Mrv1902 04011916302D          

 22 25  0  0  0  0            999 V2000
   -2.2508    1.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    1.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    0.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    0.0606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2672   -0.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176   -1.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0023   -1.0192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0023   -0.1942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6697    0.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -1.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461   -2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -2.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508   -2.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -2.3782    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -3.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    0.8454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476    1.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    2.1802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    3.1628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4 19  1  0  0  0  0
  5  1  1  0  0  0  0
  3  5  2  0  0  0  0
 22  5  1  0  0  0  0
  6  2  1  0  0  0  0
  4  6  2  0  0  0  0
  7 19  1  1  0  0  0
  8  7  1  0  0  0  0
  7 11  1  0  0  0  0
  9  8  1  0  0  0  0
  9 14  1  1  0  0  0
  9 10  1  0  0  0  0
 10 13  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 17  1  0  0  0  0
 15 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02527

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
IVOMOUWHDPKRLL-KQYNXXCUSA-N

> <FORMULA>
C10H12N5O6P

> <MOLECULAR_WEIGHT>
329.2059

> <EXACT_MASS>
329.052519653

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.42295790219419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-2,7-dihydroxy-hexahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-2-one

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-3.40173820516238

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.588619397105761

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8298860319777162

> <JCHEM_PKA_STRONGEST_BASIC>
3.942152409895532

> <JCHEM_POLAR_SURFACE_AREA>
154.84

> <JCHEM_REFRACTIVITY>
70.2895

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenspiride hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02527

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00959

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclic adenosine monophosphate

> <SYNONYMS>
3',5'-cyclic AMP; Adenosine 3',5'-cyclic monophosphate; Adenosine 3',5'-cyclic phosphate; Adenosine 3',5'-phosphate; AMPC; cAMP; Cyclic adenylic acid; Cyclic AMP

$$$$