Mrv0541 02241215012D          

 11  9  0  0  0  0            999 V2000
   -0.3712   -1.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -1.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    0.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    0.5777    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.1144    1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -1.4035    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  2   9   1  11  -1
M  END
> <DATABASE_ID>
FDB018071

> <DATABASE_NAME>
foodb

> <SMILES>
[Cl-].C[S+](C)CCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H

> <INCHI_KEY>
MYGVPKMVGSXPCQ-UHFFFAOYSA-N

> <FORMULA>
C6H14ClNO2S

> <MOLECULAR_WEIGHT>
199.699

> <EXACT_MASS>
199.043377094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.55724068434111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-amino-3-carboxypropyl)dimethylsulfanium chloride

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-3.3250557102888223

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.236989607571266

> <JCHEM_PKA_STRONGEST_BASIC>
9.414777499242314

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
41.0974

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-methylmethionine chloride

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018071

> <GENERIC_NAME>
S-Methyl-L-methionine chloride

$$$$