Mrv0541 02231218152D          

 28 31  0  0  1  0            999 V2000
    8.0006    0.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067    1.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9642    2.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4234    1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    2.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9592   -0.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9592   -1.6849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -0.1959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -1.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   -0.1959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -2.6711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -0.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    1.6361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7317    1.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2155    0.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2178    1.7621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0021    1.5059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6703    1.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4407   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
 14  2  1  6  0  0  0
 16  3  1  6  0  0  0
  4 18  1  0  0  0  0
  5 27  2  0  0  0  0
 15  6  1  1  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  1  0  0  0  0
  8 19  1  0  0  0  0
  8 23  2  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 22  1  0  0  0  0
 12 26  2  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06213

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=CN(N=C1)C1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N8O5/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)/t7-,9-,10-,14-/m1/s1

> <INCHI_KEY>
LZPZPHGJDAGEJZ-AKAIJSEGSA-N

> <FORMULA>
C15H18N8O5

> <MOLECULAR_WEIGHT>
390.354

> <EXACT_MASS>
390.140015726

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.312389001845979e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
38.24606230479475

> <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-carboxamide

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-2.2520429833333333

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.06680680683318

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.348753543717248

> <JCHEM_PKA_STRONGEST_BASIC>
1.5424289408919785

> <JCHEM_POLAR_SURFACE_AREA>
186.46000000000006

> <JCHEM_REFRACTIVITY>
95.4784

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06213

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Regadenoson

> <SYNONYMS>
Regadenoson; Regadenoson anhydrous

> <PRODUCTS>
Lexiscan; Lexiscan(r) (regadenoson); Rapiscan; Regadenoson

> <SALTS>
Regadenoson monohydrate

$$$$