Mrv0541 02231219482D          

 14 15  0  0  1  0            999 V2000
   11.7851  -12.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7851  -11.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4135  -12.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6659  -12.8020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9285  -12.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4135  -11.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6659  -11.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9285  -11.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6564  -13.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2140  -12.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1263  -12.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2140  -11.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4996  -12.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4996  -11.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003892

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@@H]1N(C)CCC2=CC(O)=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-7-9-6-11(14)10(13)5-8(9)3-4-12(7)2/h5-7,13-14H,3-4H2,1-2H3/t7-/m0/s1

> <INCHI_KEY>
RKMGOUZXGHZLBJ-ZETCQYMHSA-N

> <FORMULA>
C11H15NO2

> <MOLECULAR_WEIGHT>
193.2423

> <EXACT_MASS>
193.110278729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.355088834483173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.58527630936146

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.824631679532871

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.9195382055972

> <JCHEM_PKA_STRONGEST_BASIC>
10.238325629387317

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
56.29090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methylsalsolinol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003892

> <GENERIC_NAME>
(S)-N-Methylsalsolinol

> <SYNONYMS>
(S)-N-Methylsalsolinol; 1,2-Ddtiq; 1,2-Dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline; N-Methyl-(S)-salsolinol; N-Methylsalsolinol

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