464205
  -OEChem-06241812243D

 33 34  0     1  0  0  0  0  0999 V2000
   -3.1873    1.3724   -0.4069 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -0.6774    0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595    1.5438    1.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391    1.6409   -1.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748    2.2129   -0.9590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -1.5863    0.1039 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -1.1397   -1.2085 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.4501    1.4180 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830    2.0034    0.7402 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    1.4973   -1.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221   -2.0565   -0.0336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0967   -2.3287    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -0.3496    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580   -2.8388    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -0.0848   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244   -2.0292   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -0.3832   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438    1.1448   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    1.6086    1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -2.3355   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -2.0353    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -3.3920    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4306   -2.9121   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499   -3.8705    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -2.3855    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -2.9953   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016   -0.6453   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330   -0.8680   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    2.3208    2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895    0.8583   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853    2.3965   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    2.4455    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780    2.5603   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 13  2  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14126

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](CN1C=NC2=C1N=CN=C2N)OCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1

> <INCHI_KEY>
SGOIRFVFHAKUTI-ZCFIWIBFSA-N

> <FORMULA>
C9H14N5O4P

> <MOLECULAR_WEIGHT>
287.2123

> <EXACT_MASS>
287.078340473

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.540197161187024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-3.4393994481442403

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.905167029353834

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3503658045649996

> <JCHEM_PKA_STRONGEST_BASIC>
3.7449691065560664

> <JCHEM_POLAR_SURFACE_AREA>
136.38

> <JCHEM_REFRACTIVITY>
67.535

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tenofovir

> <JCHEM_VEBER_RULE>
0

$$$$