Mrv1652312081619472D          

 30 31  0  0  0  0            999 V2000
   -3.8121   -0.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996   -0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -0.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -0.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    1.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371    0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    1.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    1.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504    1.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754    1.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754   -0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -0.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -1.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -0.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754   -1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129    0.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254    1.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    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  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001425

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCN(CC)C(=O)C1CN2CCC3=CC(OC)=C(OC)C=C3C2CC1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N2O5.ClH/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25;/h10-11,17-19H,6-9,12-13H2,1-5H3;1H

> <INCHI_KEY>
KZLNXGBVFTWMPS-UHFFFAOYSA-N

> <FORMULA>
C22H33ClN2O5

> <MOLECULAR_WEIGHT>
440.97

> <EXACT_MASS>
440.2077999

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.02943982959803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(diethylcarbamoyl)-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl acetate hydrochloride

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.419519497333333

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.607785395759556

> <JCHEM_PKA_STRONGEST_BASIC>
7.899955359097836

> <JCHEM_POLAR_SURFACE_AREA>
68.31

> <JCHEM_REFRACTIVITY>
110.471

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzquinamide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001425

> <NAME>
Benzquinamide hydrochloride

> <DRUG_DRUGBANK_ID>
DB00767

> <DRUG_NAME>
Benzquinamide

> <CAS_NUMBER>
113-69-9

> <UNII>
3221WFM86J

$$$$