Mrv1652306031609142D          

 22 19  0  0  0  0            999 V2000
   -7.0426    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178    0.2161    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5323    0.6286    0.0000 Al  0  3  0  0  0  0  0  0  0  0  0  0
    8.8894    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  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  2  0  0  0  0
 20 18  1  0  0  0  0
M  CHG  2  20  -1  21   1
M  END
> <DATABASE_ID>
CHEM009987

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O2.Al.H2O/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);;1H2/q;+1;/p-1

> <INCHI_KEY>
GSAAQLVQBQGIPU-UHFFFAOYSA-M

> <FORMULA>
C18H37AlO3

> <MOLECULAR_WEIGHT>
328.473

> <EXACT_MASS>
328.2558086

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
38.16712810289377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda1-alumanylium hydrate octadecanoate

> <ALOGPS_LOGP>
8.09

> <JCHEM_LOGP>
7.145720107666667

> <ALOGPS_LOGS>
-6.49

> <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>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lambda1-alumanylium hydrate n-octadecanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Aluminum, (octadecanoato-.kappa.O)oxo-

> <CAS>
13419-15-3

> <SYNONYMS>
(octadecanoato-O)oxoaluminium

$$$$