PC-Compounds ::= { { id { id cid 673474 }, 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 }, element { br, s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 17, 17 }, aid2 { 18, 8, 10, 14, 18, 13, 10, 13, 22, 16, 8, 9, 11, 12, 10, 16, 19, 20, 21, 23, 24, 25, 14, 15, 17, 26, 18, 27 }, order { single, single, single, single, single, double, single, single, single, triple, double, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 66649, 10, -4 }, { 55202, 10, -4 }, { 63862, 10, -4 }, { 64432, 10, -4 }, { 47111, 10, -4 }, { 2, 10, 0 }, { 42111, 10, -4 }, { 52111, 10, -4 }, { 39021, 10, -4 }, { 47111, 10, -4 }, { 36233, 10, -4 }, { 57989, 10, -4 }, { 55772, 10, -4 }, { 55772, 10, -4 }, { 47681, 10, -4 }, { 29511, 10, -4 }, { 50772, 10, -4 }, { 60772, 10, -4 }, { 31218, 10, -4 }, { 32589, 10, -4 }, { 41249, 10, -4 }, { 41742, 10, -4 }, { 52973, 10, -4 }, { 61633, 10, -4 }, { 63005, 10, -4 }, { 41785, 10, -4 }, { 47127, 10, -4 } }, y { { 35979, 10, -4 }, { -18378, 10, -4 }, { 18378, 10, -4 }, { -25, 10, -2 }, { -25, 10, -2 }, { -12197, 10, -4 }, { -27888, 10, -4 }, { -27888, 10, -4 }, { -18378, 10, -4 }, { -125, 10, -2 }, { -35979, 10, -4 }, { -35979, 10, -4 }, { 25, 10, -2 }, { 125, 10, -2 }, { 18378, 10, -4 }, { -15288, 10, -4 }, { 27888, 10, -4 }, { 27888, 10, -4 }, { -32334, 10, -4 }, { -40994, 10, -4 }, { -39623, 10, -4 }, { 6, 10, -2 }, { -39623, 10, -4 }, { -40994, 10, -4 }, { -32334, 10, -4 }, { 16462, 10, -4 }, { 32904, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 7, 7, 9, 14, 15, 17 }, aid2 { 8, 10, 14, 18, 8, 9, 10, 15, 17, 18 } } } } } }, 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 { 384, 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 4 }, { 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 '00000371C07330004010000000000000000000000001224000000000 0000000000000001E000001E04500000012C0481D800328582C004489C06A1525002A308806528 1D088811C64CE80EA632E4B4BF871928E4C411F8EB9E9817020E80000000000000000000000000 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 "5-bromo-N-(3-cyano-4,5-dimethyl-2-thienyl)furan-2-carboxam ide" }, { 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-bromo-N-(3-cyano-4,5-dimethyl-2-thiophenyl)-2-furancarbo xamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)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 "5-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)furan-2-carbo xamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-bromanyl-N-(3-cyano-4,5-dimethyl-thiophen-2-yl)furan-2-c arboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-bromo-N-(3-cyano-4,5-dimethyl-2-thienyl)-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/C12H9BrN2O2S/c1-6-7(2)18-12(8(6)5-14)15-11(16)9-3 -4-10(13)17-9/h3-4H,1-2H3,(H,15,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SFTYBGCSHTUZQA-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 { 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 "323.95681" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H9BrN2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "325.18" }, { 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#N)NC(=O)C2=CC=C(O2)Br)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#N)NC(=O)C2=CC=C(O2)Br)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 { 943, 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 "323.95681" } }, count { heavy-atom 18, 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 } } }