Mrv0541 02251208042D          

 14 15  0  0  1  0            999 V2000
   12.3367  -13.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1942  -13.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3367  -11.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6221  -11.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7657  -11.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7657  -12.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3367  -12.6687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0512  -11.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0512  -12.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4797  -11.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4797  -12.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6221  -12.2562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1942  -11.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1942  -12.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040904

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(CCN[C@H]2C)C=C1O

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

> <INCHI_KEY>
YTPRLBGPGZHUPD-ZETCQYMHSA-N

> <FORMULA>
C11H15NO2

> <MOLECULAR_WEIGHT>
193.2423

> <EXACT_MASS>
193.110278729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.296754736261757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
1.1372350989211433

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.097057373401725

> <JCHEM_PKA_STRONGEST_BASIC>
9.072264497646431

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
55.478500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salsoline

> <JCHEM_VEBER_RULE>
0

> <NAME>
(-)-Salsoline

> <CAS>
89-31-6

$$$$