NOR
  Mrv0541 02241213592D          

 19 19  0  0  0  0            999 V2000
   -0.1794   -0.7970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794    0.0280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8939    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   -0.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -0.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351    0.4405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5351    1.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -0.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    0.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -0.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851   -0.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    0.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 19  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08288

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC1CCCCC1)[C@@]([H])(O)C(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H25NO3/c1-9(2)17-13(16)12(15)11(14)8-10-6-4-3-5-7-10/h9-12,15H,3-8,14H2,1-2H3/t11-,12+/m0/s1

> <INCHI_KEY>
GSYSEQUYQXPNHH-NWDGAFQWSA-N

> <FORMULA>
C13H25NO3

> <MOLECULAR_WEIGHT>
243.3425

> <EXACT_MASS>
243.183443671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9883934368278002

> <JCHEM_AVERAGE_POLARIZABILITY>
27.990683930034898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl (2R,3S)-3-amino-4-cyclohexyl-2-hydroxybutanoate

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.834321027333333

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.1441154288391

> <JCHEM_PKA_STRONGEST_BASIC>
8.930501147924742

> <JCHEM_POLAR_SURFACE_AREA>
72.55

> <JCHEM_REFRACTIVITY>
66.0707

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08288

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CYCLOHEXYL-NORSTATINE

$$$$