HQL
  Mrv0541 02241213442D          

 28 31  0  0  0  0            999 V2000
   -3.1559    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414    1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125    0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980    0.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310    0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -0.7031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -1.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744   -2.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744   -3.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   -3.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -4.4476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619   -4.4476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -3.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -1.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -2.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269   -1.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414    0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07917

> <DATABASE_NAME>
drugbank

> <SMILES>
C(CN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1)CC1=NN=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N5O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)28-20-13-16-27(17-14-20)15-7-12-21-23-25-26-24-21/h1-6,8-11,20,22H,7,12-17H2,(H,23,24,25,26)

> <INCHI_KEY>
TZQGXAHOROZEKN-UHFFFAOYSA-N

> <FORMULA>
C22H27N5O

> <MOLECULAR_WEIGHT>
377.4827

> <EXACT_MASS>
377.221560511

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0031473192871981823

> <JCHEM_AVERAGE_POLARIZABILITY>
41.17042091983406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(diphenylmethoxy)-1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]piperidine

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
1.2351725156184927

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.868750523002199

> <JCHEM_PKA_STRONGEST_BASIC>
8.97491135871709

> <JCHEM_POLAR_SURFACE_AREA>
66.93

> <JCHEM_REFRACTIVITY>
113.01360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07917

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERIDINE

$$$$