CAL
  Mrv0541 02241213292D          

 23 23  0  0  0  0            999 V2000
   -0.6502    0.9243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    0.0993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3647   -0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936   -0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    0.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936    1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -0.3132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0642   -1.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -0.3132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2077    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -1.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -1.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077   -1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    0.3913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -0.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932    0.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  1  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  6  0  0  0
 10 12  1  0  0  0  0
 10 22  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  6  0  0  0
 13 23  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07542

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H31NO3/c1-11(2)8-13(16(19)20)10-15(18)14(17)9-12-6-4-3-5-7-12/h11-15,18H,3-10,17H2,1-2H3,(H,19,20)/t13-,14+,15+/m1/s1

> <INCHI_KEY>
InChIKey=INCRGCAIRMMQQJ-ILXRZTDVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.810376270031824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
285.230393863

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H31NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoic acid

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
0.7436271331423152

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
285.4222

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.609933609461429

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.555470882765244

> <JCHEM_PKA_STRONGEST_BASIC>
9.874572453286074

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
79.83859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07542

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOBUTYL-HEXANOIC ACID

$$$$