Mrv0541 05041411362D          

 13 12  0  0  1  0            999 V2000
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    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
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  5  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
    3.9039    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  4  7  1  1  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
  3 12  1  1  0  0  0
  4 13  1  1  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
DB03425

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,4+/m1/s1

> <INCHI_KEY>
KRKRAOXTGDJWNI-DMTCNVIQSA-M

> <FORMULA>
C6H10NO4

> <MOLECULAR_WEIGHT>
160.1479

> <EXACT_MASS>
160.060982813

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.002256852771234

> <JCHEM_AVERAGE_POLARIZABILITY>
14.731903862906524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-4-amino-4-carboxy-2-methylbutanoate

> <ALOGPS_LOGP>
-2.76

> <JCHEM_LOGP>
-2.703641874600548

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.348167155630496

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0136227698929825

> <JCHEM_PKA_STRONGEST_BASIC>
9.528433520909388

> <JCHEM_POLAR_SURFACE_AREA>
103.45

> <JCHEM_REFRACTIVITY>
46.69930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03425

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02986

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2s,4r-4-Methylglutamate

$$$$