776, 10, -4 }, { 45981, 10, -4 }, { 7397, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 7397, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 6531, 10, -3 }, { 82631, 10, -4 }, { 45981, 10, -4 }, { 6531, 10, -3 }, { 82631, 10, -4 }, { 7397, 10, -3 }, { 4799, 10, -3 }, { 82631, 10, -4 }, { 96815, 10, -4 }, { 102481, 10, -4 }, { 105045, 10, -4 }, { 77537, 10, -4 }, { 80101, 10, -4 }, { 106057, 10, -4 }, { 102072, 10, -4 }, { 8051, 10, -3 }, { 76525, 10, -4 }, { 102072, 10, -4 }, { 106057, 10, -4 }, { 76525, 10, -4 }, { 8051, 10, -3 }, { 85986, 10, -4 }, { 78704, 10, -4 }, { 93411, 10, -4 }, { 97397, 10, -4 }, { 8051, 10, -3 }, { 76525, 10, -4 }, { 65066, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 59941, 10, -4 }, { 88, 10, -1 }, { 45981, 10, -4 }, { 88, 10, -1 }, { 5109, 10, -3 }, { 4262, 10, -3 }, { 4489, 10, -3 }, { 79531, 10, -4 }, { 88, 10, -1 }, { 85731, 10, -4 } }, y { { 3749, 10, -3 }, { 71559, 10, -4 }, { 57899, 10, -4 }, { 54238, 10, -4 }, { 4749, 10, -3 }, { 4058, 10, -3 }, { -32899, 10, -4 }, { -32899, 10, -4 }, { -67899, 10, -4 }, { -77899, 10, -4 }, { 12101, 10, -4 }, { 3749, 10, -3 }, { -7899, 10, -4 }, { 35874, 10, -4 }, { 47899, 10, -4 }, { 37954, 10, -4 }, { 22101, 10, -4 }, { 27979, 10, -4 }, { 27979, 10, -4 }, { 7101, 10, -4 }, { 7101, 10, -4 }, { -2899, 10, -4 }, { -2899, 10, -4 }, { 4558, 10, -3 }, { -17899, 10, -4 }, { 44535, 10, -4 }, { -22899, 10, -4 }, { 51966, 10, -4 }, { 52899, 10, -4 }, { -37899, 10, -4 }, { 62899, 10, -4 }, { 67899, 10, -4 }, { -47899, 10, -4 }, { 67899, 10, -4 }, { 77899, 10, -4 }, { 62899, 10, -4 }, { 77899, 10, -4 }, { -52899, 10, -4 }, { -52899, 10, -4 }, { 82899, 10, -4 }, { -62899, 10, -4 }, { -62899, 10, -4 }, { -67899, 10, -4 }, { -62899, 10, -4 }, { -82899, 10, -4 }, { 19287, 10, -4 }, { 2261, 10, -3 }, { 30501, 10, -4 }, { 30501, 10, -4 }, { 2261, 10, -3 }, { 6025, 10, -4 }, { 12927, 10, -4 }, { 12927, 10, -4 }, { 6025, 10, -4 }, { -8725, 10, -4 }, { -1822, 10, -4 }, { -1822, 10, -4 }, { -8725, 10, -4 }, { 48298, 10, -4 }, { 5154, 10, -3 }, { -23725, 10, -4 }, { -16822, 10, -4 }, { -17073, 10, -4 }, { -23975, 10, -4 }, { 58031, 10, -4 }, { 53975, 10, -4 }, { 47073, 10, -4 }, { 64799, 10, -4 }, { 80999, 10, -4 }, { 80999, 10, -4 }, { -49799, 10, -4 }, { -49799, 10, -4 }, { 89099, 10, -4 }, { -65999, 10, -4 }, { -57529, 10, -4 }, { -59799, 10, -4 }, { -68268, 10, -4 }, { -88268, 10, -4 }, { -85999, 10, -4 }, { -77529, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 17, 26, 31, 31, 32, 33, 33, 34, 35, 37, 38, 39, 41, 42 }, aid2 { 16, 26, 16, 28, 11, 28, 32, 34, 35, 38, 39, 37, 40, 40, 41, 42, 43, 43 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 108, 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 "2021.05.07" }, value ival 14 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 12 }, { 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 "2021.05.07" }, value binary '00000371F07BB980400000000000000000000000000162C000003C60 8000000000000001D000001F04084000000C2CE5DE16BE8E93080402AA0334F74C70C20C0435B2 0018D8013EFCC80F6632C4F51B97312A64C011DAA987DAECBCCEA0000100001040004000020000 208000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]t riazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]ethyl 3,4-dimethoxybenzoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3,4-dimethoxybenzoic acid 2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]-4-triazolyl]methyl] -1,2-thiazolidin-4-yl]-1-piperazinyl]ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]t riazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]ethyl 3,4-dimethoxybenzoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]t riazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]ethyl 3,4-dimethoxybenzoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-[1,1-bis(oxidanylidene)-2-[[1-[[2-(trifluoromethyl)ph enyl]methyl]-1,2,3-triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]et hyl 3,4-dimethoxybenzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3,4-dimethoxybenzoic acid 2-[4-[1,1-diketo-2-[[1-[2-(trifluoromethyl)benzyl]triazol-4-yl]methyl]-1,2-th iazolidin-4-yl]piperazino]ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H35F3N6O6S/c1-42-26-8-7-21(15-27(26)43-2)28(39 )44-14-13-35-9-11-36(12-10-35)24-19-38(45(40,41)20-24)18-23-17-37(34-33-23)16- 22-5-3-4-6-25(22)29(30,31)32/h3-8,15,17,24H,9-14,16,18-20H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XEZIWBOGFXQFTQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 25, 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 "652.22908852" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H35F3N6O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "652.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C(=O)OCCN2CCN(CC2)C3CN(S(=O)(=O)C3)CC4=CN( N=N4)CC5=CC=CC=C5C(F)(F)F)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C(=O)OCCN2CCN(CC2)C3CN(S(=O)(=O)C3)CC4=CN( N=N4)CC5=CC=CC=C5C(F)(F)F)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 128, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "652.22908852" } }, count { heavy-atom 45, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }