Mrv1572004021602522D          

 26 27  0  0  0  0            999 V2000
   -3.4960   -1.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -1.4382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0440   -1.6932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5591   -1.0257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0044    1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -0.3583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4244    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    0.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    0.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    1.5062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890    0.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -2.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   -2.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   -1.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    2.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990    1.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -0.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890    1.7611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960   -0.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -2.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -1.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -0.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
  8 14  1  1  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
  3 16  1  6  0  0  0
  4 17  1  6  0  0  0
 18  7  1  0  0  0  0
 19 10  2  0  0  0  0
 20  2  1  0  0  0  0
 20  8  1  0  0  0  0
 21  5  1  0  0  0  0
 21 10  1  0  0  0  0
  2 23  1  6  0  0  0
  3 24  1  1  0  0  0
  4 25  1  1  0  0  0
  8 26  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001812

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H][C@]1(CO)O[C@@]([H])(N2C(=O)SC3=C2NC(=N)N=C3O)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O6S.H2O/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8;/h2-4,8,15-17H,1H2,(H3,11,12,13,18);1H2/t2-,3-,4-,8-;/m1./s1

> <INCHI_KEY>
BZWQQOVSUSJJJO-QAGDRQIHSA-N

> <FORMULA>
C10H14N4O7S

> <MOLECULAR_WEIGHT>
334.3

> <EXACT_MASS>
334.058319981

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.072231662120288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-hydroxy-5-imino-2H,3H,4H,5H-[1,3]thiazolo[4,5-d]pyrimidin-2-one hydrate

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-1.7359922083333332

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.550122131894064

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.887654974196581

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9027853776055216

> <JCHEM_POLAR_SURFACE_AREA>
158.7

> <JCHEM_REFRACTIVITY>
89.71209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-hydroxy-5-imino-4H-[1,3]thiazolo[4,5-d]pyrimidin-2-one hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001812

> <NAME>
Isatoribine monohydrate

> <DRUG_DRUGBANK_ID>
DB04860

> <DRUG_NAME>
Isatoribine

> <CAS_NUMBER>
198832-38-1

> <UNII>
85141ONN7O

$$$$