Mrv0541 05031423532D          

 19 20  0  0  1  0            999 V2000
    1.9239    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    3.7884    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
   -1.5305    3.0038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8631    2.5189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1956    3.0038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2564    4.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.7489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810    4.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151    2.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631    1.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    3.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971    3.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    3.3525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982    2.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666    2.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  1  0  0  0
  5  1  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
  8 11  1  1  0  0  0
 12  2  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  1  6  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
  4 16  1  6  0  0  0
  6 17  1  1  0  0  0
  7 18  1  1  0  0  0
  8 19  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04568

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=NC=C2N)[C@]([H])(O)[C@]1([H])O

> <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-/m1/s1

> <INCHI_KEY>
NKYAAYKKNSYIIW-XVFCMESISA-N

> <FORMULA>
C8H13N3O4

> <MOLECULAR_WEIGHT>
215.2065

> <EXACT_MASS>
215.090605919

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8901294830167237

> <JCHEM_AVERAGE_POLARIZABILITY>
20.256717345138263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.891448544566309

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454636222858007

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04568

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00477

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Aminoimidazole Ribonucleoside

$$$$