Mrv1572004251605492D          

 61 60  0  0  0  0            999 V2000
   15.5269   37.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   12.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5269   12.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8124   37.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5269   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8124   36.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8124   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980   35.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   14.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8124   14.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835   34.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   16.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980   16.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835   33.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   16.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835   16.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690   32.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   17.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690   17.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9546   32.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   18.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690   18.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2401   30.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   19.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9546   19.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2401   30.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   20.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2401   20.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256   28.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   21.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256   21.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112   28.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   22.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256   22.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967   27.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   23.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112   23.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967   26.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677   23.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967   23.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   25.1249    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980   35.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   15.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980   15.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690   33.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   17.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835   17.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9546   31.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   18.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9546   18.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256   29.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   20.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2401   20.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112   27.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   22.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112   22.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822   25.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677   24.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967   24.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 44 10  1  0  0  0  0
 44 13  1  0  0  0  0
 45 11  1  0  0  0  0
 45 14  1  0  0  0  0
 46 12  1  0  0  0  0
 46 15  1  0  0  0  0
 47 16  1  0  0  0  0
 47 19  1  0  0  0  0
 48 17  1  0  0  0  0
 48 20  1  0  0  0  0
 49 18  1  0  0  0  0
 49 21  1  0  0  0  0
 50 22  1  0  0  0  0
 50 25  1  0  0  0  0
 51 23  1  0  0  0  0
 51 26  1  0  0  0  0
 52 24  1  0  0  0  0
 52 27  1  0  0  0  0
 53 28  1  0  0  0  0
 53 31  1  0  0  0  0
 54 29  1  0  0  0  0
 54 32  1  0  0  0  0
 55 30  1  0  0  0  0
 55 33  1  0  0  0  0
 56 34  1  0  0  0  0
 56 37  1  0  0  0  0
 57 35  1  0  0  0  0
 57 38  1  0  0  0  0
 58 36  1  0  0  0  0
 58 39  1  0  0  0  0
 59 40  1  0  0  0  0
 59 43  1  0  0  0  0
 60 41  1  0  0  0  0
 60 43  1  0  0  0  0
 61 42  1  0  0  0  0
 61 43  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009179

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCOCCOCCOCCOCCOCCOB(OCCOCCOCCOCCOCCOCCCC)OCCOCCOCCOCCOCCOCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H87BO18/c1-4-7-10-44-13-16-47-19-22-50-25-28-53-31-34-56-37-40-59-43(60-41-38-57-35-32-54-29-26-51-23-20-48-17-14-45-11-8-5-2)61-42-39-58-36-33-55-30-27-52-24-21-49-18-15-46-12-9-6-3/h4-42H2,1-3H3

> <INCHI_KEY>
CJNOBBJGRYKOMN-UHFFFAOYSA-N

> <FORMULA>
C42H87BO18

> <MOLECULAR_WEIGHT>
890.95

> <EXACT_MASS>
890.598546

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
110.91493112573806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(3,6,9,12,15-pentaoxanonadecan-1-yl) borate

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
2.8253000000000057

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.245441481956638

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
228.41399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
57

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(3,6,9,12,15-pentaoxanonadecan-1-yl) borate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Poly(oxy-1,2-ethanediyl), .alpha.-butyl-.omega.-hydroxy-, ester with boric acid (H3BO3)

> <CAS>
106008-93-9

$$$$