447989
  -OEChem-10051720113D

 23 23  0     1  0  0  0  0  0999 V2000
    3.7302   -0.2261   -0.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    1.6357   -0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686   -0.0445    0.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    0.2926   -1.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376    0.3664    1.1322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490    0.1382    0.1659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3224   -1.3415   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -1.5770   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -0.4500    0.6649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8083    0.5054    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519    0.4514   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    0.2495   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    0.7329   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -1.6091   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -1.9619    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145   -2.5599    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -1.5607   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -0.8226    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417    0.0112    2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   -0.0784    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.5671    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231    0.3478   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135   -0.2171   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03215

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$