1501
  Mrv0541 02231215312D          

 32 35  0  0  0  0            999 V2000
    3.6020    2.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    3.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    0.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -1.5553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541    1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541    0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716    2.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469    2.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9603    4.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8788    2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -3.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -3.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -4.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 21  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 23  2  0  0  0  0
 17 25  1  0  0  0  0
 18 24  2  0  0  0  0
 18 26  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 32  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01501

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)

> <INCHI_KEY>
UFIVBRCCIRTJTN-UHFFFAOYSA-N

> <FORMULA>
C28H28N2O2

> <MOLECULAR_WEIGHT>
424.5341

> <EXACT_MASS>
424.21507815

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003464135538552515

> <JCHEM_AVERAGE_POLARIZABILITY>
47.585387280714926

> <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

> <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>
137.2442

> <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>
DB01501

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Difenoxin

> <SYNONYMS>
1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotic acid; Difenoxin; Difenoxina; Difenoxinum; Diphenoxilic acid; Diphenoxylic acid

> <PRODUCTS>
Motofen

> <INTERNATIONAL_BRANDS>
Lyspafen

> <SALTS>
Difenoxin hydrochloride

$$$$