580610
  -OEChem-08092309332D

 16 16  0     0  0  0  0  0  0999 V2000
    2.8940   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    0.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    2.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    2.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -2.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -2.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
580610

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
237

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACACBgAICCAMABACIACFSGACAAAAAAAAICAAAAEAAAAAAAAAAAAAABCCAAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2,5-dioxopyrrole-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2,5-dioxo-1-pyrrolecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2,5-dioxopyrrole-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2,5-dioxopyrrole-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2,5-bis(oxidanylidene)pyrrole-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-diketo-3-pyrroline-1-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H5NO4/c1-11-6(10)7-4(8)2-3-5(7)9/h2-3H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LLAZQXZGAVBLRX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
155.02185764

> <PUBCHEM_MOLECULAR_FORMULA>
C6H5NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
155.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)N1C(=O)C=CC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)N1C(=O)C=CC1=O

> <PUBCHEM_CACTVS_TPSA>
63.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
155.02185764

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
