Mrv1718003271813462D          

 27 29  0  0  0  0            999 V2000
   -4.5408    1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    1.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5808    1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2083    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0257    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726   -0.4894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246   -1.1025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2451   -1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -0.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052   -1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  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
  7  6  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
 15 14  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
 21 18  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
 23 22  1  0  0  0  0
 23 24  1  1  0  0  0
 23 26  1  0  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>
CC[C@H]1COC(=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>
PZDSRPCFNWOUFP-IBGZPJMESA-N

> <FORMULA>
C22H30N2O3

> <MOLECULAR_WEIGHT>
370.4852

> <EXACT_MASS>
370.225642836

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.56727472122956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.721637975336785

> <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>
(S)-5-(7-(4-(4-Ethyl-4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole

$$$$