Mrv0541 02231217332D          

 22 23  0  0  0  0            999 V2000
   -4.7584    4.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311    3.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033    3.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760    2.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764    2.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    1.5096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554    1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    2.2149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713    2.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    0.8196    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    2.4213    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025    1.8186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033    2.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006    1.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    2.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4042    2.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1046    2.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4315    3.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04260

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2CCCCC(F)(F)P(O)(O)=O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14F2N5O4P/c11-10(12,22(19,20)21)3-1-2-4-17-5-14-6-7(17)15-9(13)16-8(6)18/h5H,1-4H2,(H2,19,20,21)(H3,13,15,16,18)

> <INCHI_KEY>
JANQQPWTLXUSCD-UHFFFAOYSA-N

> <FORMULA>
C10H14F2N5O4P

> <MOLECULAR_WEIGHT>
337.2198

> <EXACT_MASS>
337.075146883

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5520933848391862

> <JCHEM_AVERAGE_POLARIZABILITY>
28.386340021993878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-1.464441901688015

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.211156445644021

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8403909585052003

> <JCHEM_PKA_STRONGEST_BASIC>
0.23415419148486605

> <JCHEM_POLAR_SURFACE_AREA>
142.82999999999998

> <JCHEM_REFRACTIVITY>
72.92759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04260

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01684

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-(5,5-Difluoro-5-Phosphonopentyl)Guanine

$$$$