W03
  Mrv0541 02241214162D          

 24 26  0  0  0  0            999 V2000
   -3.6636    0.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157    0.8969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032    1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9962    1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4810    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521    0.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595   -0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920   -1.8511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -2.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115   -1.3082    0.0000 O   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  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  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>
DB08715

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(=CO1)C1=CC(C)=C(OCCCC2=CC(C)=NO2)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O3/c1-12-8-16(18-11-23-15(4)20-18)9-13(2)19(12)22-7-5-6-17-10-14(3)21-24-17/h8-11H,5-7H2,1-4H3

> <INCHI_KEY>
SLPKYEWAKMNCPT-UHFFFAOYSA-N

> <FORMULA>
C19H22N2O3

> <MOLECULAR_WEIGHT>
326.3896

> <EXACT_MASS>
326.16304258

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.596691923150712e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
37.687060844582874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.658161351666667

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.663824201958512

> <JCHEM_POLAR_SURFACE_AREA>
61.290000000000006

> <JCHEM_REFRACTIVITY>
92.5515

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08715

> <DRUG_GROUPS>
experimental

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

$$$$