Mrv0541 02241218522D          

 21 23  0  0  0  0            999 V2000
   -1.7734    1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    0.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    1.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    0.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    2.0208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    1.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    0.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -1.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011812

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC2=C(C=C1O)C(CC1=CC=C(O)C=C1)NCC2

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3

> <INCHI_KEY>
LVVKXRQZSRUVPY-UHFFFAOYSA-N

> <FORMULA>
C17H19NO3

> <MOLECULAR_WEIGHT>
285.3377

> <EXACT_MASS>
285.136493479

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.313315221840032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.5109961516827504

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.510331536726953

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.916751037094782

> <JCHEM_PKA_STRONGEST_BASIC>
8.91020233984593

> <JCHEM_POLAR_SURFACE_AREA>
61.72

> <JCHEM_REFRACTIVITY>
82.07840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(RS)-coclaurine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011812

> <GENERIC_NAME>
Coclaurine

$$$$