PC-Compounds ::= { { id { id cid 66882249 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { o, o, o, o, o, o, o, n, n, c, c, c, 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, h, h, h, h }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 29, 29, 29 }, aid2 { 10, 14, 19, 22, 14, 28, 29, 28, 9, 9, 14, 15, 18, 25, 11, 12, 13, 30, 31, 32, 33, 34, 35, 36, 37, 38, 16, 17, 20, 39, 21, 40, 41, 42, 43, 20, 21, 44, 45, 24, 26, 24, 25, 28, 46, 27, 27, 47, 48, 49, 50, 51 }, order { single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 75622, 10, -4 }, { 85622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 70252, 10, -4 }, { 72522, 10, -4 }, { 80991, 10, -4 }, { 90991, 10, -4 }, { 88722, 10, -4 }, { 80252, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 51541, 10, -4 }, { 49272, 10, -4 }, { 57741, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 } }, y { { -4317, 10, -3 }, { 1183, 10, -3 }, { -2817, 10, -3 }, { 4683, 10, -3 }, { 4683, 10, -3 }, { 2683, 10, -3 }, { 4183, 10, -3 }, { -2817, 10, -3 }, { 3183, 10, -3 }, { -4817, 10, -3 }, { -5317, 10, -3 }, { -5683, 10, -3 }, { -3951, 10, -3 }, { -3317, 10, -3 }, { -1817, 10, -3 }, { -1317, 10, -3 }, { -1317, 10, -3 }, { -3317, 10, -3 }, { 183, 10, -3 }, { -317, 10, -3 }, { -317, 10, -3 }, { 1683, 10, -3 }, { 3183, 10, -3 }, { 2683, 10, -3 }, { 2683, 10, -3 }, { 1183, 10, -3 }, { 1683, 10, -3 }, { 4183, 10, -3 }, { 5683, 10, -3 }, { -58539, 10, -4 }, { -5627, 10, -3 }, { -478, 10, -2 }, { -5373, 10, -3 }, { -622, 10, -2 }, { -5993, 10, -3 }, { -4261, 10, -3 }, { -3414, 10, -3 }, { -3641, 10, -3 }, { -1627, 10, -3 }, { -1627, 10, -3 }, { -278, 10, -2 }, { -3627, 10, -3 }, { -38539, 10, -4 }, { -7, 10, -3 }, { -7, 10, -3 }, { 2993, 10, -3 }, { 563, 10, -3 }, { 1373, 10, -3 }, { 5683, 10, -3 }, { 6303, 10, -3 }, { 5683, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 17, 19, 19, 22, 22, 23, 23, 25, 26 }, aid2 { 16, 17, 20, 21, 20, 21, 24, 26, 24, 25, 27, 27 } } } } } }, 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 { 591, 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 7 }, { 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 0 }, { 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 7 }, { 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 '00000371E07B38000000000000000000000000000000000000003060 00000000000000014000001E00040000000C4C81980632CE83104400890224D25B008208002522 002888010E6CCA0C263AC4B59B8E39A8E6C61148E9C7FAC8308E00400100000200000080020000 040000000000000000'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 "methyl 5-[4-[tert-butoxycarbonyl(methyl)amino]phenoxy]-2-nitro-benzoate" }, { 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 "5-[4-[methyl-[(2-methylpropan-2-yl)oxy-oxomethyl]amino]phe noxy]-2-nitrobenzoic acid methyl ester" }, { 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 "methyl 5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]-2-nitrobenzoate" }, { 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 "methyl 5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]-2-nitrobenzoate" }, { 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 "methyl 5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]-2-nitro-benzoate" }, { 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 "5-[4-[tert-butoxycarbonyl(methyl)amino]phenoxy]-2-nitro-be nzoic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H22N2O7/c1-20(2,3)29-19(24)21(4)13-6-8-14(9-7- 13)28-15-10-11-17(22(25)26)16(12-15)18(23)27-5/h6-12H,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DEEWWSYUOSEXNY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 39, 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 "402.14270105" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H22N2O7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "402.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)OC(=O)N(C)C1=CC=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-] )C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)OC(=O)N(C)C1=CC=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-] )C(=O)OC" }, { 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 { 111, 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 "402.14270105" } }, count { heavy-atom 29, 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 } } }