1057
  Mrv0541 02231215122D          

 15 14  0  0  0  0            999 V2000
    3.3008    1.5700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    1.1574    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    0.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    1.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442    1.1574    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7298    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567    1.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    3.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
DB01057

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
BJOLKYGKSZKIGU-UHFFFAOYSA-N

> <FORMULA>
C9H23NO3PS

> <MOLECULAR_WEIGHT>
256.323

> <EXACT_MASS>
256.113625809

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.651245898534718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.15

> <JCHEM_LOGP>
-3.050055222805079

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01057

> <SECONDARY_ACCESSION_NUMBERS>
APRD00942

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Echothiophate

> <SYNONYMS>
2-(Diethoxyphosphorylsulfanyl)ethyl-N,N,N-trimethylazanium iodide; Echothiophate; Ecothiopate; Ecothiopatum; Phospholine

> <PRODUCTS>
Phospholine Iodide; Phospholine Iodide - Liq Pws 3mg/5ml; Phospholine Iodide - Pws 12.5mg/5ml; Phospholine Iodide - Pws 6.25mg/5ml; Phospholine Iodide 12.5mg/5ml; Phospholine Iodide 3mg/5ml; Phospholine Iodide 6.25mg/5ml; Phospholine Iodide Ophthalmic; Phospholine Iodide Pws 6.25mg/5ml

> <INTERNATIONAL_BRANDS>
Echodide

> <SALTS>
Echothiophate iodide

$$$$