PC-Compounds ::= { { id { id cid 1790832 }, 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 }, element { s, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 13, 13, 13, 14, 14, 14, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 11, 12, 16, 15, 18, 21, 17, 12, 16, 28, 16, 17, 29, 15, 30, 31, 10, 11, 13, 12, 15, 14, 22, 23, 24, 25, 26, 27, 18, 19, 20, 32, 21, 33, 34 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, 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 }, conformers { { x { { 42601, 10, -4 }, { 60554, 10, -4 }, { 46261, 10, -4 }, { 97176, 10, -4 }, { 77496, 10, -4 }, { 55202, 10, -4 }, { 72144, 10, -4 }, { 2894, 10, -3 }, { 29511, 10, -4 }, { 37601, 10, -4 }, { 32601, 10, -4 }, { 45691, 10, -4 }, { 2, 10, 0 }, { 26723, 10, -4 }, { 37601, 10, -4 }, { 62633, 10, -4 }, { 79575, 10, -4 }, { 89086, 10, -4 }, { 92176, 10, -4 }, { 102176, 10, -4 }, { 105266, 10, -4 }, { 21916, 10, -4 }, { 14103, 10, -4 }, { 18084, 10, -4 }, { 21707, 10, -4 }, { 23079, 10, -4 }, { 31739, 10, -4 }, { 5649, 10, -3 }, { 73432, 10, -4 }, { 2894, 10, -3 }, { 23571, 10, -4 }, { 88531, 10, -4 }, { 10582, 10, -3 }, { 111162, 10, -4 } }, y { { -14249, 10, -4 }, { -18121, 10, -4 }, { 16139, 10, -4 }, { -14728, 10, -4 }, { -21722, 10, -4 }, { -1648, 10, -4 }, { -525, 10, -3 }, { 16139, 10, -4 }, { -4739, 10, -4 }, { 1139, 10, -4 }, { -14249, 10, -4 }, { -4739, 10, -4 }, { -1648, 10, -4 }, { -22339, 10, -4 }, { 11139, 10, -4 }, { -834, 10, -3 }, { -11941, 10, -4 }, { -8851, 10, -4 }, { 66, 10, -3 }, { 66, 10, -3 }, { -8851, 10, -4 }, { 4248, 10, -4 }, { 268, 10, -4 }, { -7545, 10, -4 }, { -18695, 10, -4 }, { -27355, 10, -4 }, { -25984, 10, -4 }, { 4416, 10, -4 }, { 815, 10, -4 }, { 22339, 10, -4 }, { 13039, 10, -4 }, { 5676, 10, -4 }, { 5676, 10, -4 }, { -10767, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 9, 9, 10, 18, 19, 20 }, aid2 { 11, 12, 18, 21, 10, 11, 12, 19, 20, 21 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 446, 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 5 }, { 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 3 }, { 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 3 }, { 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 '00000371C07330006000000000000000000000000001224000000000 0000000000000001E000001E04100000000C04A1D802338582C004488C02A952D0028308806528 19088811C64CC88E263AE4F5BF8719A8ECC11378E9E69817020E80000000000000000000000000 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 "N-[(3-carbamoyl-4,5-dimethyl-2-thienyl)carbamothioyl]furan -2-carboxamide" }, { 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 "N-[[(3-carbamoyl-4,5-dimethyl-2-thiophenyl)amino]-sulfanyl idenemethyl]-2-furancarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoth ioyl]furan-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioyl]fu ran-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(3-aminocarbonyl-4,5-dimethyl-thiophen-2-yl)carbamothio yl]furan-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(3-carbamoyl-4,5-dimethyl-2-thienyl)thiocarbamoyl]-2-fu ramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H13N3O3S2/c1-6-7(2)21-12(9(6)10(14)17)16-13(20 )15-11(18)8-4-3-5-19-8/h3-5H,1-2H3,(H2,14,17)(H2,15,16,18,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OHSPLKLDTUQFKX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 26, 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 "323.03983363" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H13N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "323.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(SC(=C1C(=O)N)NC(=S)NC(=O)C2=CC=CO2)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(SC(=C1C(=O)N)NC(=S)NC(=O)C2=CC=CO2)C" }, { 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 { 158, 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 "323.03983363" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }