Mrv1902 02221918142D          

 61 57  0  0  0  0            999 V2000
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    3.5723    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -5.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -5.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8249    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8249    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4124    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 20 17  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 27 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 39  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  0  0  0  0
 37 36  2  0  0  0  0
 40 37  1  0  0  0  0
 37 38  1  0  0  0  0
 47 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 59  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 60  1  0  0  0  0
 57 56  2  0  0  0  0
 60 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  CHG  4  18  -1  38  -1  58  -1  61   3
M  END
> <DATABASE_ID>
DB11290

> <DATABASE_NAME>
drugbank

> <SMILES>
[Al+3].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/3C18H36O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*2-17H2,1H3,(H,19,20);/q;;;+3/p-3

> <INCHI_KEY>
CEGOLXSVJUTHNZ-UHFFFAOYSA-K

> <FORMULA>
C54H105AlO6

> <MOLECULAR_WEIGHT>
877.3894

> <EXACT_MASS>
876.772654533

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
166

> <JCHEM_AVERAGE_POLARIZABILITY>
38.16712810289377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) trioctadecanoate

> <ALOGPS_LOGP>
10.81

> <JCHEM_LOGP>
7.145720107666667

> <ALOGPS_LOGS>
-7.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
97.1227

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2(3H)-benzothiazolethione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11290

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Aluminium tristearate

> <SYNONYMS>
Aluminium stearate; Aluminum stearate; Aluminum(III) stearate

> <PRODUCTS>
AHC Premium Intense Contour Balm

$$$$