Mrv1902 03111921012D          

 37 39  0  0  0  0            999 V2000
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   -5.9292   -0.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2147    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002    1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5002   -0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713    1.4531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424    1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    0.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    0.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -1.0218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148    1.5926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504    2.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708    2.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470    0.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540    0.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159   -0.4911    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444   -1.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229   -0.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5888   -0.3926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103   -1.0280    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534    0.5858    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874    0.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    2.1847    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505    1.2062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    1.5492    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 23 24  1  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
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 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06368

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(SC2=C3N=CN(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)C3=NC(N)=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20F6N5O5PS/c1-32-12-2-4-13(5-3-12)37-16-14-15(28-17(26)29-16)30(10-27-14)6-7-33-11-36(31,34-8-18(20,21)22)35-9-19(23,24)25/h2-5,10H,6-9,11H2,1H3,(H2,26,28,29)

> <INCHI_KEY>
VDBGPMJFHCJMOL-UHFFFAOYSA-N

> <FORMULA>
C19H20F6N5O5PS

> <MOLECULAR_WEIGHT>
575.42

> <EXACT_MASS>
575.082695914

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.56486620873085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2,2,2-trifluoroethyl) [(2-{2-amino-6-[(4-methoxyphenyl)sulfanyl]-9H-purin-9-yl}ethoxy)methyl]phosphonate

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
4.242963284

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.401522102250283

> <JCHEM_PKA_STRONGEST_BASIC>
4.261480000711845

> <JCHEM_POLAR_SURFACE_AREA>
123.61000000000001

> <JCHEM_REFRACTIVITY>
122.07430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,7-dihydroxy-11a-methyl-2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06368

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Alamifovir

> <SYNONYMS>
Alamifovir

$$$$