54718618
  -OEChem-10051722533D

 46 48  0     0  0  0  0  0  0999 V2000
    6.1181   -0.5712   -1.3649 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -0.8406   -1.9029 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361    1.1106   -1.2414 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186   -2.4336    1.8761 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242   -2.5861    0.4106 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463   -2.7459   -0.2295 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052   -0.1401    0.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574    0.3078    1.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    0.0982   -2.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266    2.0756    0.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    2.1266    1.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311   -0.5929    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552   -0.2197   -1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791   -2.1009    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824    0.1150    1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843    2.2576   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    1.9816   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271    1.1953   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885    1.4696    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9993    0.2386   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    1.2019    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8960   -0.7548   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520    2.9080    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    0.7994   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    2.6519    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    0.5434   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1486   -0.6902    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040    1.2638    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181   -1.7743   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9896   -1.5976    1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3638   -2.6928   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5988   -2.6043    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8230    1.0937    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045   -0.4660    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389    0.2399    2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282    2.3805   -1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082    3.2331   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187    3.8332    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717    0.0713   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    3.3827    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -0.3794   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.8751   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700   -1.5245    2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8388   -3.4780   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2558   -3.3190    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564    0.7424   -2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 27  1  0  0  0  0
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  9 20  1  0  0  0  0
  9 46  1  0  0  0  0
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 31 44  1  0  0  0  0
 32 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12823

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(OC(=O)C1=CC=C(CC2=C(O)C3=CC=CC=C3OC2=O)C=C1)(C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3

> <INCHI_KEY>
QFLNTQDOVCLQKW-UHFFFAOYSA-N

> <FORMULA>
C21H14F6O5

> <MOLECULAR_WEIGHT>
460.328

> <EXACT_MASS>
460.074542529

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.109573548201396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl 4-[(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]benzoate

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.257749019666666

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.130627576580015

> <JCHEM_PKA_STRONGEST_BASIC>
-6.72142429123024

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
99.72789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$