DC8
  Mrv0541 02241213332D          

 26 29  0  0  0  0            999 V2000
   -1.2219    0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -0.5148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4273    0.2122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2285    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073    0.9135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8319    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -1.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165   -2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411   -2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311   -1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   -0.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891    1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    1.9545    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    1.2660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665    1.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757   -3.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -1.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258    2.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -1.0293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -0.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1  6  2  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  6  0  0  0
  2  3  1  0  0  0  0
  2 24  1  1  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  1  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 26  1  1  0  0  0
  6 19  1  0  0  0  0
  7 20  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 15 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07638

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2/t14-,15-,17-/m0/s1

> <INCHI_KEY>
QJSMFUTULGSHNQ-ZOBUZTSGSA-N

> <FORMULA>
C18H16F2O3

> <MOLECULAR_WEIGHT>
318.3146

> <EXACT_MASS>
318.106750788

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005528086894855919

> <JCHEM_AVERAGE_POLARIZABILITY>
30.414634168030123

> <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)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(9),10,12-trien-12-ol

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.5968321479999994

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.084964741104647

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.350485837991071

> <JCHEM_PKA_STRONGEST_BASIC>
-4.867841615694899

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
81.0912

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07638

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL

$$$$