RFZ
  Mrv0541 02241214072D          

 24 26  0  0  0  0            999 V2000
   -0.0612    1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    0.6513    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    2.3013    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    2.1437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    0.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    0.0242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8854   -0.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854   -1.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5528   -1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666   -2.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008   -1.3106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8458   -2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158   -0.6432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2092   -0.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    0.4371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137   -1.7235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   -1.1635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11  1  1  0  0  0  0
 12 11  1  1  0  0  0
 12 21  1  6  0  0  0
 13 12  1  0  0  0  0
 14 15  1  1  0  0  0
 14 13  1  0  0  0  0
 14 22  1  6  0  0  0
 15 16  1  0  0  0  0
 17 14  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  1  0  0  0
 17 18  1  6  0  0  0
 19 12  1  0  0  0  0
 19 24  1  1  0  0  0
 19 20  1  6  0  0  0
M  END
> <DATABASE_ID>
DB08473

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=NC3=CC(Cl)=C(Cl)C=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11-,12-/m1/s1

> <INCHI_KEY>
InChIKey=XHSQDZXAVJRBMX-DDHJBXDOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.31236677746388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
318.017412296

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12Cl2N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-(5,6-dichloro-1H-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.9076422100000001

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
319.141

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891803876654151

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.455602604295525

> <JCHEM_PKA_STRONGEST_BASIC>
5.236055254229652

> <JCHEM_POLAR_SURFACE_AREA>
87.74000000000001

> <JCHEM_REFRACTIVITY>
71.1744

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-2-(5,6-dichloro-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08473

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,6-dichloro-1-beta-D-ribofuranosyl-1H-benzimidazole

$$$$