PC-Compounds ::= { { id { id cid 1796598 }, 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, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 26, 27, 13, 15, 14, 22, 31, 15, 17, 32, 48, 32, 12, 14, 15, 17, 19, 36, 17, 33, 34, 14, 16, 18, 35, 20, 21, 23, 24, 27, 37, 26, 38, 26, 27, 28, 39, 29, 40, 28, 29, 30, 41, 42, 43, 44, 45, 32, 46, 47 }, order { single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 3, lbottom 14, right 16, rtop 18, rbottom 35, 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 { { 2, 10, 0 }, { 54641, 10, -4 }, { 55116, 10, -4 }, { 39595, 10, -4 }, { 3732, 10, -3 }, { 71753, 10, -4 }, { 76698, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 56808, 10, -4 }, { 74888, 10, -4 }, { 60875, 10, -4 }, { 45981, 10, -4 }, { 47026, 10, -4 }, { 61808, 10, -4 }, { 3732, 10, -3 }, { 7082, 10, -3 }, { 3732, 10, -3 }, { 84833, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 889, 10, -2 }, { 9071, 10, -3 }, { 104723, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 98845, 10, -4 }, { 100656, 10, -4 }, { 114668, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 61307, 10, -4 }, { 54859, 10, -4 }, { 31951, 10, -4 }, { 71243, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 85256, 10, -4 }, { 88189, 10, -4 }, { 101367, 10, -4 }, { 1043, 10, -2 }, { 115316, 10, -4 }, { 120834, 10, -4 }, { 11402, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 2, 10, 0 } }, y { { -20683, 10, -4 }, { -20683, 10, -4 }, { 10249, 10, -4 }, { 30953, 10, -4 }, { -30683, 10, -4 }, { 16636, 10, -4 }, { 28432, 10, -4 }, { -50683, 10, -4 }, { -50683, 10, -4 }, { 26341, 10, -4 }, { 45657, 10, -4 }, { 35476, 10, -4 }, { 14317, 10, -4 }, { 24262, 10, -4 }, { 17681, 10, -4 }, { 9317, 10, -4 }, { 36522, 10, -4 }, { -683, 10, -4 }, { 46702, 10, -4 }, { -5683, 10, -4 }, { -5683, 10, -4 }, { -20683, 10, -4 }, { 55838, 10, -4 }, { 38612, 10, -4 }, { 48793, 10, -4 }, { -15683, 10, -4 }, { -15683, 10, -4 }, { 56883, 10, -4 }, { 39658, 10, -4 }, { 49838, 10, -4 }, { -35683, 10, -4 }, { -45683, 10, -4 }, { 41661, 10, -4 }, { 36976, 10, -4 }, { 12417, 10, -4 }, { 50673, 10, -4 }, { -2583, 10, -4 }, { -2583, 10, -4 }, { 60854, 10, -4 }, { 32948, 10, -4 }, { 62547, 10, -4 }, { 34642, 10, -4 }, { 43672, 10, -4 }, { 50486, 10, -4 }, { 56004, 10, -4 }, { -29857, 10, -4 }, { -3676, 10, -3 }, { -56883, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 25, 25 }, aid2 { 20, 21, 23, 24, 27, 26, 26, 27, 28, 29, 28, 29 } } } } } }, 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 { 774, 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 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 7 }, { 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 '00000371E07B38004600000000000000000000000001600000003060 00000000000000014000001E06100800000C0EE1D82632CE83C00608880225D258028208006127 50088800CC6FC80D6623C5B3BF963828E4D631CBE98790C0000E28000020008008005000004001 001000000000000000'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-[2,6-dichloro-4-[(Z)-[3-[2-(4-methylanilino)-2-oxo-ethyl ]-2,4-dioxo-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid" }, { 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-[2,6-dichloro-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl] -2,4-dioxo-5-thiazolidinylidene]methyl]phenoxy]acetic acid" }, { 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-[2,6-dichloro-4-[(Z)-[3-[2-(4-methylanilino)-2-ox oethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid" }, { 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-[2,6-dichloro-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl] -2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid" }, { 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-[2,6-bis(chloranyl)-4-[(Z)-[3-[2-[(4-methylphenyl)amino] -2-oxidanylidene-ethyl]-2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]methy l]phenoxy]ethanoic acid" }, { 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-[2,6-dichloro-4-[(Z)-[2,4-diketo-3-[2-keto-2-(p-toluidin o)ethyl]thiazolidin-5-ylidene]methyl]phenoxy]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H16Cl2N2O6S/c1-11-2-4-13(5-3-11)24-17(26)9-25- 20(29)16(32-21(25)30)8-12-6-14(22)19(15(23)7-12)31-10-18(27)28/h2-8H,9-10H2,1H 3,(H,24,26)(H,27,28)/b16-8-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JXYIXQGHGKYZLG-PXNMLYILSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 45, 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 "494.0106128" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H16Cl2N2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "495.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)NC(=O)CN2C(=O)C(=CC3=CC(=C(C(=C3)Cl)OCC(=O)O )Cl)SC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)NC(=O)CN2C(=O)/C(=C/C3=CC(=C(C(=C3)Cl)OCC(=O )O)Cl)/SC2=O" }, { 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 { 138, 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 "494.0106128" } }, count { heavy-atom 32, 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 } } }