Mrv1652305271900222D          

 11 10  0  0  1  0            999 V2000
    7.0401  -15.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870  -14.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690  -15.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6231  -13.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8979  -15.1871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8907  -16.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6159  -14.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3411  -13.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1726  -16.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6015  -16.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7582  -14.7559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022372

> <DATABASE_NAME>
foodb

> <SMILES>
CSCC[C@@H](NC=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m1/s1

> <INCHI_KEY>
PYUSHNKNPOHWEZ-RXMQYKEDSA-N

> <FORMULA>
C6H11NO3S

> <MOLECULAR_WEIGHT>
177.221

> <EXACT_MASS>
177.045963913

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.46295146801651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-formamido-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-0.1571350413333333

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.896452545211904

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.92771597559532

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4392999868293233

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
42.539300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-formylmethionine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022372

> <GENERIC_NAME>
N-Formyl-L-methionine

$$$$