53794264
  -OEChem-11252112583D

 34 36  0     1  0  0  0  0  0999 V2000
    4.1900   -2.4864    0.4620 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7015    0.1778   -0.5408 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    0.3370    0.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383   -2.7262    0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   -2.2182   -1.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339    1.3132    0.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    0.5496    0.3690 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    2.3898   -0.3248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    2.4634    0.0742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1454   -0.3707    0.8206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3604   -1.5539   -0.1275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5713   -1.1232   -0.9324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3770   -0.3476    0.0954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3328    0.6613   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    0.1984    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    1.8671    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    1.3640   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644   -1.0019    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    1.3495   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -0.9983    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974    0.1554   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -0.6724    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   -1.7920   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467   -0.4637   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -1.0219    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602    0.1663   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994    1.4227   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -2.9256    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661   -1.8679   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481   -1.8906    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    2.2509   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6399    1.9502    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    2.0268    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    3.4360   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  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 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03427

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=CC(Cl)=C(Cl)C=C2N1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13Cl2N3O4/c13-4-1-6-7(2-5(4)14)17(12(15)16-6)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-20H,3H2,(H2,15,16)/t8-,9-,10-,11-/m0/s1

> <INCHI_KEY>
FDZGLVHHSVMLQM-NAKRPEOUSA-N

> <FORMULA>
C12H13Cl2N3O4

> <MOLECULAR_WEIGHT>
334.15

> <EXACT_MASS>
333.0283113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0013126292243821

> <JCHEM_AVERAGE_POLARIZABILITY>
31.163198572055634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.7629662610000002

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.891194404119862

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.453922516210248

> <JCHEM_PKA_STRONGEST_BASIC>
7.530333912437534

> <JCHEM_POLAR_SURFACE_AREA>
113.76

> <JCHEM_REFRACTIVITY>
75.34809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$