Mrv1909 05222103422D          

 19 14  0  0  0  0            999 V2000
   -5.4022    2.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686    2.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    1.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    2.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    3.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435    2.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097    2.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097    3.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107    1.8018    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1376   -2.1515    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
   -0.2273   -2.1546    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1833   -2.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -3.5827    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0100   -2.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325   -2.6364    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  5  13   1  14   3  15  -1  17  -1  19  -1
M  STY  8   1 DAT   2 DAT   3 DAT   4 GEN   5 GEN   6 GEN   7 GEN   8 GEN
M  STY  2   9 DAT  10 DAT
M  SPL  3   1   7   2   4   3   8
M  SAL   1  1  13
M  SDT   1 FDAREG_SGROUP                                         
M  SDD   1     0.0000    0.0000    DRU   ALL  0       0  
M  SED   1 D
M  SAL   2  1  14
M  SDT   2 FDAREG_SGROUP                                         
M  SDD   2     0.0000    0.0000    DRU   ALL  0       0  
M  SED   2 C
M  SAL   3  1  19
M  SDT   3 FDAREG_SGROUP                                         
M  SDD   3     0.0000    0.0000    DRU   ALL  0       0  
M  SED   3 E
M  SAL   4  1  14
M  SDI   4  4    5.3126   -2.9765    5.3126   -1.3265
M  SDI   4  4    6.9626   -1.3265    6.9626   -2.9765
M  SAL   5  4  15  16  17  18
M  SDI   5  4   -0.6398   -3.9952   -0.6398   -1.7421
M  SDI   5  4    1.4225   -1.7421    1.4225   -3.9952
M  SAL   6 12   1   2   3   4   5   6   7   8   9  10  11  12
M  SDI   6  4   -5.8147    0.9833   -5.8147    3.9060
M  SDI   6  4    0.0321    3.9060    0.0321    0.9833
M  SAL   7  1  13
M  SDI   7  4    4.9857    0.9768    4.9857    2.6268
M  SDI   7  4    6.6357    2.6268    6.6357    0.9768
M  SAL   8  1  19
M  SDI   8  4   -6.4575   -3.4614   -6.4575   -1.8114
M  SDI   8  4   -4.8075   -1.8114   -4.8075   -3.4614
M  SAL   9 12   1   2   3   4   5   6   7   8   9  10  11  12
M  SDT   9 FDAREG_SGROUP                                         
M  SDD   9     0.0000    0.0000    DRU   ALL  0       0  
M  SED   9 A
M  SAL  10  4  15  16  17  18
M  SDT  10 FDAREG_SGROUP                                         
M  SDD  10     0.0000    0.0000    DRU   ALL  0       0  
M  SED  10 B
M  END
> <DATABASE_ID>
DB15908

> <DATABASE_NAME>
drugbank

> <SMILES>
[OH-].[Na+].[Al+3].[O-]C([O-])=O.OCC(O)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O6.CH2O3.Al.Na.H2O/c7-1-3(9)5(11)6(12)4(10)2-8;2-1(3)4;;;/h3-12H,1-2H2;(H2,2,3,4);;;1H2/q;;+3;+1;/p-3

> <INCHI_KEY>
KFVBMBOOLFSJHV-UHFFFAOYSA-K

> <FORMULA>
C7H15AlNaO10

> <MOLECULAR_WEIGHT>
309.158

> <EXACT_MASS>
309.0372809

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.2895295228112587e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
16.959496218763558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) sodium hexane-1,2,3,4,5,6-hexol hydroxide carbonate

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-3.7300188486666666

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.37874915684328

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.585200956788803

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974211614825128

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
38.4036

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) sodium sorbo hydroxide carbonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15908

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alexitol sodium

> <SYNONYMS>
Alexitol sodium; Sodium polyhydroxyaluminium monocarbonate hexitol complex

> <INTERNATIONAL_BRANDS>
Acriflex; Actal

$$$$