4369390
  -OEChem-10051720403D

 60 64  0     1  0  0  0  0  0999 V2000
    1.3049   -3.8213   -1.1539 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -1.0274   -1.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -0.9520   -0.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -1.9656   -0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3112    2.4650    0.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -0.5518   -0.3849 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    0.2409    0.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -1.5625   -1.4581 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0245   -2.6821   -0.4590 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2756   -2.2530    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586   -1.5876   -0.8559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0557   -0.4309   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4495    0.5636    1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2827   -0.8450   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476    0.7429   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674    0.0343    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155   -0.1399    2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    2.4232   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278   -1.9779   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    1.6896    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650    0.7906   -2.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849    1.7677    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059    1.5441    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6609   -0.6207    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    0.3178    3.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636    3.4112   -1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -2.6329    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229    2.1471    2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    1.7786   -3.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8378   -1.9542    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    1.4611    3.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    3.0890   -3.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -1.9515   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -2.8992    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.5439    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297   -3.0861    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330   -2.3372   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219    0.3947   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874   -0.0937   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    0.9238   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479    1.0697    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962   -1.0516    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8746   -2.5482   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318    2.2105    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -0.2273   -2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    0.0519    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722    2.7622    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4520   -0.0928    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7200    3.8567   -3.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04685

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$