Mrv1652312081619462D          

 16 14  0  0  0  0            999 V2000
   -1.7825   -2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680   -2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680   -1.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -0.9532    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589   -1.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -0.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    1.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -0.5407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    0.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754    1.5218    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0754    2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  CHG  2  12   1  16  -1
M  END
> <DATABASE_ID>
DBSALT001098

> <DATABASE_NAME>
drugbank

> <SMILES>
[I-].CCOP(=O)(OCC)SCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H23NO3PS.HI/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5;/h6-9H2,1-5H3;1H/q+1;/p-1

> <INCHI_KEY>
OVXQHPWHMXOFRD-UHFFFAOYSA-M

> <FORMULA>
C9H23INO3PS

> <MOLECULAR_WEIGHT>
383.23

> <EXACT_MASS>
383.0181

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.44720532882342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl {[2-(trimethylazaniumyl)ethyl]sulfanyl}phosphonate iodide

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-3.050055222805079

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-8.202808728963555

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
78.138

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
echothiophate iodide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001098

> <NAME>
Echothiophate iodide

> <DRUG_DRUGBANK_ID>
DB01057

> <DRUG_NAME>
Echothiophate

> <CAS_NUMBER>
513-10-0

> <UNII>
BA9QH3P00T

$$$$