Mrv1909 05082120232D          

 22 24  0  0  1  0            999 V2000
   -0.7604    1.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    0.3826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829    0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    1.6190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    1.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -0.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -0.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.0308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9998   -0.8025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2607   -1.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -0.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   -0.0308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4441    0.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261   -0.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  6  5  1  0  0  0  0
  4  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  2  0  0  0  0
 10  9  1  0  0  0  0
  9  8  2  0  0  0  0
  7  8  1  0  0  0  0
  5  7  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
  1  2  2  0  0  0  0
  9 11  1  0  0  0  0
 12  3  1  1  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 19 21  1  1  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06329

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)O[C@@H]1C[C@@H](CO)O[C@H]1N1C(=O)SC2=CN=C(N)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O5S/c1-5(18)20-7-2-6(4-17)21-10(7)16-9-8(22-12(16)19)3-14-11(13)15-9/h3,6-7,10,17H,2,4H2,1H3,(H2,13,14,15)/t6-,7+,10+/m0/s1

> <INCHI_KEY>
HOOMGTNENMZAFP-NYNCVSEMSA-N

> <FORMULA>
C12H14N4O5S

> <MOLECULAR_WEIGHT>
326.33

> <EXACT_MASS>
326.068490741

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00023520885121425055

> <JCHEM_AVERAGE_POLARIZABILITY>
30.292818959291964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,5S)-2-{5-amino-2-oxo-2H,3H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl}-5-(hydroxymethyl)oxolan-3-yl acetate

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.27781934633333344

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.741904971607296

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.630105731091279

> <JCHEM_PKA_STRONGEST_BASIC>
3.372088874329792

> <JCHEM_POLAR_SURFACE_AREA>
127.87

> <JCHEM_REFRACTIVITY>
77.2016

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitoquinone cation mesylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06329

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
RG-7795

$$$$