Mrv1572004191602152D          

 21 21  0  0  0  0            999 V2000
   -3.1895    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 13  3  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 12  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008132

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C

> <INCHI_IDENTIFIER>
InChI=1S/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3

> <INCHI_KEY>
UNLYSVIDNRIVFJ-UHFFFAOYSA-N

> <FORMULA>
C14H28NO3PS2

> <MOLECULAR_WEIGHT>
353.48

> <EXACT_MASS>
353.124823112

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.53459932557584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dipropyl {[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.5909382253333337

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.55739498916297

> <JCHEM_PKA_STRONGEST_BASIC>
-3.500998190236761

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
95.33919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piperophos

> <JCHEM_VEBER_RULE>
1

> <NAME>
Piperophos

> <CAS>
24151-93-7

$$$$