Mrv1718003011818102D          

  7  6  0  0  0  0            999 V2000
    2.6117    0.6691    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8973    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    0.6691    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8973   -0.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2  1  1  0  0  0  0
  3  7  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DBMET01973

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+](C)(C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-5(2,3)4(6)7/h1-3H3

> <INCHI_KEY>
SFJGJIKLMCAPGM-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.121

> <EXACT_MASS>
103.063328534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.284936124859971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carboxytrimethylazanium

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-3.7338378308050792

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2512979323916529

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
37.6476

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carboxytrimethylazanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01973

> <NAME>
betaine

$$$$