PC-Compounds ::= { { id { id cid 1939021 }, 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 }, element { 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, c, 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, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 31, 31, 31 }, aid2 { 15, 25, 28, 12, 24, 29, 16, 30, 31, 30, 11, 12, 15, 15, 16, 35, 12, 14, 16, 17, 18, 14, 20, 21, 32, 22, 33, 23, 34, 22, 23, 27, 24, 36, 26, 37, 38, 39, 25, 26, 40, 41, 42, 43, 30, 44, 45, 46, 47, 48, 49, 50, 51 }, order { double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 12, lbottom 16, right 14, rtop 32, rbottom 13, parity opposite, 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, 49, 50, 51 }, conformers { { x { { 71962, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 31951, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 23291, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 } }, y { { -25, 10, -1 }, { 35, 10, -1 }, { -25, 10, -1 }, { 25, 10, -1 }, { 5, 10, -1 }, { 55, 10, -1 }, { 55, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -35, 10, -1 }, { -2, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -5, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { -55, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { -5, 10, 0 }, { -5, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { -65, 10, -1 }, { 4, 10, 0 }, { 35, 10, -1 }, { 5, 10, 0 }, { 65, 10, -1 }, { -81, 10, -2 }, { -369, 10, -2 }, { -369, 10, -2 }, { -69, 10, -2 }, { 69, 10, -2 }, { 69, 10, -2 }, { -531, 10, -2 }, { -531, 10, -2 }, { 231, 10, -2 }, { -65, 10, -1 }, { -712, 10, -2 }, { -65, 10, -1 }, { 41077, 10, -4 }, { 34174, 10, -4 }, { 35, 10, -1 }, { 412, 10, -2 }, { 35, 10, -1 }, { 65, 10, -1 }, { 712, 10, -2 }, { 65, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 13, 13, 17, 18, 19, 19, 20, 21, 24, 25 }, aid2 { 17, 18, 20, 21, 22, 23, 22, 23, 24, 26, 25, 26 } } } } } }, 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 { 746, 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 1 }, { 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 '00000371E07B38004000000000000000000000000000000000003C60 80000000000000014000001E04100000000C0CA1980233CE83C004008C0225D258028208002122 0908880146ECC88D262ACCF19F86382AECC513CAE9A790C0100E28000100000040005000020000 008000000000000000'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 "methyl 2-[4-[(E)-[4,6-dioxo-1-(p-tolyl)-2-thioxo-hexahydropyrimidin-5-ylidene]methyl ]-2-methoxy-phenoxy]acetate" }, { 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-methoxy-4-[(E)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfan ylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid methyl ester" }, { 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 "methyl 2-[2-methoxy-4-[(E)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3- diazinan-5-ylidene]methyl]phenoxy]acetate" }, { 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 "methyl 2-[2-methoxy-4-[(E)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazina n-5-ylidene]methyl]phenoxy]acetate" }, { 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 "methyl 2-[2-methoxy-4-[(E)-[1-(4-methylphenyl)-4,6-bis(oxidanylidene)-2-sulfanyliden e-1,3-diazinan-5-ylidene]methyl]phenoxy]ethanoate" }, { 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-[4-[(E)-[4,6-diketo-1-(p-tolyl)-2-thioxo-hexahydropyrimi din-5-ylidene]methyl]-2-methoxy-phenoxy]acetic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H20N2O6S/c1-13-4-7-15(8-5-13)24-21(27)16(20(26 )23-22(24)31)10-14-6-9-17(18(11-14)28-2)30-12-19(25)29-3/h4-11H,12H2,1-3H3,(H, 23,26,31)/b16-10+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WKQUWUXWNVLDHX-MHWRWJLKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 35, 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 "440.10420754" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H20N2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "440.5" }, { 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)N2C(=O)C(=CC3=CC(=C(C=C3)OCC(=O)OC)OC)C(=O)N C2=S" }, { 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)N2C(=O)/C(=C/C3=CC(=C(C=C3)OCC(=O)OC)OC)/C(= O)NC2=S" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 126, 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 "440.10420754" } }, 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 } } }