PC-Compounds ::= { { id { id cid 44153326 }, 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 }, element { o, o, o, o, o, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 4, value -1 }, { aid 6, value 1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 18, 19, 19, 19 }, aid2 { 14, 31, 6, 6, 7, 7, 16, 17, 19, 35, 36, 10, 11, 12, 13, 14, 15, 20, 21, 22, 23, 24, 25, 26, 27, 28, 16, 17, 29, 18, 18, 30, 32, 33, 34 }, order { single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 866, 10, -3 }, { 866, 10, -3 }, { 0, 10, 0 }, { 43301, 10, -4 }, { 51962, 10, -4 }, { 866, 10, -3 }, { 43301, 10, -4 }, { 21651, 10, -4 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 35981, 10, -4 }, { 15981, 10, -4 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 30311, 10, -4 }, { 32181, 10, -4 }, { 25981, 10, -4 }, { 19781, 10, -4 }, { 35981, 10, -4 }, { 42181, 10, -4 }, { 35981, 10, -4 }, { 15981, 10, -4 }, { 9781, 10, -4 }, { 15981, 10, -4 }, { 4001, 10, -3 }, { 25981, 10, -4 }, { 3291, 10, -4 }, { 33411, 10, -4 }, { 3568, 10, -3 }, { 27211, 10, -4 }, { 16281, 10, -4 }, { 21651, 10, -4 } }, y { { 3, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { 0, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 824, 10, -2 }, { 4, 10, 0 }, { 3, 10, 0 }, { 5, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 874, 10, -2 }, { 5, 10, 0 }, { 562, 10, -2 }, { 5, 10, 0 }, { 338, 10, -2 }, { 4, 10, 0 }, { 462, 10, -2 }, { 462, 10, -2 }, { 4, 10, 0 }, { 338, 10, -2 }, { 281, 10, -2 }, { 38, 10, -2 }, { 269, 10, -2 }, { 82031, 10, -4 }, { 905, 10, -2 }, { 92769, 10, -4 }, { 855, 10, -2 }, { 762, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 14, 15, 16, 17 }, aid2 { 14, 15, 16, 17, 18, 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 { 316, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { 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 1 }, { 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 '00000371E07338000000000000000000000000000000000000003000 00000000000000010000001E00140800000E0C81980432C6805042008102244243008200002022 00208880056C8A0A262292D1D380700064C05108D807B0C0E00F80400040040810000080008008 102000000000000000'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 "2-tert-butyl-4,6-dinitro-phenol;methanamine" }, { 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 "2-tert-butyl-4,6-dinitrophenol;methanamine" }, { 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 "2-tert-butyl-4,6-dinitrophenol;methanamine" }, { 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 "2-tert-butyl-4,6-dinitrophenol;methanamine" }, { 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 "2-tert-butyl-4,6-dinitro-phenol;methanamine" }, { 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 "2-tert-butyl-4,6-dinitro-phenol;methylamine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10H12N2O5.CH5N/c1-10(2,3)7-4-6(11(14)15)5-8(9(7) 13)12(16)17;1-2/h4-5,13H,1-3H3;2H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "TVZLWEAKUQLGNV-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "271.11682065" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C11H17N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "271.27" }, { 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)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O.CN" }, { 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)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O.CN" }, { 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 { 138, 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 "271.11682065" } }, count { heavy-atom 19, 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 2, tautomers 4 } } }