119182
  -OEChem-10051719193D

 31 33  0     1  0  0  0  0  0999 V2000
    1.7310    3.3761    0.3727 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -0.5472    1.8143 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054    0.0696   -1.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3423   -1.2614   -0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584    2.8248   -0.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -1.3110   -0.3602 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -2.2896   -0.3110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    1.0011   -0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656    1.2096    0.2204 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346   -0.6757    0.1076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652   -1.1734   -0.4649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3547   -0.4102    0.5562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1086   -1.2065    0.8606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8801    0.6164   -0.4694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4930    1.9471    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -0.3093   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -2.4816   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -0.9363   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421   -0.1250    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968    1.6827    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -1.9712   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929    0.0596    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877   -2.2263    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206    0.7796   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    1.8441    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505    2.4057    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -3.4373   -0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757   -1.9282    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940    2.4102   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695   -1.6711   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271   -0.0650    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 19  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00631

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N)N=C(Cl)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1

> <INCHI_KEY>
WDDPHFBMKLOVOX-AYQXTPAHSA-N

> <FORMULA>
C10H11ClFN5O3

> <MOLECULAR_WEIGHT>
303.677

> <EXACT_MASS>
303.053445155

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3179602359666431e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
26.923972392457745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
-0.2913217523333334

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.689345889482803

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.709449446040374

> <JCHEM_PKA_STRONGEST_BASIC>
2.1965616168985096

> <JCHEM_POLAR_SURFACE_AREA>
119.30999999999999

> <JCHEM_REFRACTIVITY>
67.00210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$