Mrv0541 05041411272D          

 14 14  0  0  1  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -0.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  1  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  5  7  1  6  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  6  0  0  0
  5 14  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03215

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC(O)=O)CC[C@]([H])(N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1

> <INCHI_KEY>
LIZWYFXJOOUDNV-WHFBIAKZSA-N

> <FORMULA>
C7H11NO4

> <MOLECULAR_WEIGHT>
173.1665

> <EXACT_MASS>
173.068807845

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994440708892147

> <JCHEM_AVERAGE_POLARIZABILITY>
16.446978661898918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S)-5-(carboxymethyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-2.8788425837223466

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7197225155176445

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5073775912129113

> <JCHEM_PKA_STRONGEST_BASIC>
11.926930410024903

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
38.5185

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03215

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02957

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s,5s)-5-Carboxymethylproline

$$$$