DUX
  Mrv0541 02231217502D          

 38 42  0  0  0  0            999 V2000
    1.7406    1.6153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406    0.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4080    0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -0.4793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6380   -1.1467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434   -1.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   -2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874   -2.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -1.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928   -3.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941   -0.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -0.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    0.3054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2885    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499    1.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    1.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444    2.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -0.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   -0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    1.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    0.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4 13  1  0  0  0  0
  4 37  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 38  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04685

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(F)C[C@@]([H])(O[C@]1([H])COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H25FN2O4/c29-23-18-26(31-17-16-25(32)30-27(31)33)35-24(23)19-34-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26H,18-19H2,(H,30,32,33)/t23-,24+,26+/m0/s1

> <INCHI_KEY>
GJNIPWYJQUGERM-BFLUCZKCSA-N

> <FORMULA>
C28H25FN2O4

> <MOLECULAR_WEIGHT>
472.5075

> <EXACT_MASS>
472.179835503

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0013920415164881451

> <JCHEM_AVERAGE_POLARIZABILITY>
48.775618238398394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R,4S,5R)-4-fluoro-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
5.176569334666668

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.855742831055638

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9757681616843827

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
129.16420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04685

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURAN-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE

$$$$