Mrv1652303102016492D          

 17 18  0  0  1  0            999 V2000
   13.7858  -11.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6108  -11.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0233  -12.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8483  -12.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2608  -13.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8483  -14.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2608  -14.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0858  -14.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4983  -14.0982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0858  -13.3837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8003  -12.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0858  -12.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8003  -12.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3713  -12.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0233  -14.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6108  -13.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7858  -13.3837    0.0000 O   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  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096015

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=C(O)C=C2CCN[C@@](C)(C(O)=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO4/c1-12(11(15)16)8-6-10(17-2)9(14)5-7(8)3-4-13-12/h5-6,13-14H,3-4H2,1-2H3,(H,15,16)/t12-/m1/s1

> <INCHI_KEY>
CJEFWISJWQNPSZ-GFCCVEGCSA-N

> <FORMULA>
C12H15NO4

> <MOLECULAR_WEIGHT>
237.2518

> <EXACT_MASS>
237.100107973

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.01803473345047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-1.2380609775477327

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.029705343844622

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2254981455556235

> <JCHEM_PKA_STRONGEST_BASIC>
8.916016522743842

> <JCHEM_POLAR_SURFACE_AREA>
78.78999999999999

> <JCHEM_REFRACTIVITY>
61.6029

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096015

> <GENERIC_NAME>
Salsoline-1-carboxylate

$$$$