Mrv1909 11181920522D          

 38 39  0  0  0  0            999 V2000
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   -3.5673    1.2163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0045    0.5167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6172   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927   -0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054   -0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -1.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552   -2.3969    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544   -0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555    0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290    0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2662   -0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2163    1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528    2.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4239    2.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    2.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251    0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    1.2208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    1.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1937    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522    2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947    3.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532    4.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777    2.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662    1.1494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   -4.0469    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
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  2 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
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 27 28  2  0  0  0  0
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 28 29  1  0  0  0  0
 21 29  2  0  0  0  0
 17 30  1  1  0  0  0
  2 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 32 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002896

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.COCC(=O)O[C@]1(CCN(C)CCCC2=NC3=CC=CC=C3N2)CCC2=C(C=CC(F)=C2)[C@@H]1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H38FN3O3.2ClH/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26;;/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32);2*1H/t28-,29-;;/m0../s1

> <INCHI_KEY>
MTJLQTFHJIHXIX-GDUXWEAWSA-N

> <FORMULA>
C29H40Cl2FN3O3

> <MOLECULAR_WEIGHT>
568.56

> <EXACT_MASS>
567.2430757

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.411497884317704

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S)-2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetate dihydrochloride

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
5.156992555666666

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.543807891587726

> <JCHEM_PKA_STRONGEST_BASIC>
9.824900801073062

> <JCHEM_POLAR_SURFACE_AREA>
67.45000000000002

> <JCHEM_REFRACTIVITY>
139.7308

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mibefradil dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002896

> <NAME>
Mibefradil Dihydrochloride

> <DRUG_DRUGBANK_ID>
DB01388

> <DRUG_NAME>
Mibefradil

> <CAS_NUMBER>
116666-63-8

> <UNII>
842TUP3PQ8

$$$$