Mrv0541 02231217342D          

 10 10  0  0  1  0            999 V2000
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB04284

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+]1(C)CCC[C@@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m1/s1

> <INCHI_KEY>
InChIKey=CMUNUTVVOOHQPW-ZCFIWIBFSA-O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.411785603245898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
144.102453697

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C7H14NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-carboxy-1,1-dimethylpyrrolidin-1-ium

> <ALOGPS_LOGP>
-1.48

> <JCHEM_LOGP>
-3.8764300881384117

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
144.1916

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.258526077274334

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
49.272600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proline betaine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04284

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Proline Betaine

$$$$