Mrv0541 08131209322D
25 24 0 0 0 0 999 V2000
4.4783 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7638 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1927 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6204 0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0493 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 -1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9072 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1927 1.9520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 -0.5230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7638 -1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 -2.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 -0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6217 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9072 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 0.7145 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.1927 0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 3 1 0 0 0 0
7 1 1 0 0 0 0
8 6 1 0 0 0 0
9 2 1 0 0 0 0
10 5 1 0 0 0 0
11 8 1 0 0 0 0
12 7 1 0 0 0 0
7 13 1 1 0 0 0
14 5 1 4 0 0 0
14 11 2 0 0 0 0
8 15 1 1 0 0 0
15 9 2 0 0 0 0
16 3 2 0 0 0 0
9 17 1 4 0 0 0
18 10 2 0 0 0 0
19 10 1 0 0 0 0
20 11 1 0 0 0 0
21 12 2 0 0 0 0
22 12 1 0 0 0 0
23 4 1 0 0 0 0
23 6 1 0 0 0 0
7 24 1 1 0 0 0
8 25 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB001035
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CSCC=O)C(O)=NCC(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H19N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h3,7-8H,1-2,4-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1
> <INCHI_KEY>
VKLQBAQSSOPXGF-YUMQZZPRSA-N
> <FORMULA>
C12H19N3O7S
> <MOLECULAR_WEIGHT>
349.36
> <EXACT_MASS>
349.094370667
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
33.850632714377696
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-oxoethyl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid
> <ALOGPS_LOGP>
-2.59
> <JCHEM_LOGP>
-3.864897705231508
> <ALOGPS_LOGS>
-3.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.675460862044939
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9148908954198953
> <JCHEM_PKA_STRONGEST_BASIC>
9.538644202326036
> <JCHEM_POLAR_SURFACE_AREA>
182.87
> <JCHEM_REFRACTIVITY>
80.1161
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.88e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
S-(formylmethyl)glutathione
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20189
> <GENERIC_NAME>
S-(Formylmethyl)glutathione
$$$$