449076
  -OEChem-01122014513D

 35 36  0     1  0  0  0  0  0999 V2000
   -3.6338   -1.4245    0.1440 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    1.2052    1.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453    4.0150   -0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -0.1471    0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231    1.3390    0.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056   -2.7883   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599   -2.2325   -0.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323   -0.7703   -0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008   -2.2324    1.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    0.2503    0.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453   -0.9266    0.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299    2.7251   -0.7617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3947    1.7960    0.2444 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9241    1.4681    0.3661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6140    2.0737   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761    0.6680   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    0.2923    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -0.9563    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -2.2278    0.0701 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6421   -2.1271    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123    2.8557   -1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360    2.3363    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    2.1948    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    1.2950   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    2.7667   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    0.0602   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    1.0947   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    4.5592   -0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -0.9481    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   -2.8683    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583   -0.9066    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -3.0396   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709   -2.6733   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573   -3.0964   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4579   -1.3342   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04280

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1[C@H](O)C=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-8,12-13H,3-4H2,(H,10,14)(H2,15,16,17)/t5-,6+,7+,8+/m0/s1

> <INCHI_KEY>
ILSIYJVILUIVPM-LXGUWJNJSA-N

> <FORMULA>
C9H15N2O8P

> <MOLECULAR_WEIGHT>
310.1978

> <EXACT_MASS>
310.056601978

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9169959113642845

> <JCHEM_AVERAGE_POLARIZABILITY>
26.878549093947363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,5R)-3-hydroxy-5-[(4R)-4-hydroxy-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.31

> <JCHEM_LOGP>
-1.9344694753333327

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2585610650906505

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.232757507440431

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403437194709253

> <JCHEM_POLAR_SURFACE_AREA>
148.79000000000002

> <JCHEM_REFRACTIVITY>
62.80350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-(3-iodobenzyl)glutathione

> <JCHEM_VEBER_RULE>
0

$$$$