Mrv1652306031608422D          

 23 24  0  0  0  0            999 V2000
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
    0.7145    1.2375    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  4  1  0  0  0  0
 16  6  1  0  0  0  0
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 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  1  0  0  0  0
 22 15  1  0  0  0  0
 22 18  1  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044938

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(CC)COC1=CC=C(C=C1)N1CCS(=O)(=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO3S/c1-3-5-6-16(4-2)15-22-18-9-7-17(8-10-18)19-11-13-23(20,21)14-12-19/h7-10,16H,3-6,11-15H2,1-2H3

> <INCHI_KEY>
GLCCHYHDMZUWMD-UHFFFAOYSA-N

> <FORMULA>
C18H29NO3S

> <MOLECULAR_WEIGHT>
339.49

> <EXACT_MASS>
339.186814972

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.14332809714809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[(2-ethylhexyl)oxy]phenyl}-1lambda6-thiomorpholine-1,1-dione

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
3.6065530503333325

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.470169874684952

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
94.69979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-[(2-ethylhexyl)oxy]phenyl}-1lambda6-thiomorpholine-1,1-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-[4-(2-ethylhexyloxy)phenyl](1,4-thiazinane-1,1-dioxide)

$$$$