64968
  -OEChem-02132010573D

 46 47  0     1  0  0  0  0  0999 V2000
    2.4841   -1.4785   -1.5787 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.8686    0.6031   -0.0247 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.1047    1.6316    2.1048 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -1.3752    1.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -4.0778    1.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182   -1.8031   -0.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213    0.5014    1.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344   -0.7986   -0.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586   -2.9275   -2.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408   -0.6625   -2.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    3.6475   -1.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    0.5387    1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    1.7006   -1.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227    0.8810    0.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916    2.7770    1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936    0.9193    2.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092    2.1135    3.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724    0.0841    0.1811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068    2.0619   -0.2506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -3.4479    0.3506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5802   -2.6892    0.5727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8590   -2.3528   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587   -1.1810    0.8209 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2360   -2.5264   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    0.5467   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292    0.8490    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    1.7076   -1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    2.5705   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    2.1869   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -4.2260   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -3.1391    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023   -2.5906    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -2.1348   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383   -1.1842    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125   -2.0133   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -3.5131   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -4.5003    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407   -0.0674   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313    2.6301   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660    2.3066   -3.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    1.4886   -2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414    3.1518   -1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -3.4822   -2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    1.9850   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604    3.6080    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    1.3644    3.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  1  0  0  0  0
  5 37  1  0  0  0  0
  6 24  1  0  0  0  0
  7 26  2  0  0  0  0
  9 43  1  0  0  0  0
 11 28  2  0  0  0  0
 13 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  0  0  0  0
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 19 26  1  0  0  0  0
 19 28  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 27  2  0  0  0  0
 25 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02452

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
NHVNXKFIZYSCEB-XLPZGREQSA-N

> <FORMULA>
C10H17N2O14P3

> <MOLECULAR_WEIGHT>
482.1683

> <EXACT_MASS>
481.989262798

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4330246894136947

> <JCHEM_AVERAGE_POLARIZABILITY>
36.59837789743729

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-2.086216578666666

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.5314813591657925

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952835615680884

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403442590965805

> <JCHEM_POLAR_SURFACE_AREA>
238.68999999999994

> <JCHEM_REFRACTIVITY>
88.03069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-4-thiomethylbutyric acid

> <JCHEM_VEBER_RULE>
0

$$$$