PC-Compounds ::= { { id { id cid 21140928 }, 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 }, 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 }, charge { { aid 4, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16 }, aid2 { 6, 28, 17, 18, 6, 19, 10, 25, 17, 19, 26, 18, 19, 27, 12, 13, 14, 15, 16, 12, 17, 18, 20, 15, 21, 16, 22, 23, 24 }, order { single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 3, 10, 0 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 2, 10, 0 }, { 64641, 10, -4 }, { 3, 10, 0 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 24631, 10, -4 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 362, 10, -2 }, { 6135, 10, -3 }, { 4732, 10, -3 }, { 35369, 10, -4 } }, y { { 3655, 10, -3 }, { -345, 10, -3 }, { -3345, 10, -3 }, { 2655, 10, -3 }, { -3345, 10, -3 }, { 2655, 10, -3 }, { -1845, 10, -3 }, { -3345, 10, -3 }, { -345, 10, -3 }, { 1655, 10, -3 }, { -1845, 10, -3 }, { -1345, 10, -3 }, { 155, 10, -3 }, { 155, 10, -3 }, { 1155, 10, -3 }, { 1155, 10, -3 }, { -1345, 10, -3 }, { -2845, 10, -3 }, { -2845, 10, -3 }, { -1655, 10, -3 }, { -155, 10, -3 }, { -155, 10, -3 }, { 1465, 10, -3 }, { 1465, 10, -3 }, { 2655, 10, -3 }, { -1535, 10, -3 }, { -3965, 10, -3 }, { 3965, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 13, 14 }, aid2 { 13, 14, 15, 16, 15, 16 } } } } } }, 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 { 418, 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 4 }, { 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 2 }, { 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 '00000371C07338000000000000000000000000000000000000003C40 00000000000000010000001E00140800000C0881980031C082D040008802255250008200002002 002888010064CA88202A88D19184200068952208C9871080000E08000000000000001000000000 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 "N-hydroxy-4-[(2,4,6-trioxohexahydropyrimidin-5-ylidene)met hyl]benzeneamine oxide" }, { 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 "N-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]b enzeneamine oxide" }, { 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 "N-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)m ethyl]benzeneamine oxide" }, { 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 "N-hydroxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]b enzeneamine oxide" }, { 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 "N-oxidanyl-4-[[2,4,6-tris(oxidanylidene)-1,3-diazinan-5-yl idene]methyl]benzeneamine oxide" }, { 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 "N-hydroxy-4-[(2,4,6-triketohexahydropyrimidin-5-ylidene)me thyl]benzeneamine oxide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C11H9N3O5/c15-9-8(10(16)13-11(17)12-9)5-6-1-3-7(4 -2-6)14(18)19/h1-5,14,18H,(H2,12,13,15,16,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MUZVWYFCMWLCGB-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 { 0, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "263.05422040" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C11H9N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "263.21" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1C=C2C(=O)NC(=O)NC2=O)[NH+](O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1C=C2C(=O)NC(=O)NC2=O)[NH+](O)[O-]" }, { 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 { 117, 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 "263.05422040" } }, 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 1, tautomers -1 } } }