Mrv1909 12072118122D          

 22 22  0  0  1  0            999 V2000
   -1.0717    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7861   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3571    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002   -0.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  9  4  1  1  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  1  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07542

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])[C@@H](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>
INCRGCAIRMMQQJ-ILXRZTDVSA-N

> <FORMULA>
C16H31NO3

> <MOLECULAR_WEIGHT>
285.4222

> <EXACT_MASS>
285.230393863

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0057850512756606465

> <JCHEM_AVERAGE_POLARIZABILITY>
33.72485303365497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
formic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07542

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Amino-6-cyclohexyl-4-hydroxy-2-isobutyl-hexanoic acid

$$$$