Mrv0541 11271416502D          

 82 76  0  0  0  0            999 V2000
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  -12.6925    1.8150    0.0000 Ba  0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7157   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3839   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5274   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2418   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9563   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3852   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D1097

> <DATABASE_NAME>
t3db

> <SMILES>
[CaH2].[BaH2].CCCCCCCCCCCCCCCCCC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/4C18H36O2.Ba.Ca.4H/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;;;;/h4*2-17H2,1H3,(H,19,20);;;;;;

> <INCHI_KEY>
YSVUBLFZIOGXCN-UHFFFAOYSA-N

> <FORMULA>
C72H148BaCaO8

> <MOLECULAR_WEIGHT>
1319.346

> <EXACT_MASS>
1318.98525414

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
230

> <JCHEM_AVERAGE_POLARIZABILITY>
38.635591048723384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrakis(octadecanoic acid) barium dihydride calcium dihydride

> <ALOGPS_LOGP>
8.02

> <JCHEM_LOGP>
7.145720107666667

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
86.28559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
64

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrakis(stearic acid) barium dihydride calcium dihydride

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1097

> <NAME>
Barium cadmium stearate

> <CAS>
1191-79-3

> <SYNONYMS>
Barium cadmium stearic acid; Barium cadmium tetrastearate; Cadmium barium stearate; Octadecanoic acid, barium cadmium salt (4:1:1); Stearic acid, barium cadmium salt (4:1:1)

> <TYPES>
Inorganic Compound; Cadmium Compound; Barium Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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