CDU
  Mrv0541 02231217062D          

 20 20  0  0  0  0            999 V2000
   -4.1910   -1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9055   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9055    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622    0.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -0.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    0.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3822    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8111    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03677

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCNC(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H34N2O/c1-2-3-4-5-6-7-8-12-15-18-17(20)19-16-13-10-9-11-14-16/h16H,2-15H2,1H3,(H2,18,19,20)

> <INCHI_KEY>
LPXYBLIRYGCMPQ-UHFFFAOYSA-N

> <FORMULA>
C17H34N2O

> <MOLECULAR_WEIGHT>
282.4647

> <EXACT_MASS>
282.26711372

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.1407927298594154e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
37.01635056722344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclohexyl-3-decylurea

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
4.874099805999999

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.552578861695393

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6160119429020419

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
85.4298

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03677

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00878

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Cyclohexyl-N'-Decylurea

$$$$