5810
  -OEChem-05302104152D

 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  2  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
    4.6577    1.3312    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
    4.1869   -0.8488    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
    6.2119   -0.7734    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
    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
  7  1  1  1  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  6  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>
5810

> <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,4R)-4-hydroxypyrrolidine-2-carboxylic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,4<I>R</I>)-4-hydroxypyrrolidine-2-carboxylic acid

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4R)-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+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PMMYEEVYMWASQN-DMTCNVIQSA-N

> <PUBCHEM_XLOGP3_AA>
-3.3

> <PUBCHEM_EXACT_MASS>
131.058243149

> <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
131.13

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](CN[C@@H]1C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.058243149

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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

> <PUBCHEM_BONDANNOTATIONS>
7  1  5
6  9  6

$$$$
