573621
  -OEChem-06302402102D

 19 19  0     0  0  0  0  0  0999 V2000
    5.5202    1.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -0.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    0.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    0.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -0.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    3.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    3.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
573621

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
251

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAACAAACADBgAQACAMAAgCIACHSGACAAAAAAAAICAEIAEAAAAgAAAAEQAACBiCAAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2,5-dioxopyrrol-1-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2,5-dioxo-1-pyrrolyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2,5-dioxopyrrol-1-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(2,5-dioxopyrrol-1-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2,5-bis(oxidanylidene)pyrrol-1-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-maleimidopropionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H7NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h1-2H,3-4H2,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
IUTPJBLLJJNPAJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0

> <PUBCHEM_EXACT_MASS>
169.03750770

> <PUBCHEM_MOLECULAR_FORMULA>
C7H7NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
169.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=O)N(C1=O)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=O)N(C1=O)CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.03750770

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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

$$$$
