Mrv1652308011618252D          

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    2.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    2.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -1.6775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -1.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002288

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC(CC(C)N)=C(OC)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO2.ClH/c1-8-5-12(15-4)10(6-9(2)13)7-11(8)14-3;/h5,7,9H,6,13H2,1-4H3;1H

> <INCHI_KEY>
IPIMRNFGYPQKAM-UHFFFAOYSA-N

> <FORMULA>
C12H20ClNO2

> <MOLECULAR_WEIGHT>
245.75

> <EXACT_MASS>
245.1182566

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.083359293141534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,5-dimethoxy-4-methylphenyl)propan-2-amine hydrochloride

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.002329339666667

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.936993631124006

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
61.6728

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(RS)-dom hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002288

> <NAME>
2,5-dimethoxy-4-methylamphetamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01528

> <DRUG_NAME>
4-Methyl-2,5-dimethoxyamphetamine

> <CAS_NUMBER>
15589-00-1

> <UNII>
S7Q374AHPJ

$$$$