34042
  -OEChem-10051722063D

 31 32  0     1  0  0  0  0  0999 V2000
    3.3621   -1.5403   -0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    0.5545    0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460    0.6720   -0.2942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948    0.3843   -0.6551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245   -0.3556    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121   -0.5780    0.1257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2670    0.1440   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964    0.2901   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503   -1.1431    1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476   -0.7900   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    1.5107    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776   -0.6083   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    0.5878    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132    1.6683    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044   -0.7964    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366    0.3528    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -1.3016    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624   -1.3151   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    1.1127   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -0.5419   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3910   -0.4165    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744   -1.4519    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349   -2.0337    1.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -1.7385   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193    2.3446    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    1.0551   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    2.6086    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547   -0.7628   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319   -1.3193    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0684    1.2581   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080   -0.1688   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 26  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09253

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IBWPUTAKVGZXRB-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$