PC-Compounds ::= { { id { id cid 5280707 }, 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 }, element { o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 15, 15, 17, 17, 18 }, aid2 { 9, 13, 11, 18, 16, 6, 6, 13, 16, 25, 26, 10, 11, 16, 10, 12, 19, 15, 14, 20, 14, 21, 17, 22, 18, 23, 24 }, order { single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 11, lbottom 16, right 10, rtop 19, rbottom 9, 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 }, conformers { { x { { 45032, 10, -4 }, { 87665, 10, -4 }, { 58475, 10, -4 }, { 2, 10, 0 }, { 25352, 10, -4 }, { 27431, 10, -4 }, { 75417, 10, -4 }, { 70064, 10, -4 }, { 53122, 10, -4 }, { 62633, 10, -4 }, { 79575, 10, -4 }, { 50032, 10, -4 }, { 36942, 10, -4 }, { 40032, 10, -4 }, { 82665, 10, -4 }, { 67985, 10, -4 }, { 92665, 10, -4 }, { 95755, 10, -4 }, { 63922, 10, -4 }, { 53676, 10, -4 }, { 36388, 10, -4 }, { 79021, 10, -4 }, { 96309, 10, -4 }, { 101652, 10, -4 }, { 74128, 10, -4 }, { 81313, 10, -4 } }, y { { -12511, 10, -4 }, { -245, 10, -4 }, { 9839, 10, -4 }, { -3032, 10, -4 }, { -19505, 10, -4 }, { -9724, 10, -4 }, { 1344, 10, -3 }, { -3032, 10, -4 }, { -6633, 10, -4 }, { -9724, 10, -4 }, { -6122, 10, -4 }, { 2877, 10, -4 }, { -6633, 10, -4 }, { 2877, 10, -4 }, { -15633, 10, -4 }, { 6749, 10, -4 }, { -15633, 10, -4 }, { -6122, 10, -4 }, { -15788, 10, -4 }, { 7893, 10, -4 }, { 7893, 10, -4 }, { -20649, 10, -4 }, { -20649, 10, -4 }, { -4207, 10, -4 }, { 19505, 10, -4 }, { 11525, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 9, 11, 12, 13, 15, 17 }, aid2 { 9, 13, 11, 18, 12, 15, 14, 14, 17, 18 } } } } } }, 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 { 376, 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 5 }, { 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 1 }, { 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 3 }, { 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 '00000371C07338000000000000000000000000000001224000000000 0000000000000001E000001E00140000000C04A190023084805044408902A952D3008208002C22 00288801066CCA0C263E8CB59B8A1920E6E01108E987BC48000000000000000000000000000000 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 "(Z)-2-(2-furyl)-3-(5-nitro-2-furyl)prop-2-enamide" }, { 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 "(Z)-2-(2-furanyl)-3-(5-nitro-2-furanyl)-2-propenamide" }, { 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 "(Z)-2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enam ide" }, { 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 "(Z)-2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide" }, { 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 "(Z)-2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide" }, { 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 "(Z)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18- 7)13(15)16/h1-6H,(H2,12,14)/b8-6-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LYAHJFZLDZDIOH-VURMDHGXSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 1, 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 "248.04332136" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C11H8N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "248.19" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=COC(=C1)C(=CC2=CC=C(O2)[N+](=O)[O-])C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=COC(=C1)/C(=C/C2=CC=C(O2)[N+](=O)[O-])/C(=O)N" }, { 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 { 115, 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 "248.04332136" } }, count { heavy-atom 18, 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 } } }