657025
  -OEChem-03192019223D

 50 51  0     1  0  0  0  0  0999 V2000
   -7.2459   -0.6630    0.5388 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -2.6547   -1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -2.6318    1.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    0.3057   -0.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435   -2.4254   -0.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6568   -0.4982    0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    2.6968   -0.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379    0.4378    0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    4.0098    0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5702    0.5313   -0.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3564   -1.9928   -0.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0871   -0.6665    1.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -0.5833    0.1814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -0.1411   -0.5405 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    1.7570    0.4056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867    3.3620   -0.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041   -1.2500    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -1.5235   -0.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6886   -1.7951   -0.1425 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9176    0.7795    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226    1.0362   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -1.2267   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -0.2781   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715   -0.5080    0.1791 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3576   -0.3210    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    2.4172   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8977   -0.7966    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969    3.1083    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941   -0.4857   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -0.6374    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -2.1954    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -0.6906   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065   -2.3374   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    0.5133   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -1.2253   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583    0.0735    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    0.5929    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -1.1390    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    1.4917    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.2822   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9111   -1.4220    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -3.4223   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    4.3390   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666    0.3452   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006   -1.4251   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674   -3.4721    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    1.1069   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4423    0.2255    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5036    0.7067   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2453   -2.3365   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 42  1  0  0  0  0
  3 19  1  0  0  0  0
  3 46  1  0  0  0  0
  4 24  1  0  0  0  0
  4 47  1  0  0  0  0
  5 22  2  0  0  0  0
  6 29  1  0  0  0  0
  7 26  2  0  0  0  0
  8 27  1  0  0  0  0
  8 48  1  0  0  0  0
  9 28  2  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 22  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 15 39  1  0  0  0  0
 16 26  1  0  0  0  0
 16 28  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 24  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 21 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  0  0  0  0
 25 29  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02290

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C2=C(N(CCCOP(O)(O)=O)C(=O)N2C[C@H](O)[C@H](O)[C@H](O)CO)C(=O)N([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7+,9-/m0/s1

> <INCHI_KEY>
KPHFGOGGKPGLTM-OOZYFLPDSA-N

> <FORMULA>
C13H21N4O11P

> <MOLECULAR_WEIGHT>
440.2998

> <EXACT_MASS>
440.094444046

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0747979923527478

> <JCHEM_AVERAGE_POLARIZABILITY>
38.888426615918185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{2,6,8-trioxo-9-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}propoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-4.431655946666666

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.690591822133382

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7637754761108921

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741788129840154

> <JCHEM_POLAR_SURFACE_AREA>
229.43

> <JCHEM_REFRACTIVITY>
101.63239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ribose

> <JCHEM_VEBER_RULE>
0

$$$$