Mrv1652302241718312D          

 30 31  0  0  0  0            999 V2000
   -3.5152    1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    2.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863    1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863    1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    0.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -0.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -1.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -1.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -1.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -1.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -1.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -0.6435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -1.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -1.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -0.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3402   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3402    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3402    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5152    0.0000    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  2  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
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 12 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002205

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.COC1=CC=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO4.H2O4S/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;1-5(2,3)4/h5-8,10-12H,9H2,1-4H3;(H2,1,2,3,4)

> <INCHI_KEY>
KYFCEOITJFJQGT-UHFFFAOYSA-N

> <FORMULA>
C20H23NO8S

> <MOLECULAR_WEIGHT>
437.46

> <EXACT_MASS>
437.114437879

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.56639009968299

> <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; sulfuric acid

> <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; sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002205

> <NAME>
Papaverine sulfate

> <DRUG_DRUGBANK_ID>
DB01113

> <DRUG_NAME>
Papaverine

> <CAS_NUMBER>
2053-26-1

> <UNII>
7A476JZB2T

$$$$