1454
  Mrv0541 02231215302D          

 14 15  0  0  1  0            999 V2000
    6.7171    0.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171   -0.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1986   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01454

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(C)CC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/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

> <INCHI_KEY>
SHXWCVYOXRDMCX-UHFFFAOYSA-N

> <FORMULA>
C11H15NO2

> <MOLECULAR_WEIGHT>
193.2423

> <EXACT_MASS>
193.110278729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9992733702491238

> <JCHEM_AVERAGE_POLARIZABILITY>
21.464771382182825

> <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

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.8600643429999997

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01454

> <DRUG_GROUPS>
experimental; illicit; investigational

> <GENERIC_NAME>
Midomafetamine

> <SYNONYMS>
3,4-Methylenedioxymethamphetamine; Ecstasy; MDMA; Methylenedioxymethamphetamine; Midomafetamine

> <SALTS>
Midomafetamine hydrochloride

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