Mrv1572009221515592D          

 17 18  0  0  0  0            999 V2000
   -1.8551    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398    0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   -0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09118

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C(O)\C=C\C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+

> <INCHI_KEY>
IBLNKMRFIPWSOY-FNORWQNLSA-N

> <FORMULA>
C14H18O3

> <MOLECULAR_WEIGHT>
234.295

> <EXACT_MASS>
234.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.210923700243516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E)-1-(2H-1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.121116285666667

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.337274467493085

> <JCHEM_PKA_STRONGEST_BASIC>
-3.088676147918525

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
66.7719

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stiripentol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09118

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Stiripentol

> <SYNONYMS>
1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol; 4,4-Dimethyl-1-((3,4-methylenedioxy)phenyl)-1-penten-3-ol; Estiripentol; Stiripentol; Stiripentolum

> <PRODUCTS>
Diacomit

$$$$