Mrv0541 02231220562D          

 23 25  0  0  1  0            999 V2000
   14.7263   -4.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7263   -5.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9980   -9.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4364   -8.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3548   -5.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6072   -5.9309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8698   -5.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3548   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6072   -4.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8698   -4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5977   -6.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0677   -5.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1553   -5.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3074   -7.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1553   -4.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4408   -5.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4408   -4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2979   -8.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0266   -6.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0076   -8.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7363   -7.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7267   -8.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7263   -3.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  1  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006921

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=C(O)C=C2[C@H](CC3=CC(O)=C(O)C=C3)N(C)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/t14-/m0/s1

> <INCHI_KEY>
DAUPWJBRVZCBQB-AWEZNQCLSA-N

> <FORMULA>
C18H21NO4

> <MOLECULAR_WEIGHT>
315.3636

> <EXACT_MASS>
315.147058165

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.2424895801051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1S)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}benzene-1,2-diol

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.7605392315915744

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.207726906863593

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.221329007512917

> <JCHEM_PKA_STRONGEST_BASIC>
10.90375107586416

> <JCHEM_POLAR_SURFACE_AREA>
73.16

> <JCHEM_REFRACTIVITY>
89.35400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006921

> <GENERIC_NAME>
(S)-3-Hydroxy-N-methylcoclaurine

> <SYNONYMS>
3'-hydroxy-(S)-N-methylcoclaurine; 3'-Hydroxy-N-methyl-(S)-coclaurine

$$$$