PC-Compounds ::= { { id { id cid 2295461 }, 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 }, element { s, o, 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 }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 17, 18, 19, 19, 20, 21 }, aid2 { 13, 15, 18, 20, 17, 8, 8, 15, 17, 28, 16, 20, 10, 11, 22, 23, 12, 24, 25, 13, 26, 27, 13, 14, 15, 16, 18, 19, 21, 29, 21, 30 }, order { single, single, single, single, double, single, double, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 44809, 10, -4 }, { 81565, 10, -4 }, { 60687, 10, -4 }, { 108301, 10, -4 }, { 9812, 10, -3 }, { 60687, 10, -4 }, { 50989, 10, -4 }, { 99165, 10, -4 }, { 2, 10, 0 }, { 25836, 10, -4 }, { 25836, 10, -4 }, { 35298, 10, -4 }, { 35298, 10, -4 }, { 44809, 10, -4 }, { 50687, 10, -4 }, { 47899, 10, -4 }, { 65687, 10, -4 }, { 75687, 10, -4 }, { 81565, 10, -4 }, { 91075, 10, -4 }, { 91075, 10, -4 }, { 15391, 10, -4 }, { 15391, 10, -4 }, { 28346, 10, -4 }, { 20462, 10, -4 }, { 20462, 10, -4 }, { 28346, 10, -4 }, { 63787, 10, -4 }, { 79649, 10, -4 }, { 96091, 10, -4 } }, y { { -6904, 10, -4 }, { -15564, 10, -4 }, { -16134, 10, -4 }, { -14285, 10, -4 }, { -28297, 10, -4 }, { 1186, 10, -4 }, { 28297, 10, -4 }, { -18352, 10, -4 }, { 1186, 10, -4 }, { 9233, 10, -4 }, { -6861, 10, -4 }, { 6186, 10, -4 }, { -3814, 10, -4 }, { 9276, 10, -4 }, { 1186, 10, -4 }, { 18787, 10, -4 }, { -7474, 10, -4 }, { -7474, 10, -4 }, { 616, 10, -4 }, { -12474, 10, -4 }, { -2474, 10, -4 }, { 5333, 10, -4 }, { -2961, 10, -4 }, { 14902, 10, -4 }, { 12326, 10, -4 }, { -9954, 10, -4 }, { -1253, 10, -3 }, { 6555, 10, -4 }, { 6512, 10, -4 }, { 117, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 12, 12, 14, 18, 19, 20 }, aid2 { 13, 15, 18, 20, 13, 14, 15, 19, 21, 21 } } } } } }, 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 { 499, 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 6 }, { 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 1 }, { 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 2 }, { 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 '00000371C07338004000000000000000000000000001A24400000000 0000000012000001E000001E04140000000C0481D800308582D044489D06A1525302A308806D2A 19288811C66CCA0EA632E4B4BF8F1928E4C411F8E98FBC97420E80000000000000000000000000 000000000002000000'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-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-ni tro-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-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-ni tro-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-cyano-5,6-dihydro-4H-cyclopenta[b]thiop hen-2-yl)-5-nitrofuran-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-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-ni trofuran-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-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-ni tro-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-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-ni tro-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H9N3O4S/c14-6-8-7-2-1-3-10(7)21-13(8)15-12(17) 9-4-5-11(20-9)16(18)19/h4-5H,1-3H2,(H,15,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CBSZVPKUGQCGOE-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 { 33, 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 "303.03137695" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H9N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "303.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CC2=C(C1)SC(=C2C#N)NC(=O)C3=CC=C(O3)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CC2=C(C1)SC(=C2C#N)NC(=O)C3=CC=C(O3)[N+](=O)[O-]" }, { 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 { 14, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "303.03137695" } }, 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 } } }