Mrv0541 02231217362D          

 19 21  0  0  1  0            999 V2000
    3.6321    0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675   -0.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706    1.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    2.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.8446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.1724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    0.1932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1158   -0.0604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9024    1.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1182    1.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8646    2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  1  0  0  0
 12  3  1  1  0  0  0
  4 14  1  0  0  0  0
  5 18  2  0  0  0  0
 11  6  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04335

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
UGQMRVRMYYASKQ-KQYNXXCUSA-N

> <FORMULA>
C10H12N4O5

> <MOLECULAR_WEIGHT>
268.2261

> <EXACT_MASS>
268.080769514

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.72911788917317e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
24.603674083841288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-1.9609272363333337

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.469048188699862

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.927351735778977

> <JCHEM_PKA_STRONGEST_BASIC>
2.737115874304895

> <JCHEM_POLAR_SURFACE_AREA>
129.20000000000002

> <JCHEM_REFRACTIVITY>
60.898399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04335

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02378

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Inosine

> <SYNONYMS>
9-β-D-ribofuranosyl-9H-purin-6-ol; 9-β-D-ribofuranosylhypoxanthine; beta-Inosine; hypoxanthine D-riboside; Hypoxanthosine; INO; Inosin; Inosina; Inosine; Inosinum

> <PRODUCTS>
Rejuvesol

> <INTERNATIONAL_BRANDS>
Catacol; Inotin; Lumiclar

$$$$