Mrv1652306031606312D          

 34 33  0  0  0  0            999 V2000
   -5.3625    9.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    8.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    7.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    6.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7901    2.6151    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    8.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2191    0.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901    3.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757    2.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    2.2026    0.0000 O   0  0  0  0  0  0  0  0  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
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 19 16  1  0  0  0  0
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 25  3  1  0  0  0  0
 25  6  1  0  0  0  0
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 26 10  1  0  0  0  0
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 28  9  1  0  0  0  0
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 31 18  1  0  0  0  0
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 32 22  1  0  0  0  0
 33 20  1  0  0  0  0
 33 22  1  0  0  0  0
 34 21  1  0  0  0  0
 34 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043002

> <DATABASE_NAME>
chemdb

> <SMILES>
COCCOCCOCCOB(OCCOCCOCCOC)OCCOCCOCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C21H45BO12/c1-23-4-7-26-10-13-29-16-19-32-22(33-20-17-30-14-11-27-8-5-24-2)34-21-18-31-15-12-28-9-6-25-3/h4-21H2,1-3H3

> <INCHI_KEY>
BYRJZJXBVKUYFH-UHFFFAOYSA-N

> <FORMULA>
C21H45BO12

> <MOLECULAR_WEIGHT>
500.39

> <EXACT_MASS>
500.300407

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
59.1938132474893

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris{2-[2-(2-methoxyethoxy)ethoxy]ethyl} borate

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
0.1919000000000014

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.236922775926716

> <JCHEM_POLAR_SURFACE_AREA>
110.76000000000003

> <JCHEM_REFRACTIVITY>
120.5322

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris{2-[2-(2-methoxyethoxy)ethoxy]ethyl} borate

> <JCHEM_VEBER_RULE>
0

> <NAME>
tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] orthoborate

> <CAS>
30989-05-0

$$$$