Mrv0541 05061307282D          

 21 23  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  2  0  0  0  0
 18  7  1  0  0  0  0
 18 15  2  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012170

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=C2C(CC3=CC=C(O)C=C3)=NC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-7,9-10,19-20H,8H2,1H3

> <INCHI_KEY>
XUCRLUHFLBPVRO-UHFFFAOYSA-N

> <FORMULA>
C17H15NO3

> <MOLECULAR_WEIGHT>
281.3059

> <EXACT_MASS>
281.105193351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.443026747129913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.945958225333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.060440294399942

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.139594416111942

> <JCHEM_PKA_STRONGEST_BASIC>
6.0464121044877706

> <JCHEM_POLAR_SURFACE_AREA>
62.58000000000001

> <JCHEM_REFRACTIVITY>
80.0897

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012170

> <GENERIC_NAME>
Juzirine

$$$$