Mrv1572004191601092D          

 16 15  0  0  0  0            999 V2000
    1.5395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004038

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=O)(OCC)SCCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C10H24NO3PS/c1-5-11(6-2)9-10-16-15(12,13-7-3)14-8-4/h5-10H2,1-4H3

> <INCHI_KEY>
PJISLFCKHOHLLP-UHFFFAOYSA-N

> <FORMULA>
C10H24NO3PS

> <MOLECULAR_WEIGHT>
269.34

> <EXACT_MASS>
269.121451809

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.49416974150322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.8258973029999996

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.940330266026129

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
71.72160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amiton

> <JCHEM_VEBER_RULE>
1

> <NAME>
Amiton

> <CAS>
78-53-5

$$$$