Mrv0541 02231218172D          

 29 30  0  0  0  0            999 V2000
   13.0806    1.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7950   -0.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5095   -1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5095    1.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0797    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2230    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6518    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3663    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7950    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2239    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2239   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5095   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9613   -0.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9613    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7088   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7088    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4216   -0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  2  0  0  0  0
  4 21  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06586

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCCOC1=NC2=C(C=C(C)C=C2)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3

> <INCHI_KEY>
MVCQKIKWYUURMU-UHFFFAOYSA-N

> <FORMULA>
C25H39NO3

> <MOLECULAR_WEIGHT>
401.5821

> <EXACT_MASS>
401.292994119

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.17766401815316e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
51.20648535168531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hexadecyloxy)-6-methyl-4H-3,1-benzoxazin-4-one

> <ALOGPS_LOGP>
8.64

> <JCHEM_LOGP>
9.260969958666667

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.378443336330247

> <JCHEM_POLAR_SURFACE_AREA>
47.89

> <JCHEM_REFRACTIVITY>
121.45939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06586

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cetilistat

> <SYNONYMS>
Cetilistat

$$$$