PC-Compounds ::= { { id { id cid 21212608 }, 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 }, element { s, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 15, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 13, 14, 18, 16, 19, 17, 20, 16, 17, 29, 32, 23, 13, 18, 36, 18, 23, 41, 12, 14, 15, 13, 16, 17, 33, 34, 35, 22, 37, 38, 24, 39, 40, 25, 26, 27, 42, 43, 44, 28, 45, 46, 47, 28, 48, 30, 49, 31, 50, 51, 30, 31, 52, 53, 54, 55, 56 }, order { single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 25, ltop 21, lbottom 48, right 28, rtop 51, rbottom 23, 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, 52, 53, 54, 55, 56 }, conformers { { x { { 48556, 10, -4 }, { 39326, 10, -4 }, { 81678, 10, -4 }, { 35823, 10, -4 }, { 76326, 10, -4 }, { 49836, 10, -4 }, { 30665, 10, -4 }, { 30665, 10, -4 }, { 56646, 10, -4 }, { 47986, 10, -4 }, { 61646, 10, -4 }, { 64736, 10, -4 }, { 56646, 10, -4 }, { 51646, 10, -4 }, { 67524, 10, -4 }, { 74247, 10, -4 }, { 45768, 10, -4 }, { 47986, 10, -4 }, { 91189, 10, -4 }, { 29945, 10, -4 }, { 30665, 10, -4 }, { 9862, 10, -3 }, { 39326, 10, -4 }, { 2, 10, 0 }, { 30665, 10, -4 }, { 39326, 10, -4 }, { 22005, 10, -4 }, { 39326, 10, -4 }, { 30665, 10, -4 }, { 39326, 10, -4 }, { 22005, 10, -4 }, { 22005, 10, -4 }, { 7254, 10, -3 }, { 71168, 10, -4 }, { 62508, 10, -4 }, { 62016, 10, -4 }, { 88278, 10, -4 }, { 96075, 10, -4 }, { 35518, 10, -4 }, { 28236, 10, -4 }, { 53355, 10, -4 }, { 102769, 10, -4 }, { 103228, 10, -4 }, { 94472, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 25296, 10, -4 }, { 44695, 10, -4 }, { 16636, 10, -4 }, { 44695, 10, -4 }, { 44695, 10, -4 }, { 16636, 10, -4 }, { 18905, 10, -4 }, { 16636, 10, -4 }, { 25105, 10, -4 } }, y { { 34571, 10, -4 }, { 18693, 10, -4 }, { 38172, 10, -4 }, { 51126, 10, -4 }, { 21699, 10, -4 }, { 61307, 10, -4 }, { -56307, 10, -4 }, { 3693, 10, -4 }, { 18693, 10, -4 }, { 3693, 10, -4 }, { 44081, 10, -4 }, { 34571, 10, -4 }, { 28693, 10, -4 }, { 44081, 10, -4 }, { 52172, 10, -4 }, { 31481, 10, -4 }, { 52172, 10, -4 }, { 13693, 10, -4 }, { 35082, 10, -4 }, { 59216, 10, -4 }, { -26307, 10, -4 }, { 41773, 10, -4 }, { -1307, 10, -4 }, { 58171, 10, -4 }, { -16307, 10, -4 }, { -31307, 10, -4 }, { -31307, 10, -4 }, { -11307, 10, -4 }, { -46307, 10, -4 }, { -41307, 10, -4 }, { -41307, 10, -4 }, { -61307, 10, -4 }, { 48527, 10, -4 }, { 57188, 10, -4 }, { 55816, 10, -4 }, { 15593, 10, -4 }, { 29608, 10, -4 }, { 31265, 10, -4 }, { 61934, 10, -4 }, { 65176, 10, -4 }, { 593, 10, -4 }, { 37166, 10, -4 }, { 45922, 10, -4 }, { 46381, 10, -4 }, { 64337, 10, -4 }, { 57523, 10, -4 }, { 52005, 10, -4 }, { -13207, 10, -4 }, { -28207, 10, -4 }, { -28207, 10, -4 }, { -14407, 10, -4 }, { -44407, 10, -4 }, { -44407, 10, -4 }, { -55938, 10, -4 }, { -64407, 10, -4 }, { -66676, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 11, 11, 12, 21, 21, 26, 27, 29, 29 }, aid2 { 13, 14, 12, 14, 13, 26, 27, 30, 31, 30, 31 } } } } } }, 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 { 709, 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 8 }, { 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 10 }, { 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 '00000371E07B38006000000000000000000000000001200000003000 0000000000000001C000001E04100000000C04A1D802338F82C004088C0221D258008308806528 19088811064CC88C263AE4B59B8631A86ED11368E9E798F70A0EA0000000000000004000000000 000000000000000000'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 "diethyl 5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-3-methyl-thiophen e-2,4-dicarboxylate" }, { 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 "5-[[[[(E)-3-(4-methoxyphenyl)-1-oxoprop-2-enyl]amino]-sulf anylidenemethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid diethyl 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 "diethyl 5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-3-methylth iophene-2,4-dicarboxylate" }, { 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 "diethyl 5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-3-methylthiophene -2,4-dicarboxylate" }, { 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 "diethyl 5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-3-methyl-thiophen e-2,4-dicarboxylate" }, { 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 "5-[[(E)-3-(4-methoxyphenyl)acryloyl]thiocarbamoylamino]-3- methyl-thiophene-2,4-dicarboxylic acid diethyl 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/C22H24N2O6S2/c1-5-29-20(26)17-13(3)18(21(27)30-6- 2)32-19(17)24-22(31)23-16(25)12-9-14-7-10-15(28-4)11-8-14/h7-12H,5-6H2,1-4H3,( H2,23,24,25,31)/b12-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PYHXKFDFLRLHAS-FMIVXFBMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 51, 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 "476.10757884" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H24N2O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "476.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)C=CC2=CC=C(C=C2) OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)/C=C/C2=CC=C(C=C 2)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 163, 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 "476.10757884" } }, 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 } } }