Mrv0541 06301311382D          

 18 19  0  0  0  0            999 V2000
   -1.5056    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209    0.5122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2564    3.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    0.0273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6139    0.5122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2564    4.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    1.2968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9709    4.4713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    2.7489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -0.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -0.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    0.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    4.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    3.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    1.2968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  2  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
  9 12  1  1  0  0  0
 13  1  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  6  0  0  0
 16  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  3  1  0  0  0  0
 18  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12617

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=C(O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
HZQDCMWJEBCWBR-UUOKFMHZSA-N

> <FORMULA>
C9H13N3O6

> <MOLECULAR_WEIGHT>
259.216

> <EXACT_MASS>
259.080435163

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02019612401381102

> <JCHEM_AVERAGE_POLARIZABILITY>
23.534960033292897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxy-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
-2.31

> <JCHEM_LOGP>
-2.0329590416666665

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.455661924255354

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.684673915638887

> <JCHEM_PKA_STRONGEST_BASIC>
2.771530121505014

> <JCHEM_POLAR_SURFACE_AREA>
151.05999999999997

> <JCHEM_REFRACTIVITY>
55.5497

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12617

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Mizoribine

> <SYNONYMS>
BREDININ; Mizoribine

$$$$