W02
  Mrv0541 02241214162D          

 24 26  0  0  0  0            999 V2000
   -3.6471    0.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992    0.8888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356    0.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   -0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6789   -0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356   -1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223   -1.0388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760   -0.7032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9085   -1.8593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155   -2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511   -2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280   -1.3163    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  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08714

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NOC(CCCOC2=C(C)C=C(C=C2C)N2N=NC(C)=N2)=C1

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

> <INCHI_KEY>
DRCNRTRGWUYJBH-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>
4.354354051626327e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
36.83888912623471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.3837

> <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>
1.6389428107085626

> <JCHEM_POLAR_SURFACE_AREA>
78.86

> <JCHEM_REFRACTIVITY>
104.20630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08714

> <DRUG_GROUPS>
experimental

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

$$$$