Mrv1652306131721582D          

 28 27  0  0  0  0            999 V2000
   -0.5001    1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    0.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    0.5362    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2435    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -1.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    0.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    0.6417    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3175   -2.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -3.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -4.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -4.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -5.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -5.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -4.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -4.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -3.5888    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6433    0.9487    0.0000 Ga  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  CHG  4   9  -1  18  -1  27  -1  28   3
M  END
> <DATABASE_ID>
DB05420

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ga+3].CC1=C([O-])C(=O)C=CO1.CC1=C([O-])C(=O)C=CO1.CC1=C([O-])C(=O)C=CO1

> <INCHI_IDENTIFIER>
InChI=1S/3C6H6O3.Ga/c3*1-4-6(8)5(7)2-3-9-4;/h3*2-3,8H,1H3;/q;;;+3/p-3

> <INCHI_KEY>
ASYYOZSDALANRF-UHFFFAOYSA-K

> <FORMULA>
C18H15GaO9

> <MOLECULAR_WEIGHT>
445.032

> <EXACT_MASS>
443.997181

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
11.255506664244855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
gallium(3+) ion tris(2-methyl-4-oxo-4H-pyran-3-olate)

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
0.5464279193333332

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.45046696494113

> <JCHEM_PKA_STRONGEST_BASIC>
-3.594625749534978

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
44.2723

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gallium(3+) ion tris(2-methyl-4-oxopyran-3-olate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05420

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Gallium maltolate

$$$$