Mrv0541 02231216532D          

 28 30  0  0  1  0            999 V2000
   -7.2751    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5606    2.1957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5606    3.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8461    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8461    0.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1317    2.1957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172    1.7832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    1.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047    2.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027    1.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    1.3707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5201    1.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    1.0931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3806    0.3787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0450   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    0.5502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8007   -0.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    1.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581    0.9018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    2.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 14 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03376

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6-,8-,9+,13+/m0/s1

> <INCHI_KEY>
InChIKey=CWWYMWDIYBJVLP-KOMLLWLHSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
38.20999325163774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
417.106666687

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19N7O7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-1-[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]propan-1-one

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-3.9150244169233877

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MASS>
417.398

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.461934293368277

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7487425816679845

> <JCHEM_PKA_STRONGEST_BASIC>
6.761813629456371

> <JCHEM_POLAR_SURFACE_AREA>
217.79999999999998

> <JCHEM_REFRACTIVITY>
92.1423

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-1-({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)propan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03376

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
'5'-O-(N-(L-Alanyl)-Sulfamoyl)Adenosine

$$$$