Mrv1652306031607442D          

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   -2.7474    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0974    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7474    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7901   -4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   -4.0658    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -3.2408    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1401   -2.9388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0974    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 15 14  2  0  0  0  0
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 45 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044127

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(OC1=C(C=C(C=C1)C(C)(C)CC)C(C)(C)CC)C(O)=NC1=CC(O)=C(C=C1)N=C(O)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C32H41F7N2O4/c1-8-11-12-25(45-24-16-13-19(28(4,5)9-2)17-21(24)29(6,7)10-3)26(43)40-20-14-15-22(23(42)18-20)41-27(44)30(33,34)31(35,36)32(37,38)39/h13-18,25,42H,8-12H2,1-7H3,(H,40,43)(H,41,44)

> <INCHI_KEY>
FVSDJPACEHXABM-UHFFFAOYSA-N

> <FORMULA>
C32H41F7N2O4

> <MOLECULAR_WEIGHT>
650.679

> <EXACT_MASS>
650.295454949

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
62.131991346467274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-{4-[(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)amino]-3-hydroxyphenyl}hexanimidic acid

> <ALOGPS_LOGP>
7.96

> <JCHEM_LOGP>
11.067299012289242

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3680234674977942

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.257150683348422

> <JCHEM_PKA_STRONGEST_BASIC>
0.6831695584854751

> <JCHEM_POLAR_SURFACE_AREA>
94.64000000000001

> <JCHEM_REFRACTIVITY>
160.33709999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-{4-[(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)amino]-3-hydroxyphenyl}hexanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
hexanamide, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-n-[4-[(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)amino]-3-hydroxyphenyl]-

> <CAS>
2923-93-5

$$$$