Mrv1572003301603142D          

 33 35  0  0  0  0            999 V2000
    2.3651    2.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    1.5196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1630   -1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872    1.2646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9872    0.4396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4485   -2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630   -0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    1.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    0.1847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7341   -0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -2.9173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    1.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -1.9347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   -0.7778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   -1.6798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -0.4423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476   -0.5998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   -0.4423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997    2.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546    1.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546   -0.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242    1.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    0.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    0.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859    2.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7223    0.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581   -0.3751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    0.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  1  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  1  1  4  0  0  0
 17 13  2  0  0  0  0
 18  5  2  0  0  0  0
 18  8  1  0  0  0  0
 19  2  2  0  0  0  0
 20 11  1  0  0  0  0
 20 15  2  0  0  0  0
 21 12  2  0  0  0  0
 21 15  1  0  0  0  0
 22  5  1  0  0  0  0
 22 12  1  0  0  0  0
 14 22  1  1  0  0  0
 23  3  1  0  0  0  0
 23 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24  4  1  0  0  0  0
  9 25  1  6  0  0  0
 10 26  1  6  0  0  0
 27 13  1  0  0  0  0
 28  7  1  0  0  0  0
 28 14  1  0  0  0  0
  7 30  1  6  0  0  0
  9 31  1  1  0  0  0
 10 32  1  1  0  0  0
 14 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001790

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H][C@]1(CO)O[C@@]([H])(N2C=NC3=C(N)N=C(N=C23)N2C=C(C=N2)C(O)=NC)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N8O5.H2O/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14;/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21);1H2/t7-,9-,10-,14-;/m1./s1

> <INCHI_KEY>
CDQVVPUXSPZONN-WPPLYIOHSA-N

> <FORMULA>
C15H20N8O6

> <MOLECULAR_WEIGHT>
408.375

> <EXACT_MASS>
408.150580396

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.61747374685106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}-N-methyl-1H-pyrazole-4-carboximidic acid hydrate

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-1.4324388563333335

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.45723125621937

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.761371326056547

> <JCHEM_PKA_STRONGEST_BASIC>
4.694571111444363

> <JCHEM_POLAR_SURFACE_AREA>
189.95

> <JCHEM_REFRACTIVITY>
96.00009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lexiscan hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001790

> <NAME>
Regadenoson monohydrate

> <DRUG_DRUGBANK_ID>
DB06213

> <DRUG_NAME>
Regadenoson

> <CAS_NUMBER>
875148-45-1

> <UNII>
2XLN4Y044H

$$$$