Mrv0541 02241211092D
18 17 0 0 0 0 999 V2000
-3.5733 -0.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8581 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8581 0.8252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7152 -0.4126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4290 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1442 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 -0.0014 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7152 1.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4290 0.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1442 1.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1442 -1.2378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1442 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7138 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 0.8252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5733 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 0.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 12 1 0 0 0 0
4 5 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
7 17 1 0 0 0 0
7 18 2 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
M END
> <DATABASE_ID>
FDB008547
> <DATABASE_NAME>
foodb
> <SMILES>
CS(=O)CC(NC(=O)CCC(N)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O6S/c1-18(17)4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)
> <INCHI_KEY>
MQEBEBZYRKXMDL-UHFFFAOYSA-N
> <FORMULA>
C9H16N2O6S
> <MOLECULAR_WEIGHT>
280.298
> <EXACT_MASS>
280.072906944
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
26.353336979716207
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-4-[(1-carboxy-2-methanesulfinylethyl)carbamoyl]butanoic acid
> <ALOGPS_LOGP>
-1.98
> <JCHEM_LOGP>
-5.608552325422516
> <ALOGPS_LOGS>
-1.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.4465552621675877
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4139689270232725
> <JCHEM_PKA_STRONGEST_BASIC>
9.11204188801493
> <JCHEM_POLAR_SURFACE_AREA>
146.79
> <JCHEM_REFRACTIVITY>
62.67550000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.33e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(1-carboxy-2-methanesulfinylethyl)carbamoyl]butanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB008547
> <GENERIC_NAME>
gamma-Glutamyl-S-methylcysteine sulfoxide
$$$$