Mrv1652310211602312D          

 32 34  0  0  0  0            999 V2000
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   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -0.2211    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -1.3480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7550   -1.7269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888   -2.7770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
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 29 30  1  0  0  0  0
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 30 31  2  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12823

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12823

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tecarfarin

> <SYNONYMS>
Tecarfarin

$$$$