69248
  -OEChem-02210611472D

 18 18  0     1  0  0  0  0  0999 V2000
    4.2839    0.2365    0.0000 C   0  0  2  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
    5.0929    0.8242    0.0000 N   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
    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
    2.5897   -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
    6.1807   -1.5236    0.0000 O   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
    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
    5.0929    1.4442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2052   -0.6176    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
    2.0000    0.0679    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
69248

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYsAAAAAAAAAAAAAAAAAAYAEAAAAAAAAAAAAAAAAAHgAAAAAIEADhPAgACAAGgAACwAKQAAAIAAAACAAAAACIgQAAEAIAACCAABIGAEAEAJAAEAIR2gAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3u,4-/m0/s1/f/h8H

> <PUBCHEM_CACTVS_XLOGP>
-1.214

> <PUBCHEM_OPENEYE_MF>
C5H9NO3

> <PUBCHEM_OPENEYE_MW>
131.13

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(CN[C@@H]1C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
69.56

> <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_SUBSTANCE_ID>
4260

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C01015

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-Hydroxy-L-proline
51-35-4
C01015
L-Hydroxyproline

> <PUBCHEM_GENERIC_REGISTRY_NAME>
51-35-4

> <PUBCHEM_XREF_EXT_ID>
C01015

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C01015

> <PUBCHEM_CID_ASSOCIATIONS>
69248  1

> <PUBCHEM_BONDANNOTATIONS>
1  4  5
5  9  3

$$$$