Mrv0541 02241210262D
22 21 0 0 0 0 999 V2000
-1.8467 -2.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5034 -2.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2422 -2.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5034 2.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5034 1.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2422 1.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2422 -0.7795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5034 -1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7646 -0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1079 -1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3690 -0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6153 -0.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4511 0.5332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1079 0.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8467 0.4511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7646 1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1079 1.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0258 2.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3690 -1.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0258 -0.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7646 -1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5034 -0.8616 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 19 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019375
> <DATABASE_NAME>
foodb
> <SMILES>
NC(CCC(=O)NC(CS)C(=O)NC(CO)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O7S/c12-5(10(18)19)1-2-8(16)13-7(4-22)9(17)14-6(3-15)11(20)21/h5-7,15,22H,1-4,12H2,(H,13,16)(H,14,17)(H,18,19)(H,20,21)
> <INCHI_KEY>
QWHVIVGONDEFNH-UHFFFAOYSA-N
> <FORMULA>
C11H19N3O7S
> <MOLECULAR_WEIGHT>
337.349
> <EXACT_MASS>
337.094370667
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
31.476715572075054
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-4-({1-[(1-carboxy-2-hydroxyethyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid
> <ALOGPS_LOGP>
-2.99
> <JCHEM_LOGP>
-5.381531201861926
> <ALOGPS_LOGS>
-2.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.620959535071118
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.934159090868722
> <JCHEM_PKA_STRONGEST_BASIC>
9.223391930168454
> <JCHEM_POLAR_SURFACE_AREA>
179.04999999999998
> <JCHEM_REFRACTIVITY>
75.1525
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.17e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-({1-[(1-carboxy-2-hydroxyethyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019375
> <GENERIC_NAME>
gamma-Glutamylcysteinylserine
$$$$