PC-Compounds ::= { { id { id cid 2293452 }, 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 }, 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, 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, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 13, 14, 18, 16, 19, 17, 20, 16, 17, 25, 29, 23, 13, 18, 33, 18, 23, 38, 12, 14, 15, 13, 16, 17, 30, 31, 32, 21, 34, 35, 22, 36, 37, 39, 40, 41, 42, 43, 44, 24, 26, 45, 26, 27, 46, 28, 47, 29, 48, 49 }, 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, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 24, ltop 23, lbottom 45, right 26, rtop 46, rbottom 25, 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 }, conformers { { x { { 45823, 10, -4 }, { 63776, 10, -4 }, { 32163, 10, -4 }, { 34013, 10, -4 }, { 49483, 10, -4 }, { 2, 10, 0 }, { 11734, 10, -3 }, { 80718, 10, -4 }, { 58424, 10, -4 }, { 75366, 10, -4 }, { 32733, 10, -4 }, { 40823, 10, -4 }, { 48913, 10, -4 }, { 35823, 10, -4 }, { 23222, 10, -4 }, { 40823, 10, -4 }, { 29945, 10, -4 }, { 65855, 10, -4 }, { 32163, 10, -4 }, { 28135, 10, -4 }, { 23503, 10, -4 }, { 32202, 10, -4 }, { 82797, 10, -4 }, { 92308, 10, -4 }, { 10925, 10, -3 }, { 99739, 10, -4 }, { 11234, 10, -3 }, { 12234, 10, -3 }, { 12543, 10, -3 }, { 25138, 10, -4 }, { 17326, 10, -4 }, { 21306, 10, -4 }, { 59713, 10, -4 }, { 38269, 10, -4 }, { 34283, 10, -4 }, { 23828, 10, -4 }, { 22995, 10, -4 }, { 76655, 10, -4 }, { 26603, 10, -4 }, { 18133, 10, -4 }, { 20403, 10, -4 }, { 26538, 10, -4 }, { 34724, 10, -4 }, { 37866, 10, -4 }, { 93597, 10, -4 }, { 9845, 10, -3 }, { 108696, 10, -4 }, { 125984, 10, -4 }, { 131327, 10, -4 } }, y { { -5469, 10, -4 }, { -9341, 10, -4 }, { 2492, 10, -3 }, { -22694, 10, -4 }, { 2492, 10, -3 }, { -12514, 10, -4 }, { -9549, 10, -4 }, { -12942, 10, -4 }, { 7132, 10, -4 }, { 3531, 10, -4 }, { 4042, 10, -4 }, { 992, 10, -3 }, { 4042, 10, -4 }, { -5469, 10, -4 }, { 7132, 10, -4 }, { 1992, 10, -3 }, { -13559, 10, -4 }, { 441, 10, -4 }, { 3492, 10, -3 }, { -30784, 10, -4 }, { 3992, 10, -3 }, { -3992, 10, -3 }, { -316, 10, -3 }, { -7, 10, -3 }, { -3671, 10, -4 }, { -6761, 10, -4 }, { 5839, 10, -4 }, { 5839, 10, -4 }, { -3671, 10, -4 }, { 13029, 10, -4 }, { 9048, 10, -4 }, { 1236, 10, -4 }, { 13197, 10, -4 }, { 33843, 10, -4 }, { 40746, 10, -4 }, { -26324, 10, -4 }, { -34251, 10, -4 }, { 9596, 10, -4 }, { 45289, 10, -4 }, { 4302, 10, -3 }, { 3455, 10, -3 }, { -42442, 10, -4 }, { -45584, 10, -4 }, { -37398, 10, -4 }, { 5994, 10, -4 }, { -12826, 10, -4 }, { 10855, 10, -4 }, { 10855, 10, -4 }, { -5587, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 11, 11, 12, 25, 27, 28 }, aid2 { 13, 14, 25, 29, 12, 14, 13, 27, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 657, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B38006000000000000000000000000001224000000000 0000000000000001E000001E04100000000C04A1D802338D82C004488C02A9D2D8008308806528 19088811064CC88C263AE4B59B8619A8EED11368E9E698370A0E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "diethyl 5-[[(E)-3-(2-furyl)prop-2-enoyl]carbamothioylamino]-3-methyl-thiophene-2,4-di carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[[[[(E)-3-(2-furanyl)-1-oxoprop-2-enyl]amino]-sulfanylid enemethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "diethyl 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-3-methylthiophe ne-2,4-dicarboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "diethyl 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-3-methylthiophene-2,4- dicarboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "diethyl 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-3-methyl-thiophene-2,4 -dicarboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[[(E)-3-(2-furyl)acryloyl]thiocarbamoylamino]-3-methyl-t hiophene-2,4-dicarboxylic acid diethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H20N2O6S2/c1-4-25-17(23)14-11(3)15(18(24)26-5- 2)29-16(14)21-19(28)20-13(22)9-8-12-7-6-10-27-12/h6-10H,4-5H2,1-3H3,(H2,20,21, 22,28)/b9-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HPNQGABRPSHYQI-CMDGGOBGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 42, 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 "436.07627871" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H20N2O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "436.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)C=CC2=CC=CO2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)/C=C/C2=CC=CO2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 167, 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 "436.07627871" } }, count { heavy-atom 29, 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 } } }