NC6
  Mrv0541 02241213582D          

 18 18  0  0  0  0            999 V2000
   -2.4065   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   -0.4659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -0.4659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    0.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7388   -0.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -1.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355    0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065    0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08258

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCCCNC(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H24N2O3/c16-12(17)9-5-2-6-10-14-13(18)15-11-7-3-1-4-8-11/h11H,1-10H2,(H,16,17)(H2,14,15,18)

> <INCHI_KEY>
KFTVEPYSUSWBRD-UHFFFAOYSA-N

> <FORMULA>
C13H24N2O3

> <MOLECULAR_WEIGHT>
256.3413

> <EXACT_MASS>
256.178692644

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9975289810842031

> <JCHEM_AVERAGE_POLARIZABILITY>
29.507247070826317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(cyclohexylcarbamoyl)amino]hexanoic acid

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.7755833809999992

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.300122922443151

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.393950347978956

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6160151850180184

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
68.6912

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08258

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEXANOIC ACID

$$$$