Mrv1572010241500202D          

 15 16  0  0  0  0            999 V2000
   -2.7740    1.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    1.0263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    0.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -1.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09253

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CCC1=CC2=C(OCO2)C=C1)NN

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O2/c1-8(13-12)2-3-9-4-5-10-11(6-9)15-7-14-10/h4-6,8,13H,2-3,7,12H2,1H3

> <INCHI_KEY>
IBWPUTAKVGZXRB-UHFFFAOYSA-N

> <FORMULA>
C11H16N2O2

> <MOLECULAR_WEIGHT>
208.261

> <EXACT_MASS>
208.121177763

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.142393393148517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(2H-1,3-benzodioxol-5-yl)butan-2-yl]hydrazine

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.6873972

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.79816051590171

> <JCHEM_POLAR_SURFACE_AREA>
56.510000000000005

> <JCHEM_REFRACTIVITY>
69.05000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(2H-1,3-benzodioxol-5-yl)butan-2-yl]hydrazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09253

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Safrazine

> <SYNONYMS>
Safra

$$$$