448999
  -OEChem-10101305032D

 36 37  0     0  0  0  0  0  0999 V2000
    9.2809    2.9704    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.9208    1.7092    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0197    2.3306    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5916    3.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314    2.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3304    3.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -1.2441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -2.8535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6811    0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6596    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9702    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605    1.4828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0672    0.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910   -0.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9842   -0.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6801    0.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2734    0.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713    0.3261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -2.0488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6929    3.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1982    4.0488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 34  1  0  0  0  0
  5 33  1  0  0  0  0
  7 21  2  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 32  1  0  0  0  0
 10 19  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 22  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
448999

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuYIAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHwgQCCAACAjBlhQFsBfMEBCoQQdxdICAgC0XEKABUAGoVECASApAyCAUAIAIAALAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-(2-amino-6-oxo-3H-purin-9-yl)-1,1-difluoro-pentyl]phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[5-(2-amino-6-oxo-3H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME>
[5-(2-amino-6-oxo-3H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-1,1-bis(fluoranyl)pentyl]phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-(2-amino-6-keto-3H-purin-9-yl)-1,1-difluoro-pentyl]phosphonic acid

> <PUBCHEM_IUPAC_INCHI>
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)

> <PUBCHEM_IUPAC_INCHIKEY>
JANQQPWTLXUSCD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.8

> <PUBCHEM_EXACT_MASS>
337.075147

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14F2N5O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
337.219828

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1CCCCC(F)(F)P(=O)(O)O)NC(=NC2=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1CCCCC(F)(F)P(=O)(O)O)NC(=NC2=O)N

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.075147

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  19  8
10  20  8
11  21  8
11  22  8
18  20  8
20  21  8
8  18  8
8  19  8
9  18  8
9  22  8

$$$$