Mrv1533007131513282D          

 30 30  0  0  0  0            999 V2000
   -6.0721    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    1.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006   -1.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    0.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    0.4500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5147    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0857   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5147   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2291   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5147   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3712    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 15  2  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  2  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 11  1  0  0  0  0
 22 15  1  0  0  0  0
 22 19  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
 29 26  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025337

> <DATABASE_NAME>
chemdb

> <SMILES>
CNC(CS)C(O)=O.CCCCCCCCS(=O)C(C)CC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O3S.C4H9NO2S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;1-5-3(2-8)4(6)7/h9-10,13,15H,3-8,11-12,14H2,1-2H3;3,5,8H,2H2,1H3,(H,6,7)

> <INCHI_KEY>
NLJMYOADVICNFV-UHFFFAOYSA-N

> <FORMULA>
C22H37NO5S2

> <MOLECULAR_WEIGHT>
459.66

> <EXACT_MASS>
459.211315643

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
37.47802294647749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(methylamino)-3-sulfanylpropanoic acid; 5-[2-(octane-1-sulfinyl)propyl]-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.203818495000001

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.74120252621313

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
92.47290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylamino)-3-sulfanylpropanoic acid; sulfoxide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methylcysteine sulfoxide

$$$$