Mrv1718010061713482D          

 15 15  0  0  0  0            999 V2000
    0.3398   -1.0968    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -0.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    1.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002574

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CNC(C)CC1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2.ClH/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10;/h3-4,6,8,12H,5,7H2,1-2H3;1H

> <INCHI_KEY>
LUWHVONVCYWRMZ-UHFFFAOYSA-N

> <FORMULA>
C11H16ClNO2

> <MOLECULAR_WEIGHT>
229.7

> <EXACT_MASS>
229.0869565

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.49311255736858

> <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](methyl)amine hydrochloride

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.8600643429999997

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.138371138508269

> <JCHEM_POLAR_SURFACE_AREA>
30.490000000000002

> <JCHEM_REFRACTIVITY>
54.246700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
MDMA hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002574

> <NAME>
Midomafetamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01454

> <DRUG_NAME>
Midomafetamine

> <UNII>
KNB4E1K0AV

$$$$