W56
  Mrv0541 02241214162D          

 25 27  0  0  0  0            999 V2000
   -4.5851    0.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1371    0.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602    2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177    1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    0.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133   -1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669   -0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190   -1.2814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4395   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2065   -1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -1.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282   -0.7363    0.0000 H   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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 21 25  1  6  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08724

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)COC(=N1)C1=CC=C(OCCCCCC2=CC(C)=NO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15H,3-6,11,13H2,1-2H3/t15-/m0/s1

> <INCHI_KEY>
UXIYKMARWUSIKU-HNNXBMFYSA-N

> <FORMULA>
C19H24N2O3

> <MOLECULAR_WEIGHT>
328.4055

> <EXACT_MASS>
328.178692644

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005383444352725241

> <JCHEM_AVERAGE_POLARIZABILITY>
38.35008524338984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-5-(5-{4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}pentyl)-1,2-oxazole

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
3.6742220576666673

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.7313206567504356

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
93.45460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08724

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(5-(4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole

$$$$