Mrv1652309272007392D          

  9  8  0  0  0  0            999 V2000
10000.7197 9999.7892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.434410000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1495 9999.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.434410001.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.005010000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2894 9999.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.575910000.2013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8604 9999.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7197 9998.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4328

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
FFEARJCKVFRZRR-BYPYZUCNSA-N

> <FORMULA>
C5H11NO2S

> <MOLECULAR_WEIGHT>
149.211

> <EXACT_MASS>
149.051049291

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.504513637142049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-2.189326616871282

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5319210041042344

> <JCHEM_PKA_STRONGEST_BASIC>
9.502323343916569

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
37.586000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-methionine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4328

> <NAME>
L-Methionine

> <CAS>
63-68-3

> <SYNONYMS>
(2S)-2-amino-4-(methylsulfanyl)butanoate; (2S)-2-amino-4-(methylsulfanyl)butanoic acid; (L)-methionine; (S)-(+)-methionine; (S)-2-amino-4-(methylthio)-Butanoate; (S)-2-amino-4-(methylthio)-Butanoic acid; (S)-2-Amino-4-(methylthio)butanoate; (S)-2-Amino-4-(methylthio)butanoic acid; (S)-2-amino-4-(methylthio)butyric acid; (S)-methionine; 2-Amino-4-(methylthio)butyrate; 2-Amino-4-(methylthio)butyric acid; 2-Amino-4-methylthiobutanoate; 2-Amino-4-methylthiobutanoic acid; A-Amino-g-methylmercaptobutyrate; A-Amino-g-methylmercaptobutyric acid; Acimethin; alpha-Amino-alpha-aminobutyric acid; alpha-Amino-gamma-methylmercaptobutyrate; alpha-Amino-gamma-methylmercaptobutyric acid; Cymethion; G-Methylthio-a-aminobutyrate; G-Methylthio-a-aminobutyric acid; gamma-Methylthio-alpha-aminobutyrate; gamma-Methylthio-alpha-aminobutyric acid; H-Met-h; H-Met-oh; L(-)-Amino-alpha-amino-alpha-aminobutyric acid; L(-)-Amino-gamma-methylthiobutyric acid; L-(-)-Methionine; L-2-Amino-4-(methylthio)butyric acid; L-2-Amino-4-methylthiobutyric acid; L-a-Amino-g-methylthiobutyrate; L-a-Amino-g-methylthiobutyric acid; L-alpha-Amino-gamma-methylmercaptobutyric acid; L-alpha-Amino-gamma-methylthiobutyrate; L-alpha-Amino-gamma-methylthiobutyric acid; L-gamma-Methylthio-alpha-aminobutyric acid; L-Methionin; L-Methioninum; L-α-amino-γ-methylmercaptobutyric acid; Liquimeth; M; Mepron; MET; Methilanin; Methionine; Methioninum; Metionina; Neo-methidin; Poly-L-methionine; Polymethionine; S-Methionine; S-Methyl-L-homocysteine; Toxin WAR

> <TYPES>
Organic Compound; Amine; Ether; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement; Amino Acid, Essential

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