446658
  -OEChem-11261910043D

 36 38  0     1  0  0  0  0  0999 V2000
   -1.8748   -0.4631    1.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314    2.2283   -1.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368    0.7983    0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064   -3.2092    0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    2.2256    0.5562 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    2.1982    0.4268 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -1.1736   -0.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -1.0043   -0.2697 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6218    0.9780   -0.0481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    0.8419    0.5077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3137    0.9014   -0.8308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5419    0.0509   -0.5676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9958   -1.0414    0.3460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0979    1.0183    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -2.2611   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    0.1534    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    0.9102    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    0.3142   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866   -1.6717   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688   -1.7941   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    1.5854    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143    0.4465   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072   -0.3319   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238   -1.3464    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866   -2.0050   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -2.7206   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959    2.7174   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    3.1172    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7751    1.5558   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -3.9771   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -2.7395   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -1.7148    0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -2.8471   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -1.4031   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    0.4845   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473    1.9742    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  1  0  0  0  0
  7 19  2  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
DB03986

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UHYKIYIKTWEXSX-LFAOKBQASA-O/SDF?record_type=3d

> <SMILES>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H]1O)C1=C2N=C[N+](C)=C(N)C2=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H2,12,14,15)/p+1/t4-,8-,9-,10+/m1/s1

> <INCHI_KEY>
UHYKIYIKTWEXSX-LFAOKBQASA-O

> <FORMULA>
C11H16N5O4

> <MOLECULAR_WEIGHT>
282.2758

> <EXACT_MASS>
282.120229025

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.149388294463286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-amino-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-6-ium

> <ALOGPS_LOGP>
-3.06

> <JCHEM_LOGP>
-7.267407491138412

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.800888719892486

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.866493224248105

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9580012915045929

> <JCHEM_POLAR_SURFACE_AREA>
141.39000000000001

> <JCHEM_REFRACTIVITY>
68.63309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-homoarginine

> <JCHEM_VEBER_RULE>
0

$$$$