Mrv1909 12171900252D          

 18 20  0  0  0  0            999 V2000
   -1.5618    1.7589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339    0.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061    1.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339    2.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824    2.0319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824    0.6672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3495   -0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824   -0.3336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0152   -0.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3184   -2.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -3.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618   -2.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339    3.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
 18  6  2  0  0  0  0
  7  5  1  0  0  0  0
  4  5  2  0  0  0  0
  9  4  1  0  0  0  0
 12  9  1  1  0  0  0
  8  9  1  0  0  0  0
  7  8  2  0  0  0  0
 11 10  1  0  0  0  0
 14 10  1  0  0  0  0
 10 17  1  6  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02380

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
VGONTNSXDCQUGY-RRKCRQDMSA-N

> <FORMULA>
C10H12N4O4

> <MOLECULAR_WEIGHT>
252.23

> <EXACT_MASS>
252.085854882

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0823366917284757e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
23.69386736747174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-ol

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-0.6649651763333334

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.889081575303972

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.675326207832725

> <JCHEM_PKA_STRONGEST_BASIC>
0.6789789255117281

> <JCHEM_POLAR_SURFACE_AREA>
113.52

> <JCHEM_REFRACTIVITY>
58.96539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hcl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02380

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00134

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deoxyinosine

> <SYNONYMS>
2'-deoxyinosine; 9-(2-deoxy-β-D-erythro-pentofuranosyl)-9H-purin-6-ol; Deoxyinosine

$$$$