W59
  Mrv0541 02241214162D          

 28 30  0  0  0  0            999 V2000
   -5.5848    0.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1368    0.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7243    1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599    2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9174    1.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311    0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    0.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962   -0.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482   -1.4392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8687   -1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043   -0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357   -2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288   -1.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575   -0.8941    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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 26  1  0  0  0  0
 23 28  1  6  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08725

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC)COC(=N1)C1=CC=C(OCCCCCCCC2=CC(C)=NO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3/t19-/m0/s1

> <INCHI_KEY>
InChIKey=PZDSRPCFNWOUFP-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.56727472123002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
370.225642836

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(7-{4-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methyl-1,2-oxazole

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
5.085881782666668

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MASS>
370.4852

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.721637902017823

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
107.18060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(7-{4-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methyl-1,2-oxazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08725

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE

$$$$