5894
  -OEChem-02102012493D

 32 34  0     1  0  0  0  0  0999 V2000
   -4.0965    2.4212   -0.6275 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6576   -0.3024    0.1030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -0.3542   -0.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    2.1665    1.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653    2.4923   -0.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024   -2.0956   -0.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.5272   -0.0855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -2.4106    0.4206 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    0.3747   -0.3536 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8661    1.0145    0.8924 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2770    1.3225    0.4311 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6045    0.1151   -0.4418 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2478   -1.0235    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803   -0.2093   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -1.8542    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -1.4001    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    0.9829   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306   -1.4210    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520    0.9440   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293   -0.2356    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    1.1195   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    0.3096    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    1.4965    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322    0.3798   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -1.3991    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -0.7103    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773    2.8039    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -2.3622    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    2.6339   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193    1.8941   -0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517   -2.3620   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495   -2.3424    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08473

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XHSQDZXAVJRBMX-DDHJBXDOSA-N/SDF?record_type=3d

> <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

$$$$