Mrv1909 02102017492D          

 20 22  0  0  0  0            999 V2000
    1.4058    0.8060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162   -1.0088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1242    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -0.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -1.7891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1209    2.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    2.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393   -1.0088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2577   -1.7891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -2.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505    0.8095    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -2.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    2.4559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -0.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
  5  9  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08473

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=CC(Cl)=C(Cl)C=C12

> <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>
XHSQDZXAVJRBMX-DDHJBXDOSA-N

> <FORMULA>
C12H12Cl2N2O4

> <MOLECULAR_WEIGHT>
319.141

> <EXACT_MASS>
318.017412296

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.016925648410368494

> <JCHEM_AVERAGE_POLARIZABILITY>
29.308404195424686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.89180387665415

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.455602604295523

> <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>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08473

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dichlororibofuranosylbenzimidazole

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

$$$$