Mrv1718007051815322D          

 31 33  0  0  0  0            999 V2000
   -5.3585    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 21  4  1  0  0  0  0
 21 11  1  0  0  0  0
 21 20  1  0  0  0  0
 22 12  2  0  0  0  0
 22 13  1  0  0  0  0
 23 16  2  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 18  2  0  0  0  0
 24 19  1  0  0  0  0
 25 14  2  0  0  0  0
 26 15  2  0  0  0  0
 26 25  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  2  0  0  0  0
 30 28  2  0  0  0  0
 31 20  1  0  0  0  0
 31 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14471

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)C1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O3/c1-3-5-11-21(4-2)20-31-28(30)26-15-10-9-14-25(26)27(29)24-18-16-23(17-19-24)22-12-7-6-8-13-22/h6-10,12-19,21H,3-5,11,20H2,1-2H3

> <INCHI_KEY>
TWAOKHHZKFMFMD-UHFFFAOYSA-N

> <FORMULA>
C28H30O3

> <MOLECULAR_WEIGHT>
414.545

> <EXACT_MASS>
414.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.15144640734485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylhexyl 2-{[1,1'-biphenyl]-4-carbonyl}benzoate

> <ALOGPS_LOGP>
7.33

> <JCHEM_LOGP>
8.105879015333333

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8493396459361655

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
125.94319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.90e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylhexyl 2-{[1,1'-biphenyl]-4-carbonyl}benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14471

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Ethylhexyl 4-phenylbenzophenone-2'-carboxylate

$$$$