Mrv0541 08161320562D          

 14 12  0  0  0  0            999 V2000
    1.6795    0.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960    1.1418    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9815    2.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -0.5082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3830    2.5707    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2670   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830    1.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161    2.2196    0.0000 Ga  0  1  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  CHG  4   2  -1   4  -1   5  -1  14   3
M  ISO  1  14  67
M  END
> <DATABASE_ID>
DB06784

> <DATABASE_NAME>
drugbank

> <SMILES>
[67Ga+3].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.Ga/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+3/p-3/i;1-3

> <INCHI_KEY>
YEEGWNXDUZONAA-RYDPDVNUSA-K

> <FORMULA>
C6H5GaO7

> <MOLECULAR_WEIGHT>
256.0279

> <EXACT_MASS>
255.931732429

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9831736939273545

> <JCHEM_AVERAGE_POLARIZABILITY>
14.250022967225192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(67Ga)gallium(3+) 2-hydroxypropane-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324002

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1856934502319305

> <JCHEM_POLAR_SURFACE_AREA>
140.62

> <JCHEM_REFRACTIVITY>
68.1352

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06784

> <SECONDARY_ACCESSION_NUMBERS>
DB09412

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gallium citrate Ga-67

> <SYNONYMS>
Gallium (67 Ga) citrate; Gallium citrate Ga 67; Gallium citrate Ga-67; Gallium-67 Citrate

> <PRODUCTS>
Gallium; Gallium Citrate Ga-67

> <INTERNATIONAL_BRANDS>
Neoscan

$$$$