Mrv0541 02241215292D          

 15 16  0  0  0  0            999 V2000
   -1.4434   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -2.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000439

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC2=C(CN(C)CC2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3

> <INCHI_KEY>
TXPPKWZEHFNZOE-UHFFFAOYSA-N

> <FORMULA>
C12H17NO2

> <MOLECULAR_WEIGHT>
207.2689

> <EXACT_MASS>
207.125928793

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.686423682324946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.6391885580000005

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.026047757166152

> <JCHEM_POLAR_SURFACE_AREA>
21.700000000000003

> <JCHEM_REFRACTIVITY>
60.83670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000439

> <GENERIC_NAME>
O-Methylcorypalline

$$$$