CPU
  Mrv0541 02231217312D          

 19 20  0  0  0  0            999 V2000
   -3.5898   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898    1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -0.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549   -0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  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
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04213

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(NCCCC1=CC=CC=C1)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O/c19-16(18-15-11-5-2-6-12-15)17-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2,(H2,17,18,19)

> <INCHI_KEY>
HBTZVNKXMFGOOJ-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O

> <MOLECULAR_WEIGHT>
260.3746

> <EXACT_MASS>
260.1888634

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0806607590721657e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
31.148144466482936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclohexyl-3-(3-phenylpropyl)urea

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.3404917886666663

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.471505529895893

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6164840117554327

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
77.9188

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04213

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01006

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Cyclohexyl-N'-(Propyl)Phenyl Urea

$$$$