97858
  -OEChem-02210611472D

 15 15  0     1  0  0  0  0  0999 V2000
    2.0000    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.1681    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8090   -0.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -0.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019    0.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
97858

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYoAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAHgAAAAAIEADBKAgACAAEgAACwALSIACIAIAACAAAIACIgQgIAAIIACABAAAAAEAAAJgAUAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-dihydro-1H-pyrrole-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,5-dihydro-1H-pyrrole-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2,5-dihydro-1H-pyrrole-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-dihydro-1H-pyrrole-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-dihydro-1H-pyrrole-2-carboxylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/f/h7H

> <PUBCHEM_CACTVS_XLOGP>
-0.376

> <PUBCHEM_OPENEYE_MF>
C5H7NO2

> <PUBCHEM_OPENEYE_MW>
113.115

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=CC(N1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=CC(N1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.33

> <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_SUBSTANCE_ID>
680495

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
003395355

> <PUBCHEM_SUBSTANCE_SYNONYM>
(1)-2,3-Dihydro-1H-pyrrole-2-carboxylic acid
1H-Pyrrole-2-carboxylic acid, 2,5-dihydro-, (+-)-
3395-35-5
DL-3,4-Dehydroproline
EINECS 222-243-3

> <PUBCHEM_GENERIC_REGISTRY_NAME>
3395-35-5

> <PUBCHEM_XREF_EXT_ID>
003395355

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=003395355

> <PUBCHEM_CID_ASSOCIATIONS>
97858  1

> <PUBCHEM_BONDANNOTATIONS>
4  6  3

$$$$