Mrv1572004081602462D          

 23 22  0  0  0  0            999 V2000
    5.0015   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2870   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4305   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1450   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4305    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4305   -0.2062    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    7.1450   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 20  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 22  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01375

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)O[Al](O)O

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O2.Al.2H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2-17H2,1H3,(H,19,20);;2*1H2/q;+3;;/p-3

> <INCHI_KEY>
UGMCXQCYOVCMTB-UHFFFAOYSA-K

> <FORMULA>
C18H37AlO4

> <MOLECULAR_WEIGHT>
344.472

> <EXACT_MASS>
344.2507232

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.42747398658355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dihydroxyalumanyl octadecanoate

> <ALOGPS_LOGP>
7.24

> <JCHEM_LOGP>
5.693600000000002

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.866107305781917

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.617434361568922

> <JCHEM_PKA_STRONGEST_BASIC>
-2.834463690146327

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
90.48719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminum monostearate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01375

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aluminium monostearate

> <SYNONYMS>
Aluminium, dihydroxide stearate; Aluminum monostearate; Aluminum stearate 300; Dibasic aluminium stearate; Dibasic aluminum stearate; Dihydroxy(stearato)aluminium; Dihydroxy(stearato)aluminum; Dihydroxyaluminum stearate

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