11587892
  -OEChem-05082116233D

 36 38  0     1  0  0  0  0  0999 V2000
    1.4697    2.7460    1.3124 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558    1.0425   -1.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -2.1025    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555    2.6642   -0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177    2.6463    0.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -3.0433    1.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501    0.9452   -0.1158 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -0.5144   -0.7575 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993    0.1019    0.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -1.8060   -1.2807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -0.8593    0.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7307    0.1668   -0.8191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7896   -0.9403   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422    0.4912   -0.9789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6698    1.3497    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178    0.5670   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349    2.1043    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    1.4383    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -3.1176    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    1.1695    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348   -0.6831   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -4.3663    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -0.5058    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -0.3020   -1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754   -1.6048   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649   -1.3125    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6630    0.5299   -1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    1.3920    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6562    0.9562    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793    3.0100   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    1.7997    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -4.1963    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -4.6662   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702   -5.1712    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841   -1.9770   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -2.4244   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  2  0  0  0  0
  8 21  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 21  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  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
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06329

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$