49866943
  -OEChem-01012016093D

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    0.0395   -3.3131   -1.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868   -1.0735   -0.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    1.3111   -1.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4736    0.3037    1.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4914   -2.0033    1.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    4.8527    0.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3877   -0.0406   -0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    0.9674   -0.8356 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    3.0689   -0.6457 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944   -1.2540    0.8303 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993    0.2856   -0.2230 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -1.3590   -0.1193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5407   -2.5837   -0.4333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1114   -0.4092   -1.2340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8416   -1.9666   -0.9284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8228   -1.6501    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   -2.2473    1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    1.5338   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177    1.7437   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -2.5138    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    2.8023    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    3.6797    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    3.3881    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6801   -0.2986    1.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668   -0.8601   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    0.6411    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -0.9408    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -3.2679    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -0.5624   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -2.5791   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5470   -4.0648   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -3.1964    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   -1.5800    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    0.9042   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573   -3.1741    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653   -2.9400    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725    3.6444   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    3.7116    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946    2.6698    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3416   -0.3670    2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -1.4420   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0247    0.7520    2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427    1.5556    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB04691

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CN([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2OCCN2C=CN=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N4O9P/c1-9-6-19(15(22)17-13(9)21)14-12(26-5-4-18-3-2-16-8-18)11(20)10(28-14)7-27-29(23,24)25/h2-3,6,8,10-12,14,20H,4-5,7H2,1H3,(H,17,21,22)(H2,23,24,25)/t10-,11-,12-,14-/m1/s1

> <INCHI_KEY>
WIDKIMZIZVKQGR-HKUMRIAESA-N

> <FORMULA>
C15H21N4O9P

> <MOLECULAR_WEIGHT>
432.3224

> <EXACT_MASS>
432.104614802

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6515272242859271

> <JCHEM_AVERAGE_POLARIZABILITY>
38.38475239893919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-3.3531223697170236

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.053487985472354

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2254751511532747

> <JCHEM_PKA_STRONGEST_BASIC>
6.687904052491603

> <JCHEM_POLAR_SURFACE_AREA>
172.68

> <JCHEM_REFRACTIVITY>
94.4873

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$