Mrv1572004251606252D          

 21 22  0  0  0  0            999 V2000
    0.4538    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    0.0000    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
    1.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  CHG  2  19  -1  21   1
M  END
> <DATABASE_ID>
CHEM009623

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].O[B-](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16BO.Na/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h1-15,20H;/q-1;+1

> <INCHI_KEY>
SUZMSMLUONFLDA-UHFFFAOYSA-N

> <FORMULA>
C18H16BNaO

> <MOLECULAR_WEIGHT>
282.12

> <EXACT_MASS>
282.119189

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.51460788710415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium hydroxytriphenylboranuide

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
3.770399999999999

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.004641803399007

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6715696751932736

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
78.98750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium hydroxytriphenylboranuide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Borate(1-), hydroxytriphenyl-, sodium, (T-4)-

> <CAS>
12113-07-4

$$$$