Mrv0541 08261423162D          

 29 18  0  0  0  0            999 V2000
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7714    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1304    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4893    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0768   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4893   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2518   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7714   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1286   -3.0789    0.0000 Be  0  2  0  0  0  0  0  0  0  0  0  0
    7.2482   -3.0789    0.0000 Be  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.4434    0.0000 Be  0  2  0  0  0  0  0  0  0  0  0  0
    1.1196   -5.4434    0.0000 Be  0  2  0  0  0  0  0  0  0  0  0  0
    2.1214   -5.4434    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
M  CHG  8   4  -1   8  -1  12  -1  16  -1  20  -1  24  -1  25   2  26   2
M  CHG  3  27   2  28   2  29  -2
M  END
> <DATABASE_ID>
T3D0638

> <DATABASE_NAME>
t3db

> <SMILES>
[Be++].[Be++].[Be++].[Be++].[O--].CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/6C2H4O2.4Be.O/c6*1-2(3)4;;;;;/h6*1H3,(H,3,4);;;;;/q;;;;;;4*+2;-2/p-6

> <INCHI_KEY>
RKARILOACIIVIJ-UHFFFAOYSA-H

> <FORMULA>
C12H18Be4O13

> <MOLECULAR_WEIGHT>
406.3122

> <EXACT_MASS>
406.123469202

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
4.955916234550971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetraberyllium(2+) ion hexaacetate oxidandiide

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
23.480800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetraberyllium(2+) ion hexaacetate oxidandiide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0638

> <NAME>
Basic beryllium acetate

> <CAS>
19049-40-2

> <SYNONYMS>
Basic beryllium acetic acid; Beryllium acetate, basic; Beryllium oxide acetate; Hexakis(mu-(acetato-o:o'))-mu4-oxotetraberyllium; Hexakis(mu-(acetato-O:O'))-mu4-oxotetraberyllium; Hexakis(mu-acetato)-mu4-oxotetraberyllium; Quindecamine

> <TYPES>
Organic Compound; Beryllium Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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