1113
  Mrv0541 02231215152D          

 25 27  0  0  0  0            999 V2000
    1.6500    0.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217   -2.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3601   -1.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    1.0324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2311   -0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    2.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503   -0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    1.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313   -1.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505   -1.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6600   -0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026   -3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793   -1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  2  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000447

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3

> <INCHI_KEY>
XQYZDYMELSJDRZ-UHFFFAOYSA-N

> <FORMULA>
C20H21NO4

> <MOLECULAR_WEIGHT>
339.385

> <EXACT_MASS>
339.147058165

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.571627591782004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.0800750716666663

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.025932127285557

> <JCHEM_POLAR_SURFACE_AREA>
49.81

> <JCHEM_REFRACTIVITY>
95.51749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
papaverine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000447

> <GENERIC_NAME>
Papaverine

$$$$