Mrv1909 12161923312D          

 21 23  0  0  0  0            999 V2000
    0.0217    0.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -0.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602    1.7453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -0.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -1.9289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -1.6775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    0.1829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2906    0.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2920    1.2616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5077    1.5179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7307   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -2.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458    0.0714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
 11  2  1  1  0  0  0
 12  3  1  1  0  0  0
  4 16  1  0  0  0  0
  5 18  2  0  0  0  0
 10  6  1  6  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02472

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=CN2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2,4,6-7,10,13,15-17H,1,3H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
ZWTNXGIZBOQCAJ-KQYNXXCUSA-N

> <FORMULA>
C10H14N4O5

> <MOLECULAR_WEIGHT>
270.242

> <EXACT_MASS>
270.096419578

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4170602576917035e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
25.391832387617477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7,8,9-tetrahydro-3H-purin-6-one

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-2.88083307

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.694422788453974

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.602511127856737

> <JCHEM_PKA_STRONGEST_BASIC>
1.5100606704221784

> <JCHEM_POLAR_SURFACE_AREA>
126.65

> <JCHEM_REFRACTIVITY>
70.6041

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hcl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02472

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01774

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,8-dihydroinosine

> <SYNONYMS>
6-hydroxy-7,8-dihydro purine nucleoside

$$$$