NC4
  Mrv0541 02241213582D          

 16 16  0  0  0  0            999 V2000
   -1.7601   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457   -0.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -0.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -0.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746    1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 16  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
  8 11  2  0  0  0  0
 12 13  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
M  END
> <DATABASE_ID>
DB08257

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O3/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h9H,1-8H2,(H,14,15)(H2,12,13,16)

> <INCHI_KEY>
WSVFRGGLURJIMG-UHFFFAOYSA-N

> <FORMULA>
C11H20N2O3

> <MOLECULAR_WEIGHT>
228.2881

> <EXACT_MASS>
228.147392516

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9979207359211589

> <JCHEM_AVERAGE_POLARIZABILITY>
25.22938142021816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(cyclohexylcarbamoyl)amino]butanoic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.8864460509999996

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.203007105255494

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.318813796032799

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6166221490133207

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
59.489200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08257

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}BUTANOIC ACID

$$$$