69248
  -OEChem-05231311252D

 18 18  0     1  0  0  0  0  0999 V2000
    6.1807   -1.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -0.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    1.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929    0.8242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839    0.2365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5929   -0.7146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9019    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864   -0.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577   -1.3312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    0.8488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324   -0.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683   -0.0157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2119    0.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929    1.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973   -1.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  1  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69248

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
125

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYACALAAgAIAACQCAAAAAAAAAAAAIGIAAACEBIAgCAEQAAGEACQAADaEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-4-hydroxypyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-4-hydroxy-2-pyrrolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-4-hydroxypyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-4-oxidanylpyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-4-hydroxyproline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PMMYEEVYMWASQN-BKLSDQPFSA-N

> <PUBCHEM_XLOGP3_AA>
-3.3

> <PUBCHEM_EXACT_MASS>
131.058243

> <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
131.12986

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(CNC1C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](NCC1O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.058243

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
6  9  5
7  13  3

$$$$