Mrv1718012081714412D          

 14 15  0  0  0  0            999 V2000
    0.3327    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    0.0000    0.0000 Bi  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3  4  2  0  0  0  0
  4 10  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  5 11  1  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13909

> <DATABASE_NAME>
drugbank

> <SMILES>
O[Bi]1OC2=CC(=CC(O)=C2O1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O5.Bi.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;;/h1-2,8-10H,(H,11,12);;1H2/q;+3;/p-3

> <INCHI_KEY>
JAONZGLTYYUPCT-UHFFFAOYSA-K

> <FORMULA>
C7H5BiO6

> <MOLECULAR_WEIGHT>
394.091

> <EXACT_MASS>
393.98901

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
17.896229041599298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,7-dihydroxy-2H-benzo[d]1,3-dioxa-2-bismacyclopentane-5-carboxylic acid

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.5455

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.715512825307698

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.933474243450633

> <JCHEM_PKA_STRONGEST_BASIC>
-2.330983206456448

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
39.3927

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dermatol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13909

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bismuth subgallate

> <SYNONYMS>
basic bismuth 3,4,5-trihydroxybenzoate; basisches Wismutgallat; Bismuth subgallate; Bismuto subgalato; gallic acid bismuth basic salt; Wismutgallathydroxid

> <PRODUCTS>
Devrom; Devrom Chew Tab 200mg; Stomax - Tab 400mg

> <INTERNATIONAL_BRANDS>
Dermatol

$$$$