Mrv0541 02251208052D          

 14 15  0  0  1  0            999 V2000
   10.7913  -14.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7912  -15.4772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0766  -15.8897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3621  -15.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0766  -16.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7912  -17.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5057  -16.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2202  -17.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2202  -17.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9341  -16.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6486  -17.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9341  -15.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2202  -15.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5057  -15.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  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
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029092

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@H]1N(C)CCC2=C1C=CC(O)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-7-8-3-4-10(13)11(14)9(8)5-6-12(7)2/h3-4,7,13-14H,5-6H2,1-2H3/t7-/m1/s1

> <INCHI_KEY>
AASFZUCQPYZSBW-SSDOTTSWSA-N

> <FORMULA>
C11H15NO2

> <MOLECULAR_WEIGHT>
193.2423

> <EXACT_MASS>
193.110278729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.227174782641846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline-5,6-diol

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.5905941081970227

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.835922963702092

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.877184682064151

> <JCHEM_PKA_STRONGEST_BASIC>
10.327101891028672

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
56.2909

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1,2-dimethyl-3,4-dihydro-1H-isoquinoline-5,6-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029092

> <GENERIC_NAME>
(R)-1,2-Dimethyl-5,6-dihydroxy-tetrahydroisoquinoline

$$$$