Mrv1652306231722432D          

 22 24  0  0  0  0            999 V2000
    1.1018   -4.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -2.7909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -0.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    0.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009    0.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -0.3837    0.0000 C   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  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
 11 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13502

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)N1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3

> <INCHI_KEY>
QIHLUZAFSSMXHQ-UHFFFAOYSA-N

> <FORMULA>
C21H27N

> <MOLECULAR_WEIGHT>
293.454

> <EXACT_MASS>
293.214349873

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.53496202389351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-tert-butyl-4,4-diphenylpiperidine

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
4.949169406666667

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.985156670260551

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
105.64380000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
budipine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13502

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Budipine

> <SYNONYMS>
Budipine

$$$$