Mrv1572004191601202D          

 22 20  0  0  0  0            999 V2000
    0.1201    3.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576    1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -3.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924    2.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   -2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924    1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    1.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346   -0.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -1.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -1.3691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   -0.9566    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924   -0.2421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255   -0.3572    0.0000 O   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
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004414

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C(O)=O.CCOP(=O)(OCC)SCCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C10H24NO3PS.C2H2O4/c1-5-11(6-2)9-10-16-15(12,13-7-3)14-8-4;3-1(4)2(5)6/h5-10H2,1-4H3;(H,3,4)(H,5,6)

> <INCHI_KEY>
LUBCBEANYIETCW-UHFFFAOYSA-N

> <FORMULA>
C12H26NO7PS

> <MOLECULAR_WEIGHT>
359.37

> <EXACT_MASS>
359.116760353

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <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; oxalic acid

> <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>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amiton; oxalic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Amiton oxalate

> <CAS>
3734-97-2

$$$$