Mrv1652301121721432D          

 24 25  0  0  0  0            999 V2000
   -2.4230    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085    1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796    1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638    0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    0.2511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -2.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -2.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -2.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    1.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819    0.0000    0.0000 Cl  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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002165

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCC1=NC(CC2=CC=CC=C2)=C2C=C(OC)C(OC)=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO2.ClH/c1-4-16-11-15-12-19(22-2)20(23-3)13-17(15)18(21-16)10-14-8-6-5-7-9-14;/h5-9,11-13H,4,10H2,1-3H3;1H

> <INCHI_KEY>
DULZSDGCXSLVAQ-UHFFFAOYSA-N

> <FORMULA>
C20H22ClNO2

> <MOLECULAR_WEIGHT>
343.85

> <EXACT_MASS>
343.1339067

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.832736762830365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-benzyl-3-ethyl-6,7-dimethoxyisoquinoline hydrochloride

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.227323619

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.489882525472209

> <JCHEM_POLAR_SURFACE_AREA>
31.35

> <JCHEM_REFRACTIVITY>
91.80950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kollateral hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002165

> <NAME>
Moxaverine Hydrochloride

> <DRUG_DRUGBANK_ID>
DB12251

> <DRUG_NAME>
Moxaverine

> <CAS_NUMBER>
1163-37-7

> <UNII>
6R0I0E99CN

$$$$