Mrv0541 02231216212D          

 11 10  0  0  1  0            999 V2000
    1.7605    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB02648

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1

> <INCHI_KEY>
PHIQHXFUZVPYII-ZCFIWIBFSA-O

> <FORMULA>
C7H16NO3

> <MOLECULAR_WEIGHT>
162.2068

> <EXACT_MASS>
162.113018383

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0015682350623483776

> <JCHEM_AVERAGE_POLARIZABILITY>
17.196951735078834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-carboxy-2-hydroxypropyl]trimethylazanium

> <ALOGPS_LOGP>
-2.75

> <JCHEM_LOGP>
-4.887506048138412

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.524970024955307

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.196175564563187

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5695232571229396

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
52.6482

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02648

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00038

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3-Carboxy-2-(R)-Hydroxy-Propyl)-Trimethyl-Ammonium

$$$$