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>
BMDB0000574
> <DATABASE_NAME>
bmdb
> <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
> <BMDB_ID>
BMDB0000574
> <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; (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; Carbocysteine; Cisteina; Cisteinum; Cystein; Cysteine; Cysteinum; Free cysteine; Half-cystine; L cysteine; L-(+)-cysteine; L-2-Amino-3-mercaptopropanoate; L-2-Amino-3-mercaptopropanoic acid; L-2-Amino-3-mercaptopropionic acid; L-cystein; L-cysteine; Polycysteine; Thioserine
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