Mrv1652301121721432D          

 27 29  0  0  1  0            999 V2000
   -4.0403   -0.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    0.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099   -0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398    0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200    1.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    0.8935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108   -0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    0.1139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2597   -0.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408   -1.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -2.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210   -0.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    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  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
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  6  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002133

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC=C2C[C@@H]3N(CCC4=CC(OC)=C(OC)C=C34)CC2=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO4.ClH/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-6,10-11,17H,7-9,12H2,1-4H3;1H/t17-;/m0./s1

> <INCHI_KEY>
MGSZZQQRTPWMEI-LMOVPXPDSA-N

> <FORMULA>
C21H26ClNO4

> <MOLECULAR_WEIGHT>
391.89

> <EXACT_MASS>
391.155036

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.4071297378357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12bS)-3,4,10,11-tetramethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene hydrochloride

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.1479747203333344

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.344725834166826

> <JCHEM_POLAR_SURFACE_AREA>
40.160000000000004

> <JCHEM_REFRACTIVITY>
101.35549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydropalmatine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002133

> <NAME>
Tetrahydropalmatine Hydrochloride

> <DRUG_DRUGBANK_ID>
DB12093

> <DRUG_NAME>
Tetrahydropalmatine

> <CAS_NUMBER>
4880-82-4

> <UNII>
RH72T8K75E

$$$$