Mrv1652303062020242D          

 12 11  0  0  0  0            999 V2000
 9988.9866 9988.6933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9988.9866 9987.8692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7024 9987.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.4161 9987.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7024 9986.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7024 9989.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.4161 9988.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7024 9989.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9988.2730 9989.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.5585 9988.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.8439 9989.1058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9986.1254 9988.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001089

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1

> <INCHI_KEY>
XUYPXLNMDZIRQH-LURJTMIESA-N

> <FORMULA>
C7H13NO3S

> <MOLECULAR_WEIGHT>
191.248

> <EXACT_MASS>
191.061613977

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.58790613258714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-acetamido-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.10843633333333366

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.746095038895113

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.023631801576091

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8012827795191955

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
47.02980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylmethionine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001089

> <GENERIC_NAME>
(S)-N-Acetylmethionine

$$$$