65355
  -OEChem-02102015293D

 43 44  0     1  0  0  0  0  0999 V2000
   -2.9964   -1.8633   -0.6930 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1569    1.0757   -0.7373 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7368    2.2275    1.5779 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -2.7022   -0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -2.8018   -0.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -0.3569   -0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268   -0.7645    0.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9215   -1.9446   -2.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.9062   -1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393   -2.2071   -0.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    2.1256    0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241    1.1085    0.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298    1.3477   -2.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1069    2.5690    2.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    3.6211    1.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867    1.0315    2.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -0.5887    0.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661    1.0615   -0.5382 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884   -1.8122    0.8808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5256   -2.9902    0.4054 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4858   -1.5581    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -2.2292    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -2.5730   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    0.1683   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751   -0.1481    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    1.3253   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    1.8513   -1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943    2.1208   -1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722   -2.3125    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498   -4.0646    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -0.9363    2.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -2.2284    2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -3.1912   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528   -1.5448   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -0.1817   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    1.3959   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764    3.0753   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    1.5875   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    2.3241   -2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019   -2.7267   -2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3028    0.6094   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    2.6026    3.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    3.8681    2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 23  1  0  0  0  0
  7 25  2  0  0  0  0
  8 40  1  0  0  0  0
  9 27  2  0  0  0  0
 12 41  1  0  0  0  0
 14 42  1  0  0  0  0
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 17 19  1  0  0  0  0
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 23 34  1  0  0  0  0
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 28 37  1  0  0  0  0
 28 38  1  0  0  0  0
 28 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02887

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1

> <INCHI_KEY>
ODSQODTUNULBHF-JGVFFNPUSA-N

> <FORMULA>
C10H15N2O13P3

> <MOLECULAR_WEIGHT>
464.153

> <EXACT_MASS>
463.978698112

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4330499566623707

> <JCHEM_AVERAGE_POLARIZABILITY>
34.888519547049825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
-1.1989690843333325

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.530700505288598

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8951445744759324

> <JCHEM_PKA_STRONGEST_BASIC>
-4.223924365429888

> <JCHEM_POLAR_SURFACE_AREA>
218.46

> <JCHEM_REFRACTIVITY>
87.935

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nadph

> <JCHEM_VEBER_RULE>
0

$$$$