573683
  -OEChem-06302402112D

 28 28  0     0  0  0  0  0  0999 V2000
    3.7040    2.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    2.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.5279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.2432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.9721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997    4.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285    4.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
573683

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
291

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAACAAACADBgAQACAMAAgCIACHSGACAAAAAAAAICAEIAEAAABIAgAAEQAAEBiCAAYGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2,5-dioxopyrrol-1-yl)hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-(2,5-dioxo-1-pyrrolyl)hexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2,5-dioxopyrrol-1-yl)hexanoic acid

> <PUBCHEM_IUPAC_NAME>
6-(2,5-dioxopyrrol-1-yl)hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-maleimidohexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13NO4/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h5-6H,1-4,7H2,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
WOJKKJKETHYEAC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
211.08445790

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
211.21

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

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

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
211.08445790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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

$$$$
