286520
  -OEChem-04262420532D

 29 30  0     0  0  0  0  0  0999 V2000
    2.8940   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    2.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061   -3.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -3.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -3.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
286520

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
376

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAAAAAADAihmAIyyIMABACIAiXSWACCAAAlAgAIiAEAbMgIJjLAtZmGMQhkxCHI6YeY2SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-(2,5-dioxopyrrol-1-yl)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2,5-dioxo-1-pyrrolyl)benzoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-(2,5-dioxopyrrol-1-yl)benzoate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-(2,5-dioxopyrrol-1-yl)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[2,5-bis(oxidanylidene)pyrrol-1-yl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-maleimidobenzoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11NO4/c1-2-18-13(17)9-3-5-10(6-4-9)14-11(15)7-8-12(14)16/h3-8H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DISBFDYIBYWYJZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
245.06880783

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
245.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC=C(C=C1)N2C(=O)C=CC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC=C(C=C1)N2C(=O)C=CC2=O

> <PUBCHEM_CACTVS_TPSA>
63.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.06880783

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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

> <PUBCHEM_BONDANNOTATIONS>
6  7  8
6  8  8
7  10  8
8  11  8
9  10  8
9  11  8

$$$$