66141
  -OEChem-10051720143D

 22 22  0     1  0  0  0  0  0999 V2000
   -2.2646   -1.6619    0.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -0.8029   -1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -1.7480    0.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    0.3235    0.1177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    0.0277    0.6938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3364    1.3880    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161    2.2260   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.7138   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.8352   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -0.5803    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144   -0.0508   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -0.5096    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    1.8191    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281    1.3541    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    2.0284   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687    3.3007   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404    1.7795   -1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616    2.2544    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -0.8244   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132    0.8194    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    0.2170   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552   -2.2346   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03360

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCCN1C(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1

> <INCHI_KEY>
GNMSLDIYJOSUSW-LURJTMIESA-N

> <FORMULA>
C7H11NO3

> <MOLECULAR_WEIGHT>
157.1671

> <EXACT_MASS>
157.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992180461422795

> <JCHEM_AVERAGE_POLARIZABILITY>
15.470980940620365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-acetylpyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.48719913400000003

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8935209219552904

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7772266574923743

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
37.6302

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$