6971091
  -OEChem-10051720153D

 21 20  0     1  0  0  0  0  0999 V2000
   -2.9559   -0.9836    0.0222 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8057    1.0532   -1.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    0.8063   -1.3706 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5602    1.2234    0.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849    0.3585    1.8137 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1075   -0.8327   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    0.3216    0.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3564   -0.7401    0.2933 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1784   -1.8690   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914    0.1056   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692    0.5567   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -1.7943    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470   -0.8660   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988    1.2888   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -0.8441    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574    0.6008    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598   -0.5458    2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    1.0655    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342   -1.7922   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -1.8631   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -2.8424    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  CHG  3   1  -1   3  -1   5   1
M  END
> <DATABASE_ID>
DB03425

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KRKRAOXTGDJWNI-DMTCNVIQSA-M/SDF?record_type=3d

> <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

$$$$