W54
  Mrv0541 02241214162D          

 25 27  0  0  0  0            999 V2000
   -4.6922    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    1.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171    0.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    0.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    0.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.4533    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9673    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -1.0219    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6818   -1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356   -0.6863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -2.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -1.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  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  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08723

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NOC(CCCCCOC2=C(Cl)C=C(C=C2Cl)C2=NCCO2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3

> <INCHI_KEY>
InChIKey=JJDHAOLOHQTGMG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.55154116421343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
382.08509793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20Cl2N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
4.465736385666667

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MASS>
383.269

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.76864013532892

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
98.6454

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08723

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE

$$$$