3B4
  Mrv0541 02241213092D          

 16 17  0  0  0  0            999 V2000
   -0.4980    1.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    1.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    1.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    0.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165    0.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -0.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -0.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -2.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   -1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   -0.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454   -0.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -0.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454    0.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07038

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=CC=C1NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2,(H,15,16)

> <INCHI_KEY>
JSXMFCCPQQJLCR-UHFFFAOYSA-N

> <FORMULA>
C13H17NO2

> <MOLECULAR_WEIGHT>
219.2796

> <EXACT_MASS>
219.125928793

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9853565790767927

> <JCHEM_AVERAGE_POLARIZABILITY>
24.138678359428926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(cyclohexylamino)benzoic acid

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
3.5528773830000002

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.50426898998805

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1740677520720855

> <JCHEM_PKA_STRONGEST_BASIC>
5.021334090219825

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
64.52220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07038

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(cyclohexylamino)benzoic acid

$$$$