PC-Compounds ::= { { id { id cid 53362002 }, 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 { cl, cl, s, s, f, f, f, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 24, 24, 25, 25, 26, 26, 27, 28, 28, 30, 31 }, aid2 { 27, 30, 22, 23, 23, 29, 29, 29, 19, 21, 16, 17, 18, 12, 14, 15, 19, 43, 20, 21, 23, 16, 32, 33, 17, 34, 35, 36, 37, 38, 39, 40, 41, 42, 20, 44, 45, 22, 24, 25, 46, 26, 27, 28, 29, 30, 31, 47, 31, 48 }, order { single, single, single, single, double, 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, single, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single } }, stereo { planar { left 22, ltop 3, lbottom 21, right 24, rtop 25, rbottom 46, parity same, type planar } }, 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 { { 63301, 10, -4 }, { 63301, 10, -4 }, { 63776, 10, -4 }, { 80413, 10, -4 }, { 2366, 10, -3 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 85358, 10, -4 }, { 48255, 10, -4 }, { 113383, 10, -4 }, { 93493, 10, -4 }, { 83548, 10, -4 }, { 65468, 10, -4 }, { 9756, 10, -3 }, { 99371, 10, -4 }, { 107506, 10, -4 }, { 109316, 10, -4 }, { 123329, 10, -4 }, { 7948, 10, -3 }, { 69535, 10, -4 }, { 55686, 10, -4 }, { 54641, 10, -4 }, { 70468, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 97993, 10, -4 }, { 91544, 10, -4 }, { 93798, 10, -4 }, { 10108, 10, -3 }, { 113078, 10, -4 }, { 105797, 10, -4 }, { 108884, 10, -4 }, { 115332, 10, -4 }, { 123977, 10, -4 }, { 129495, 10, -4 }, { 122681, 10, -4 }, { 79904, 10, -4 }, { 69968, 10, -4 }, { 63519, 10, -4 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 } }, y { { -18783, 10, -4 }, { -38783, 10, -4 }, { -7851, 10, -4 }, { -1464, 10, -4 }, { -27444, 10, -4 }, { -13783, 10, -4 }, { -10123, 10, -4 }, { 10332, 10, -4 }, { 12853, 10, -4 }, { 30693, 10, -4 }, { 28602, 10, -4 }, { 27557, 10, -4 }, { 8241, 10, -4 }, { 37738, 10, -4 }, { 20512, 10, -4 }, { 38783, 10, -4 }, { 21558, 10, -4 }, { 31738, 10, -4 }, { 18422, 10, -4 }, { 17376, 10, -4 }, { 6162, 10, -4 }, { -3783, 10, -4 }, { -419, 10, -4 }, { -8783, 10, -4 }, { -18783, 10, -4 }, { -23783, 10, -4 }, { -23783, 10, -4 }, { -33783, 10, -4 }, { -18783, 10, -4 }, { -33783, 10, -4 }, { -38783, 10, -4 }, { 43923, 10, -4 }, { 39238, 10, -4 }, { 17794, 10, -4 }, { 14552, 10, -4 }, { 41501, 10, -4 }, { 44743, 10, -4 }, { 15373, 10, -4 }, { 20058, 10, -4 }, { 25572, 10, -4 }, { 32386, 10, -4 }, { 37904, 10, -4 }, { 32573, 10, -4 }, { 23561, 10, -4 }, { 18876, 10, -4 }, { -5683, 10, -4 }, { -36883, 10, -4 }, { -44983, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 25, 25, 26, 27, 28, 30 }, aid2 { 26, 27, 28, 30, 31, 31 } } } } } }, 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 { 763, 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 "2021.05.07" }, value ival 9 }, { 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 1 }, { 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 4 }, { 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 '00000371E07BB1806600000000000000000000000001600000003C40 00000000000000010000001F06180000000C02C1D8343200836200088C02215210008200006005 181AAA408802C80860228112309020002096008889870080800E84000020001100040800004000 220008000000000000'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-[(5Z)-5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyle ne]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide" }, { 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 "2-[(5Z)-5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyli dene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]-N-(4-methyl-1-piperazinyl)acetami de" }, { 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-[(5Z)-5-[[2,3-dichloro-6-(trifluoromethyl)phenyl] methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpip erazin-1-yl)acetamide" }, { 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-[(5Z)-5-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyli dene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)ac etamide" }, { 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-[(5Z)-5-[[2,3-bis(chloranyl)-6-(trifluoromethyl)phenyl]m ethylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylp iperazin-1-yl)ethanamide" }, { 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 "2-[(5Z)-5-[2,3-dichloro-6-(trifluoromethyl)benzylidene]-4- keto-2-thioxo-thiazolidin-3-yl]-N-(4-methylpiperazino)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H17Cl2F3N4O2S2/c1-25-4-6-26(7-5-25)24-14(28)9- 27-16(29)13(31-17(27)30)8-10-11(18(21,22)23)2-3-12(19)15(10)20/h2-3,8H,4-7,9H2 ,1H3,(H,24,28)/b13-8-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YVSGURRDUUXPAR-JYRVWZFOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 45, 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 "512.0122080" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H17Cl2F3N4O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "513.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)NC(=O)CN2C(=O)C(=CC3=C(C=CC(=C3Cl)Cl)C(F)(F)F)S C2=S" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)NC(=O)CN2C(=O)/C(=C/C3=C(C=CC(=C3Cl)Cl)C(F)(F)F )/SC2=S" }, { 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 { 113, 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 "512.0122080" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }