9946267
  -OEChem-01051815253D

 35 37  0     1  0  0  0  0  0999 V2000
    4.5066    1.5946   -0.0893 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -0.7594    1.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829   -2.9455   -1.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -3.7462    0.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263    0.4248    0.5024 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    2.3880    1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5797    2.7282   -0.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6677    0.9450   -0.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127    2.5130   -0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -0.0839    0.1681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184    2.0082   -0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998   -1.0226    0.5027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010    0.5435    0.1778 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -1.9910   -0.8321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1960   -1.2209    0.4198 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5072   -2.6178   -0.4030 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1329   -1.5145    0.4445 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0028   -0.5643   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307   -0.0487    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904    1.1925   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119    1.2267   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189    1.5906   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6268   -0.6404    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -1.3161   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -1.8556    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217   -2.9568   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -1.9127    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -0.0626   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276   -1.1108   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817   -3.5679   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -4.0947    0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    1.4692   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321   -1.9742    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3126   -1.4680    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899    2.6273    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  2  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 19  1  0  0  0  0
 12 23  1  0  0  0  0
 12 33  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05973

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IGYLPKLXFDOQGM-KQYNXXCUSA-N/SDF?record_type=3d

> <SMILES>
O[C@@H]1[C@@H](COS(O)(=O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O8S/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
IGYLPKLXFDOQGM-KQYNXXCUSA-N

> <FORMULA>
C10H12N4O8S

> <MOLECULAR_WEIGHT>
348.29

> <EXACT_MASS>
348.037584536

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.98110914088169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}sulfonic acid

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-4.5251678328738425

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.933801105548344

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.217770259026385

> <JCHEM_PKA_STRONGEST_BASIC>
0.5847303785967122

> <JCHEM_POLAR_SURFACE_AREA>
172.56999999999996

> <JCHEM_REFRACTIVITY>
71.32360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$