PC-Compounds ::= { { id { id cid 16293812 }, 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 }, element { o, o, o, o, o, n, n, 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 }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22, 23, 24, 24, 24 }, aid2 { 8, 11, 16, 19, 6, 23, 7, 7, 20, 21, 9, 13, 25, 10, 26, 27, 11, 12, 14, 16, 28, 29, 30, 31, 15, 32, 16, 17, 18, 33, 20, 34, 22, 35, 36, 21, 23, 37, 38, 39, 24, 40, 41, 42 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 13, below 25, parity any, type tetrahedral }, planar { left 17, ltop 15, lbottom 33, right 18, rtop 34, rbottom 20, 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 }, conformers { { x { { 7993, 10, -3 }, { 44487, 10, -4 }, { 2, 10, 0 }, { 40134, 10, -4 }, { 51724, 10, -4 }, { 26691, 10, -4 }, { 42213, 10, -4 }, { 85766, 10, -4 }, { 7993, 10, -3 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 95766, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 34782, 10, -4 }, { 35827, 10, -4 }, { 25, 10, -1 }, { 20933, 10, -4 }, { 88583, 10, -4 }, { 85304, 10, -4 }, { 7742, 10, -3 }, { 61808, 10, -4 }, { 95766, 10, -4 }, { 101966, 10, -4 }, { 95766, 10, -4 }, { 61808, 10, -4 }, { 39118, 10, -4 }, { 49856, 10, -4 }, { 50593, 10, -4 }, { 46608, 10, -4 }, { 38927, 10, -4 }, { 30457, 10, -4 }, { 32727, 10, -4 }, { 15269, 10, -4 }, { 18411, 10, -4 }, { 26597, 10, -4 } }, y { { 5162, 10, -4 }, { 23209, 10, -4 }, { -15155, 10, -4 }, { -38209, 10, -4 }, { -25337, 10, -4 }, { -7724, 10, -4 }, { -28428, 10, -4 }, { 13209, 10, -4 }, { 21256, 10, -4 }, { 18209, 10, -4 }, { 8209, 10, -4 }, { 23209, 10, -4 }, { 13209, 10, -4 }, { 3209, 10, -4 }, { 8209, 10, -4 }, { 18209, 10, -4 }, { 3209, 10, -4 }, { -6791, 10, -4 }, { 33209, 10, -4 }, { -11791, 10, -4 }, { -21736, 10, -4 }, { 38209, 10, -4 }, { -23815, 10, -4 }, { -32951, 10, -4 }, { 7686, 10, -4 }, { 24349, 10, -4 }, { 26925, 10, -4 }, { 29409, 10, -4 }, { 7009, 10, -4 }, { 13209, 10, -4 }, { 19409, 10, -4 }, { -2991, 10, -4 }, { 6309, 10, -4 }, { -9891, 10, -4 }, { 32132, 10, -4 }, { 39035, 10, -4 }, { 43578, 10, -4 }, { 41309, 10, -4 }, { 3284, 10, -3 }, { -30429, 10, -4 }, { -38615, 10, -4 }, { -35473, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 8, 10, 10, 11, 12, 14, 15, 20, 21 }, aid2 { 6, 23, 20, 13, 11, 12, 14, 16, 15, 16, 21, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 48, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { 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 "2021.05.07" }, value binary '00000371E07B38000000000000000000000000000001624000003000 0000000000004801C000001E00040000000C1CA19E0232C690104400A903A47243008208002430 00289821B75CDA0E663A84B19A8239A0E6C0D908E947C0E0FC0E41000100000800008200020000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl)vin yl]-5-methyl-4-nitro-isoxazole" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl)eth enyl]-5-methyl-4-nitroisoxazole" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofura n-6-yl)ethenyl]-5-methyl-4-nitro-1,2-oxazole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl) ethenyl]-5-methyl-4-nitro-1,2-oxazole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl) ethenyl]-5-methyl-4-nitro-1,2-oxazole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[(E)-2-(5-ethoxy-2-methyl-coumaran-6-yl)vinyl]-5-methyl- 4-nitro-isoxazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H18N2O5/c1-4-22-15-9-13-7-10(2)23-16(13)8-12(1 5)5-6-14-17(19(20)21)11(3)24-18-14/h5-6,8-10H,4,7H2,1-3H3/b6-5+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SHFPTXBEYRTWIM-AATRIKPKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 37, 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 "330.12157168" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H18N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=C2C(=C1)CC(O2)C)C=CC3=NOC(=C3[N+](=O)[O-])C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=C2C(=C1)CC(O2)C)/C=C/C3=NOC(=C3[N+](=O)[O-])C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 903, 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 "330.12157168" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }