Mrv0541 08221314152D          

 33 35  0  0  0  0            999 V2000
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    1.9407   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552   -1.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -1.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290   -1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998   -0.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552   -0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343   -0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7657    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5907    0.4386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -0.2759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    0.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232    0.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8300    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
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 14  8  1  0  0  0  0
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 31 26  2  0  0  0  0
 32 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000047

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H28N2O2.ClH/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23;/h1-15H,16-21H2,(H,31,32);1H

> <INCHI_KEY>
VMIZTXDGZPTKIK-UHFFFAOYSA-N

> <FORMULA>
C28H29ClN2O2

> <MOLECULAR_WEIGHT>
460.995

> <EXACT_MASS>
460.191755889

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003464135538552515

> <JCHEM_AVERAGE_POLARIZABILITY>
47.533522222942544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
2.649783819235018

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3836011909163433

> <JCHEM_PKA_STRONGEST_BASIC>
9.406326236510976

> <JCHEM_POLAR_SURFACE_AREA>
64.33

> <JCHEM_REFRACTIVITY>
137.24419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000047

> <NAME>
Difenoxin hydrochloride

> <DRUG_DRUGBANK_ID>
DB01501

> <DRUG_NAME>
Difenoxin

> <CAS_NUMBER>
35607-36-4

> <UNII>
VQZ63K01IW

$$$$