Mrv1909 12091921022D          

 36 39  0  0  0  0            999 V2000
    2.5015   -0.5502    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.5018    2.3030    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    3.7002    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -0.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189   -1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212    0.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553    1.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698   -0.0664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -1.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    2.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832    2.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -4.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892    4.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544    4.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    3.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -1.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -3.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -1.8373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122   -3.0748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -1.8373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -0.9606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2400   -0.1356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4535   -1.2142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4559    0.1207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2022    0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -2.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -3.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    0.5244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -1.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -2.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -1.3257    0.0000 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  1  1  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  6  0  0  0
  2 12  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 26  1  0  0  0  0
 13 30  2  0  0  0  0
 24 17  1  6  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 27  1  0  0  0  0
 19 31  1  0  0  0  0
 19 34  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 31  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  6  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
 25 26  1  6  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02836

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(=O)C2=C(N1[H])N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@]2([H])O[P@](O)(=O)O[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O13P3/c11-10-13-7-4(8(16)14-10)12-2-15(7)9-6-5(26-31(22,23)27-6)3(25-9)1-24-30(20,21)28-29(17,18)19/h2-3,5-6,9H,1H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,16)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
NGYWTCOGOZELRS-UUOKFMHZSA-N

> <FORMULA>
C10H14N5O13P3

> <MOLECULAR_WEIGHT>
505.1651

> <EXACT_MASS>
504.980095095

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.214233569366705

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(3aR,4R,6R,6aR)-6-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-2-hydroxy-2-oxo-tetrahydro-2H-2lambda5-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-2.6556725197780553

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.7367988089200734

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.2034041916512104

> <JCHEM_PKA_STRONGEST_BASIC>
1.9995202378366985

> <JCHEM_POLAR_SURFACE_AREA>
263.5799999999999

> <JCHEM_REFRACTIVITY>
93.0274

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02836

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01643

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine 5'-diphosphate 2':3'-cyclic monophosphate

$$$$