Mrv1572004251605362D          

 27 26  0  0  0  0            999 V2000
   -0.1021    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -2.0036    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8165   -2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090    2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090   -1.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235   -2.1894    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7945   -2.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -2.4161    0.0000 Ba  0  2  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 23  2  0  0  0  0
M  CHG  3  12  -1  25  -1  27   2
M  END
> <DATABASE_ID>
CHEM009017

> <DATABASE_NAME>
chemdb

> <SMILES>
[Ba++].CC(C)(C)C1=CC=C(C=C1)C([O-])=O.CC(C)(C)C1=CC=C(C=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C11H14O2.Ba/c2*1-11(2,3)9-6-4-8(5-7-9)10(12)13;/h2*4-7H,1-3H3,(H,12,13);/q;;+2/p-2

> <INCHI_KEY>
TVGPWOZHNCQATG-UHFFFAOYSA-L

> <FORMULA>
C22H26BaO4

> <MOLECULAR_WEIGHT>
491.773

> <EXACT_MASS>
492.088356

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
19.45682468521441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
barium(2+) ion bis(4-tert-butylbenzoate)

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
3.175884994666667

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.219910327874426

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
62.81720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
barium(2+) ion bis(4-tert-butylbenzoate)

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzoic acid, 4-(1,1-dimethylethyl)-, barium salt

> <CAS>
10196-68-6

$$$$