1388
  Mrv0541 02231215262D          

 36 39  0  0  1  0            999 V2000
   11.1048    3.2403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    1.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    3.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    3.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279    0.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371   -0.9601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   -1.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780    1.9829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1924    1.5704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4780    2.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1924    0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9069    1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1924    3.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9069    2.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9069    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6444    1.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6444    3.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3919    1.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3919    2.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    0.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404   -0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904   -0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529   -0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  8  2  1  6  0  0  0
  2 22  1  0  0  0  0
  3 22  2  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 29  1  0  0  0  0
  6 31  1  0  0  0  0
  7 29  2  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  6  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 22 27  1  0  0  0  0
 24 26  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01388

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t28-,29-/m0/s1

> <INCHI_KEY>
HBNPJJILLOYFJU-VMPREFPWSA-N

> <FORMULA>
C29H38FN3O3

> <MOLECULAR_WEIGHT>
495.6287

> <EXACT_MASS>
495.289720302

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.064996954854182

> <JCHEM_AVERAGE_POLARIZABILITY>
55.33564966319223

> <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

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
5.156992555666666

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
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>
67.45

> <JCHEM_REFRACTIVITY>
139.73079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01388

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Mibefradil

> <SYNONYMS>
Mibefradil

> <INTERNATIONAL_BRANDS>
Batenac; Befral; Cerate; Quota; Taxben

> <SALTS>
Mibefradil Dihydrochloride

$$$$