54688400
  -OEChem-10051721193D

 53 55  0     1  0  0  0  0  0999 V2000
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   -2.5429   -0.0063   -0.0528 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.3700    3.6734    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0183   -1.0018   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    0.2932   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -2.3920   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611   -1.5306    1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361   -2.6352    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    0.2470   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -0.9377   -1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    1.3894   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -0.9801   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    1.3469   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    0.1623   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958    0.4219    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5269   -0.7890    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6919    1.6499    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5290    3.4098   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406    3.5420   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070    4.3365   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461    4.2560    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -1.0740    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    0.5754    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0617   -0.8176   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    1.2992   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905   -0.3864   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -3.6433    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -4.2649   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143   -1.8351   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    2.3182   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922    2.2487    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594    0.6377    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3710   -1.0664    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1490    2.5128    0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08390

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)OC1=CC=C(CC[C@]2(CC(O)=CC(=O)O2)C2CCCC2)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H27FO4/c1-14(2)25-19-8-7-15(11-18(19)22)9-10-21(16-5-3-4-6-16)13-17(23)12-20(24)26-21/h7-8,11-12,14,16,23H,3-6,9-10,13H2,1-2H3/t21-/m0/s1

> <INCHI_KEY>
AKNIHFDXRAOPAI-NRFANRHFSA-N

> <FORMULA>
C21H27FO4

> <MOLECULAR_WEIGHT>
362.4351

> <EXACT_MASS>
362.189337557

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.04551100082822404

> <JCHEM_AVERAGE_POLARIZABILITY>
39.10011831826195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-6-cyclopentyl-6-{2-[3-fluoro-4-(propan-2-yloxy)phenyl]ethyl}-4-hydroxy-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.795095453

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.321654541207035

> <JCHEM_PKA_STRONGEST_BASIC>
-4.944789262041272

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
98.52449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$