Mrv0541 05061304572D          

 32 31  0  0  0  0            999 V2000
    8.7730   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2072   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4927   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7782   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0637   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3493   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6348   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2059   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4914   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046   -3.7638    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
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023614

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C31H64O/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-31(32)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3

> <INCHI_KEY>
NUCHAKFKBXHDNC-UHFFFAOYSA-N

> <FORMULA>
C31H64O

> <MOLECULAR_WEIGHT>
452.8393

> <EXACT_MASS>
452.49571667

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
66.36828692981129

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hentriacontan-15-ol

> <ALOGPS_LOGP>
10.57

> <JCHEM_LOGP>
12.858635990666665

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.484172992642346

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748227330182367

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
146.1027

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hentriacontan-15-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
15-Hentriacontanol

> <CAS>
27759-56-4

$$$$