W01
  Mrv0541 02241214162D          

 24 26  0  0  0  0            999 V2000
   -3.6469    0.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989    0.8896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864    1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220    2.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    1.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788    0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498    0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    0.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791    0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    1.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081   -0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -0.7023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -1.8584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -2.0299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282   -1.3154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  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
 19 21  2  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08713

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=NC(=N1)C1=CC(C)=C(OCCCC2=CC(C)=NO2)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5O2/c1-11-8-14(17-18-21-22(4)19-17)9-12(2)16(11)23-7-5-6-15-10-13(3)20-24-15/h8-10H,5-7H2,1-4H3

> <INCHI_KEY>
RVZKQTQAFHEOKT-UHFFFAOYSA-N

> <FORMULA>
C17H21N5O2

> <MOLECULAR_WEIGHT>
327.3809

> <EXACT_MASS>
327.169524941

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.354576520794792e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
36.82380322286396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-2H-1,2,3,4-tetrazole

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.8057352946666683

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6390249124498864

> <JCHEM_POLAR_SURFACE_AREA>
78.86

> <JCHEM_REFRACTIVITY>
115.2154

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08713

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL

$$$$