Mrv1652303102017002D          

 13 12  0  0  0  0            999 V2000
    3.2052    0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129    0.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    0.9378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    0.3048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167    1.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8788    1.4669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864    1.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0612    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6941    1.9581    0.0000 C   0  0  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
M  END
> <DATABASE_ID>
FDB034846

> <DATABASE_NAME>
foodb

> <SMILES>
CCOP(=S)(OCC)SCSCC

> <INCHI_IDENTIFIER>
InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3

> <INCHI_KEY>
BULVZWIRKLYCBC-UHFFFAOYSA-N

> <FORMULA>
C7H17O2PS3

> <MOLECULAR_WEIGHT>
260.377

> <EXACT_MASS>
260.01282837

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
27.45978489769202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl {[(ethylsulfanyl)methyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.162649593666667

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
68.95020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rampart

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB034846

> <GENERIC_NAME>
Phosphatidylcholine O-34:2

$$$$