PFI
  Mrv0541 02241214042D          

 26 28  0  0  0  0            999 V2000
    2.3791    0.9468    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -0.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    0.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -1.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363    0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -0.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886    0.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    0.8879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2136    0.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    0.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136   -1.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -1.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189    1.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    3.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563    1.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 14 21  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08390

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08390

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6S)-6-CYCLOPENTYL-6-[2-(3-FLUORO-4-ISOPROPOXYPHENYL)ETHYL]-4-HYDROXY-5,6-DIHYDRO-2H-PYRAN-2-ONE

$$$$