Mrv0541 02231217582D          

 21 23  0  0  1  0            999 V2000
    5.0171   -1.8127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    0.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    0.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221    2.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813    1.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236   -1.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.2993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7896    0.9676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2757    1.6342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0599    1.3779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7282    1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
 13  3  1  6  0  0  0
 14  4  1  6  0  0  0
  5 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7 20  2  0  0  0  0
 12  8  1  1  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04860

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)C2=C(N1)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)S2

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O6S/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)/t2-,3-,4-,8-/m1/s1

> <INCHI_KEY>
TZYVRXZQAWPIAB-FCLHUMLKSA-N

> <FORMULA>
C10H12N4O6S

> <MOLECULAR_WEIGHT>
316.29

> <EXACT_MASS>
316.047754826

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00012453029015212992

> <JCHEM_AVERAGE_POLARIZABILITY>
28.32708125136948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H,3H,4H,7H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-2.5647296686666663

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.706851821487739

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.814010750136982

> <JCHEM_PKA_STRONGEST_BASIC>
3.153668781390372

> <JCHEM_POLAR_SURFACE_AREA>
157.71

> <JCHEM_REFRACTIVITY>
78.69760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04860

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Isatoribine

> <SYNONYMS>
7-Deaza-7-thia-8-oxoguanosine; 7-Thia-8-oxoguanosine; 7-TOG; Isatoribine

> <INTERNATIONAL_BRANDS>
Immusine

> <SALTS>
Isatoribine monohydrate

$$$$