Mrv1652301121721402D          

 20 21  0  0  1  0            999 V2000
   -0.7679    1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    1.7986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    1.5437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    0.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379   -0.3209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0530   -0.9883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5379   -1.6557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3226   -1.4008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3226   -0.5758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038   -2.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -2.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720   -0.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 11  2  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 13 18  1  6  0  0  0
 12 19  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001997

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)C1=CNC2=C1N=CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O4.ClH/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19;/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19);1H/t5-,7+,9-,10+;/m1./s1

> <INCHI_KEY>
WEIAMZKHBCLFOG-QPAIBFMUSA-N

> <FORMULA>
C11H15ClN4O4

> <MOLECULAR_WEIGHT>
302.72

> <EXACT_MASS>
302.0781827

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.72545129287723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one hydrochloride

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-2.7197868400000003

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.12302440729017

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.028134868780699

> <JCHEM_PKA_STRONGEST_BASIC>
7.937989898773319

> <JCHEM_POLAR_SURFACE_AREA>
129.97

> <JCHEM_REFRACTIVITY>
66.3724

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
forodesine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001997

> <NAME>
Forodesine hydrochloride

> <DRUG_DRUGBANK_ID>
DB06185

> <DRUG_NAME>
Forodesine

> <CAS_NUMBER>
284490-13-7

> <UNII>
6SN82Y9U73

$$$$