3AS
  Mrv0541 02241213092D          

 29 32  0  0  0  0            999 V2000
   -1.7553   -2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106   -0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    0.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732    0.0374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8078    0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524    2.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    2.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -0.6896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3285   -1.3909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4961   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -2.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -2.5012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -1.5628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006    0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660    0.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560    1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -2.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971    0.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -0.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745   -1.9166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3 23  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  6 27  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14 22  1  0  0  0  0
 14  6  1  0  0  0  0
 14 28  1  6  0  0  0
 15 16  1  0  0  0  0
 15 14  1  0  0  0  0
 15 29  1  6  0  0  0
 16  4  2  0  0  0  0
 17  1  2  0  0  0  0
 17 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 15  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07036

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC(F)(F)C[C@]1([H])[C@@]([H])(OC1=C2C=C(O)C=C1COC)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20F2O4/c1-25-10-12-6-14(24)7-15-16-8-20(21,22)9-17(16)18(26-19(12)15)11-2-4-13(23)5-3-11/h2-7,16-18,23-24H,8-10H2,1H3/t16-,17-,18-/m0/s1

> <INCHI_KEY>
GPFRMIHXGMVMGF-BZSNNMDCSA-N

> <FORMULA>
C20H20F2O4

> <MOLECULAR_WEIGHT>
362.3672

> <EXACT_MASS>
362.132965538

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00591074416122775

> <JCHEM_AVERAGE_POLARIZABILITY>
35.69535760018511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(9),10,12-trien-12-ol

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.4726088843333325

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.980579090398875

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.310700190636277

> <JCHEM_PKA_STRONGEST_BASIC>
-4.062423099139186

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
92.65829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07036

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

$$$$