448872
  -OEChem-01012023263D

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    3.9703   -1.5936    3.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    1.0277    2.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4969   -2.2500    1.3639 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4931   -0.2836    0.5556 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5562    0.9535   -2.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    2.1878   -2.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5790   -0.2210    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248    1.9341   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4509   -0.6696   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04097

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C(=O)C=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@]([H])(F)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23FN2O16P2/c16-8-5(3-19)32-14(12(24)10(8)22)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1

> <INCHI_KEY>
OAPPZHVTNHJVAL-JZMIEXBBSA-N

> <FORMULA>
C15H23FN2O16P2

> <MOLECULAR_WEIGHT>
568.2928

> <EXACT_MASS>
568.050683927

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0019076045280713

> <JCHEM_AVERAGE_POLARIZABILITY>
44.87272941845306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-4.105516304666667

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1763242349717475

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.732598849480052

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9865463647051342

> <JCHEM_POLAR_SURFACE_AREA>
271.30999999999995

> <JCHEM_REFRACTIVITY>
104.76369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$