W42
  Mrv0541 02241214162D          

 31 33  0  0  0  0            999 V2000
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   -6.3525    3.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5320    2.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965    2.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404    1.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969   -0.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    1.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912   -0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5622   -0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   -0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -0.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7246   -0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391   -0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391   -1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246   -2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -2.0990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7246    0.3760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -1.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592   -2.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467   -3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398   -2.9195    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 27 28  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08721

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCOCOCC1=NOC(CCCCCOC2=C(Cl)C=C(C=C2Cl)C2=NCCO2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2

> <INCHI_KEY>
JLSNWEWWUSOSMP-UHFFFAOYSA-N

> <FORMULA>
C21H26Cl2N2O6

> <MOLECULAR_WEIGHT>
473.347

> <EXACT_MASS>
472.116791988

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.423023969486472e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
50.293911420254304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.664638265333333

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115898708553182

> <JCHEM_PKA_STRONGEST_BASIC>
2.7343258562052037

> <JCHEM_POLAR_SURFACE_AREA>
95.54

> <JCHEM_REFRACTIVITY>
117.24409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08721

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(5-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-(hydroxyethyl oxymethyleneoxymethyl) isoxazole

$$$$