Mrv0541 02231217462D          

 15 16  0  0  1  0            999 V2000
    1.2564   -0.1802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -1.2352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8631   -1.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -1.2352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3151   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867   -2.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   -0.4506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7605    0.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -0.4506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0343    0.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04568

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CN=CN1[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2/t4-,6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=NKYAAYKKNSYIIW-ZAKLUEHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.188588562736932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
215.090605919

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H13N3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-2-(5-amino-1H-imidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-2.444810294

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MASS>
215.2065

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.891448544566309

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454636222858003

> <JCHEM_PKA_STRONGEST_BASIC>
7.908584977736245

> <JCHEM_POLAR_SURFACE_AREA>
113.76

> <JCHEM_REFRACTIVITY>
49.562799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04568

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Aminoimidazole Ribonucleoside

$$$$