Mrv1718009151812532D          

 16 17  0  0  0  0            999 V2000
    3.1354   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06112

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NC(C)CC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO2/c1-9(2)14-10(3)6-11-4-5-12-13(7-11)16-8-15-12/h4-5,7,9-10,14H,6,8H2,1-3H3

> <INCHI_KEY>
XKEVWMVUIDDRMC-UHFFFAOYSA-N

> <FORMULA>
C13H19NO2

> <MOLECULAR_WEIGHT>
221.3

> <EXACT_MASS>
221.141578856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.46177238498268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](propan-2-yl)amine

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.6334473223333337

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.306422882849787

> <JCHEM_POLAR_SURFACE_AREA>
30.49

> <JCHEM_REFRACTIVITY>
63.414100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](isopropyl)amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06112

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
3,4-Methylenedioxy-N-isopropylamphetamine

> <SYNONYMS>
MDI-P; MDIP; MDIPA

$$$$