100299
  -OEChem-10051722573D

 34 37  0     1  0  0  0  0  0999 V2000
   -2.4251   -3.4904   -0.1342 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    0.7815   -0.5382 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.5658   -0.6667    1.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681   -0.4317   -0.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    0.9772    1.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868   -2.8165   -0.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    2.1039   -1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939    0.5777   -0.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -1.0518    0.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333   -1.0383   -0.3447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865    1.3385    0.4256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068    2.6129   -0.0752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0742    1.5628   -0.6676 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -0.4149   -0.4020 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8962   -0.4203    1.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9088   -1.6265   -0.6314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0442   -1.5480    0.5766 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5108    0.8760    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506    0.2630    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853   -1.7933   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881    0.2492   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182    1.4831   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    2.4724    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    0.4724   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -1.2397    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139   -1.6261   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -2.5166    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    1.7508    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    0.8862    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800   -2.9436    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    2.3389   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652    3.3970    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6074    0.7212   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5098    2.4711   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 22  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  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 18  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 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13046

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C2N=C(Cl)N([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11ClN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
CLLFEJLEDNXZNR-UUOKFMHZSA-N

> <FORMULA>
C10H11ClN5O6P

> <MOLECULAR_WEIGHT>
363.65

> <EXACT_MASS>
363.0135478

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
30.541546754577908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,6R,7R,7aS)-6-(6-amino-8-chloro-9H-purin-9-yl)-2,7-dihydroxy-hexahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-2-one

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-1.559304970954683

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.5863153382567

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7790862830448209

> <JCHEM_PKA_STRONGEST_BASIC>
2.7677094626307515

> <JCHEM_POLAR_SURFACE_AREA>
154.84

> <JCHEM_REFRACTIVITY>
75.3154

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,6R,7R,7aS)-6-(6-amino-8-chloropurin-9-yl)-2,7-dihydroxy-tetrahydro-4H-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$