143
Mrv1652309032023532D
20 19 0 0 1 0 999 V2000
6.3799 -1.1096 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.6655 -0.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8089 1.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 0.5404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -0.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6668 0.5404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9524 -0.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3799 0.5404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5234 0.1279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0944 0.1279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5220 0.5404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6655 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0944 -0.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8089 0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2379 0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9524 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 15 2 0 0 0 0
3 17 2 0 0 0 0
4 18 1 0 0 0 0
5 18 2 0 0 0 0
6 20 1 0 0 0 0
7 20 2 0 0 0 0
13 8 1 6 0 0 0
8 15 1 0 0 0 0
14 9 1 1 0 0 0
10 17 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
19 20 1 0 0 0 0
M END
> <DATABASE_ID>
BMDB0000125
> <DATABASE_NAME>
bmdb
> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
> <INCHI_KEY>
RWSXRVCMGQZWBV-WDSKDSINSA-N
> <FORMULA>
C10H17N3O6S
> <MOLECULAR_WEIGHT>
307.323
> <EXACT_MASS>
307.083805981
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
29.11283212542198
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}butanoic acid
> <ALOGPS_LOGP>
-2.74
> <JCHEM_LOGP>
-4.88467621618675
> <ALOGPS_LOGS>
-2.54
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.737311352465548
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9364037247697885
> <JCHEM_PKA_STRONGEST_BASIC>
9.223740958320658
> <JCHEM_POLAR_SURFACE_AREA>
158.82000000000002
> <JCHEM_REFRACTIVITY>
69.11490000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.79e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
glutathione
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0000125
> <GENERIC_NAME>
Glutathione
> <SYNONYMS>
5-L-Glutamyl-L-cysteinylglycine; Agifutol S; Bakezyme RX; Copren; Deltathione; gamma-Glutamylcysteinylglycine; gamma-L-glutamyl-L-cysteinyl-glycine; gamma-L-Glutamyl-L-cysteinylglycine; Glutathion; Glutathione; Glutathione red; Glutathione reduced; Glutathione-SH; Glutatiol; Glutatione; Glutide; Glutinal; GSH; Isethion; L-g-glutamyl-L-cysteinyl-glycine; L-gamma-glutamyl-L-cysteinyl-glycine; L-gamma-glutamyl-L-cysteinylglycine; L-glutamyl-L-cysteinylglycine; L-Glutathione; L-Glutathione reduce; Ledac; Neuthion; red. glutathione; Reduced glutathione; Tathion; Tathione; Triptide
$$$$