1196
  -OEChem-06181318392D

 15 15  0     1  0  0  0  0  0999 V2000
    4.7770   -1.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.6240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.3239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.2638    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3090    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    1.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    1.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510   -0.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    1.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667   -1.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1196

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
130

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAACAAACCjBgAQACAIAAgAoABCxDAAAAAAAAAAAAAGwAAACABIAgAAAQAAEAAAAAACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4-dihydro-2H-pyrrole-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3,4-dihydro-2H-pyrrole-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
3,4-dihydro-2H-pyrrole-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-dihydro-2H-pyrrole-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-pyrroline-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
DWAKNKKXGALPNW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
113.047678

> <PUBCHEM_MOLECULAR_FORMULA>
C5H7NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
113.11458

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(N=C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(N=C1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
113.047678

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5  11  3

$$$$