6256
  -OEChem-10051719153D

 31 32  0     1  0  0  0  0  0999 V2000
   -1.7980    2.5059   -0.1315 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132    1.4566   -1.2959 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855    1.5611    0.8746 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    0.2723    1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217   -0.7561   -0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    3.0581    0.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161   -3.3724    0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -1.1605   -0.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -1.0406    0.1976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -2.2566    0.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.9309    0.3043 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5607    0.0224   -0.7672 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3707   -0.8655   -1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    0.9881    0.2829 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3847    2.2275   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911    0.1247    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -2.2992    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251    0.1620   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -1.1251   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103    1.4283   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760   -1.7710    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479    0.5249   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -0.3909   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -1.8634   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975    1.2787    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551    1.9955   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    2.7941   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443    1.0593    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -1.3976   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -3.1514    0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    3.8459    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7 17  2  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00432

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
VSQQQLOSPVPRAZ-RRKCRQDMSA-N

> <FORMULA>
C10H11F3N2O5

> <MOLECULAR_WEIGHT>
296.1999

> <EXACT_MASS>
296.062006087

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.030751190973897273

> <JCHEM_AVERAGE_POLARIZABILITY>
23.553759868193794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.7546264969999998

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907880321146422

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.498575370429778

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9780835895525817

> <JCHEM_POLAR_SURFACE_AREA>
99.09999999999998

> <JCHEM_REFRACTIVITY>
56.3445

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$