9871558
  -OEChem-04122114013D

 28 29  0     1  0  0  0  0  0999 V2000
    0.3792   -1.9860   -1.0950 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066   -2.2714    0.3262 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    0.5816    1.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -0.8129   -1.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198    2.7240    1.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380   -1.9652    1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473    1.2540   -0.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269   -0.1217    0.4152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859   -0.3613    0.2564 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -0.2829   -0.9367 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2018   -1.3457   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706   -0.5740    0.8330 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4188    0.5795    0.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7703    2.0046   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -0.8958    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534    1.0758   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    1.5722   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618    0.8253   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    0.2610   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856   -1.1672    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553    0.1384    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    2.5308   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    2.0253   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -1.3492   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    1.6412   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    2.6961    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -0.9009    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1769    2.5091   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  2  0  0  0  0
  7 18  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03348

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)C(F)(F)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)/t4-,6-,7-/m1/s1

> <INCHI_KEY>
FIRDBEQIJQERSE-QPPQHZFASA-N

> <FORMULA>
C9H10F2N2O5

> <MOLECULAR_WEIGHT>
264.185

> <EXACT_MASS>
264.055777756

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0013281823817046328

> <JCHEM_AVERAGE_POLARIZABILITY>
21.239530260981198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-1.0842644853333332

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.544200323046436

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.88585426391605

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983187674470142

> <JCHEM_POLAR_SURFACE_AREA>
99.10000000000001

> <JCHEM_REFRACTIVITY>
51.2711

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethoxy-6-(piperazin-1-ylmethyl)phenyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$