5810
  -OEChem-10051721303D

 18 18  0     1  0  0  0  0  0999 V2000
   -2.8250   -0.4391    0.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -1.1743   -0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    1.0641   -0.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    1.0741    0.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -1.1562   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631   -0.2314    0.6779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6862   -0.2697   -0.6076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1616    1.1441   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -0.0115    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216   -1.5812   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -1.9800    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -0.6045    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817   -0.5009   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620    1.4323   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545    1.8834   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    1.8507    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184    0.1602   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -1.0514   -0.5096 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  0  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
> <DATABASE_ID>
DB08847

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PMMYEEVYMWASQN-DMTCNVIQSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
PMMYEEVYMWASQN-DMTCNVIQSA-N

> <FORMULA>
C5H9NO3

> <MOLECULAR_WEIGHT>
131.1299

> <EXACT_MASS>
131.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.291927113198778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.31

> <JCHEM_LOGP>
-3.7163188466782064

> <ALOGPS_LOGS>
0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.856641323999913

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6413819507648508

> <JCHEM_PKA_STRONGEST_BASIC>
10.617096890348789

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
29.3822

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hypro

> <JCHEM_VEBER_RULE>
0

$$$$