444378
  -OEChem-12111914153D

 52 54  0     1  0  0  0  0  0999 V2000
    4.0530    0.2659   -0.8807 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.9908   -2.2726    0.1652 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.6928   -1.7631    1.9438 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756    2.4816   -1.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    3.9682    0.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    3.3169    2.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    1.0797   -0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -1.2826   -0.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666   -2.9377   -0.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345    0.6146   -2.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    0.5374    0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098   -1.4622    0.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -2.1810    1.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -3.6652   -0.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -0.5992    1.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -3.0950    1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424   -1.8494    3.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818    0.9125   -0.9169 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4243   -1.1747   -1.5298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193    1.0104    0.1349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939   -1.0862    0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7360    0.8236    1.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167    2.2864   -0.7158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7765    2.6379    0.7635 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7182    2.5304    0.9916 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2789    2.9973   -0.3397 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6859    2.4971   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    0.3949   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   -0.0577   -1.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206   -0.9202   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077   -2.4380   -2.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556   -1.7547   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152    0.1849    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    2.9457   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    1.9933    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    1.4846    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    4.0926   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915    2.8599    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    2.8349   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    0.0345   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    3.9792    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    3.2190    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    1.9796    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153   -2.3579   -2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -3.2147   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757   -2.6988   -2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5913    0.3347    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661    1.7998    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865    1.4628   -2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938   -2.6833    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -0.5091    2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -3.5225    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  1  0  0  0  0
  5 41  1  0  0  0  0
  6 25  1  0  0  0  0
  6 42  1  0  0  0  0
  7 27  1  0  0  0  0
  9 32  2  0  0  0  0
 10 49  1  0  0  0  0
 13 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 18 23  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  2  0  0  0  0
 19 29  1  0  0  0  0
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 19 31  1  0  0  0  0
 20 28  1  0  0  0  0
 20 33  1  0  0  0  0
 20 43  1  0  0  0  0
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 21 33  2  0  0  0  0
 22 33  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 25 26  1  0  0  0  0
 25 36  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 28 30  2  0  0  0  0
 29 40  1  0  0  0  0
 30 32  1  0  0  0  0
 31 44  1  0  0  0  0
 31 45  1  0  0  0  0
 31 46  1  0  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
DB02716

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[N+]1=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
DKVRNHPCAOHRSI-KQYNXXCUSA-O

> <FORMULA>
C11H19N5O14P3

> <MOLECULAR_WEIGHT>
538.2149

> <EXACT_MASS>
538.014134877

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.43375588080061

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-8.096448772320933

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.533685531020649

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9952278545088048

> <JCHEM_PKA_STRONGEST_BASIC>
0.21841047949052378

> <JCHEM_POLAR_SURFACE_AREA>
285.79999999999995

> <JCHEM_REFRACTIVITY>
102.43249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$