Mrv1718012081714462D          

 31 27  0  0  0  0            999 V2000
   -4.2997    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    1.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6002    0.0072    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.0139    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7135    0.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4715   -0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2877    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0139   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077    1.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    0.0072    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4081    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    0.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494   -0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152    1.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1711    0.0072    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8156    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577    0.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580   -0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5881   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    1.2170    0.0000 Bi  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  CHG  4   3  -1  13  -1  23  -1  31   3
M  END
> <DATABASE_ID>
DB13910

> <DATABASE_NAME>
drugbank

> <SMILES>
[Bi+3].CCCC(CCC)C([O-])=O.CCCC(CCC)C([O-])=O.CCCC(CCC)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/3C8H16O2.Bi/c3*1-3-5-7(6-4-2)8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3

> <INCHI_KEY>
YZDVVHSLIPLZLO-UHFFFAOYSA-K

> <FORMULA>
C24H45BiO6

> <MOLECULAR_WEIGHT>
638.598

> <EXACT_MASS>
638.30201

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
16.58535761982549

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bismuth(3+) tris(2-propylpentanoate)

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
2.7984510709999997

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.144389811177235

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
51.0862

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bismuth(3+) trivalproate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13910

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Valproate bismuth

> <SYNONYMS>
Bismuth dipropylacetate

> <PRODUCTS>
Neo Laryngobis Enf; Neo-laryngobis

$$$$