25267372
  -OEChem-07132010343D

 32 33  0     1  0  0  0  0  0999 V2000
    0.4132   -2.0149   -1.0640 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   -2.2559    0.3808 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620    0.6044    1.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681   -0.8235   -1.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816    2.7635    1.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    1.2657   -0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434   -1.9288    1.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289   -0.1342    0.3960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -0.4335    0.1641 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -0.5649    0.8371 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2195   -1.3498   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -0.2922   -0.9205 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4113    0.5970    0.2487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8649    1.0412   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    1.7243   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527    2.0180   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808    0.6871   -0.7448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9657   -0.9034    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788   -1.1445    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    0.2405   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    0.1731    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498    0.7078   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    1.7908   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964    2.1711    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609    2.5451   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109    2.5160   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    2.0304   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    0.2933   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013   -0.9769    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -1.4768   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031    3.6643    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298    2.0034   -1.2317 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 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  6 17  1  0  0  0  0
  6 32  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03186

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@@H](N2CC[C@H](O)NC2=O)C(F)(F)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h4-7,14-16H,1-3H2,(H,12,17)/t4-,5+,6-,7-/m1/s1

> <INCHI_KEY>
VUDZSIYXZUYWSC-XZBKPIIZSA-N

> <FORMULA>
C9H14F2N2O5

> <MOLECULAR_WEIGHT>
268.217

> <EXACT_MASS>
268.087077885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0015360506313166218

> <JCHEM_AVERAGE_POLARIZABILITY>
22.695008780565168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-1.4109009796666667

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.69037280910183

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.000571990556669

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983177788597496

> <JCHEM_POLAR_SURFACE_AREA>
102.26

> <JCHEM_REFRACTIVITY>
51.7505

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$