Mrv1652309272007452D          

  7  6  0  0  0  0            999 V2000
    0.6124    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -0.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8165    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -1.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -0.1768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00046

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1

> <INCHI_KEY>
XUJNEKJLAYXESH-REOHCLBHSA-N

> <FORMULA>
C3H7NO2S

> <MOLECULAR_WEIGHT>
121.158

> <EXACT_MASS>
121.019749163

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.40532279226667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.7921332976482773

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.171891903949282

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.345995198078135

> <JCHEM_PKA_STRONGEST_BASIC>
9.053809511128133

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
28.2236

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-cysteine

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00046

> <GENERIC_NAME>
L-Cysteine

> <SYNONYMS>
(+)-2-Amino-3-mercaptopropionic acid; (2R)-2-amino-3-mercaptopropanoate; (2R)-2-amino-3-mercaptopropanoic acid; (2R)-2-amino-3-sulfanylpropanoate; (2R)-2-amino-3-sulfanylpropanoic acid; (2R)-2-amino-3-Sulphanylpropanoate; (2R)-2-amino-3-Sulphanylpropanoic acid; (R)-(+)-cysteine; (R)-2-amino-3-mercapto-Propanoate; (R)-2-amino-3-mercapto-Propanoic acid; (R)-2-Amino-3-mercaptopropanoate; (R)-2-Amino-3-mercaptopropanoic acid; (R)-cysteine; 2-Amino-3-mercaptopropanoate; 2-Amino-3-mercaptopropanoic acid; 2-Amino-3-mercaptopropionate; 2-Amino-3-mercaptopropionic acid; 3-mercapto-L-Alanine; acetylcysteine; alpha-amino-beta-thiolpropionic acid; B-mercaptoalanine; beta-mercaptoalanine; C; Carbocysteine; Cisteina; Cisteinum; Cys; Cystein; Cysteine; Cysteine hydrochloride; Cysteinum; e 920; e-920; e920; Free cysteine; Half cystine; Half-cystine; L cysteine; L-(+)-cysteine; L-2-Amino-3-mercaptopropanoate; L-2-Amino-3-mercaptopropanoic acid; L-2-amino-3-Mercaptopropionate; L-2-Amino-3-mercaptopropionic acid; L-cystein; L-cysteine; L-Zystein; Polycysteine; Thioserine; Zinc cysteinate

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