W91
  Mrv0541 02241214172D          

 23 25  0  0  0  0            999 V2000
   -3.6565    1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169    0.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690    0.9451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343    0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946    0.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    1.4926    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2380    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -0.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -0.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946   -0.9824    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062   -0.6469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582   -1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457   -1.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -1.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  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  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 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08728

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NOC(CCCOC2=C(Cl)C=C(C=C2Cl)C2=NCCO2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3

> <INCHI_KEY>
TUGBWRGTMLOFAX-UHFFFAOYSA-N

> <FORMULA>
C16H16Cl2N2O3

> <MOLECULAR_WEIGHT>
355.216

> <EXACT_MASS>
354.053797802

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.472526824591422e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.315492234758906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.5765990556666662

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.6588643383027972

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
89.44339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08728

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(3-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3-methyl isoxazole

$$$$