Mrv1652306031607512D          

 36 35  0  0  0  0            999 V2000
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    4.7802   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4960   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6381   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3526   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2105   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4960   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9249   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
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 23 22  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
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 29  7  1  0  0  0  0
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 31  9  1  0  0  0  0
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 32 13  1  0  0  0  0
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 32 26  1  0  0  0  0
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 36 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044193

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(CCC(CC)CC(CCC)CCC(CCCC(C)CC(C)CO)CC(C)C)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C35H72O/c1-10-14-19-35(31(9)12-3)23-22-32(13-4)26-33(16-11-2)20-21-34(24-28(5)6)18-15-17-29(7)25-30(8)27-36/h28-36H,10-27H2,1-9H3

> <INCHI_KEY>
FFPLJRYXALYEDT-UHFFFAOYSA-N

> <FORMULA>
C35H72O

> <MOLECULAR_WEIGHT>
508.96

> <EXACT_MASS>
508.558316938

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
69.9306776265806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-(butan-2-yl)-13-ethyl-2,4-dimethyl-8-(2-methylpropyl)-11-propylicosan-1-ol

> <ALOGPS_LOGP>
10.40

> <JCHEM_LOGP>
13.404507741666666

> <ALOGPS_LOGS>
-7.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.37430756777317

> <JCHEM_PKA_STRONGEST_BASIC>
-1.760277869856016

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
164.26970000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.24e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-ethyl-2,4-dimethyl-8-(2-methylpropyl)-11-propyl-16-(sec-butyl)icosan-1-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
16-(butan-2-yl)-13-ethyl-2,4-dimethyl-8-(2-methylpropyl)-11-propylicosan-1-ol

$$$$