Mrv0541 02231215222D          

 12 13  0  0  0  0            999 V2000
   -0.4184   -0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052   -0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -0.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052   -1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    1.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317    1.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    0.7888    0.0000 Bi  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184   -1.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    1.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DRUGBANK_ID>
DB01294

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bismuth Subsalicylate

> <SYNONYMS>
Bismuth; Bismuth oxide salicylate; Bismuth oxysalicylate; Bismuth(III) subsalicylate; Bismuthi subsalicylas; Bismutum subsalicylicum

> <BRANDS>
Bismatrol; Bismed; Bismuth caplets; Bismuth chewables; Extra strength bismuth; Extra-strength bismuth; Maalox multi action; Pepto-bismol; PMS-bismuth subsalicylate; Spiromak forte; Stabisol; Vismut; Wismutsubsalicylat

> <CHEMICAL_FORMULA>
C7H5BiO4

> <MOLECULAR_WEIGHT>
362.0926

> <EXACT_MASS>
361.999166889

> <IUPAC_NAME>
2-hydroxy-2H,4H-benzo[d]1,3-dioxa-2-bismacyclohexan-4-one

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+3;/p-3

> <INCHI_KEY>
InChIKey=ZREIPSZUJIFJNP-UHFFFAOYSA-K

> <SMILES>
O[Bi]1OC(=O)C2=CC=CC=C2O1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
1.11

> <ALOGPS_LOGS>
-0.78

> <JCHEM_POLARIZABILITY>
15.67

> <JCHEM_POLAR_SURFACE_AREA>
55.76

> <JCHEM_REFRACTIVITY>
35.72

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <ALOGPS_SOLUBILITY>
5.97e+01 g/l

$$$$