Mrv0541 08131209222D          

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M  END
> <DATABASE_ID>
M2MDB000876

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C2=C(C=CC=C2N(=O)=O)C=CC1([H])O)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(26)23-12(19(29)22-8-16(27)28)9-34-18-14(25)6-4-10-2-1-3-13(17(10)18)24(32)33/h1-4,6,11-12,14,18,25H,5,7-9,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/t11-,12-,14?,18?/m0/s1

> <INCHI_KEY>
RQCSOWVLCHNLLC-WXFCVCCESA-N

> <FORMULA>
C20H24N4O9S

> <MOLECULAR_WEIGHT>
496.491

> <EXACT_MASS>
496.126399076

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.25507408886685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-[(2-hydroxy-8-nitro-1,2-dihydronaphthalen-1-yl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-1.7725873344517407

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.349777723418286

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8266226680674684

> <JCHEM_PKA_STRONGEST_BASIC>
9.537181372303202

> <JCHEM_POLAR_SURFACE_AREA>
231.84999999999994

> <JCHEM_REFRACTIVITY>
121.42789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-[(2-hydroxy-8-nitro-1,2-dihydronaphthalen-1-yl)sulfanyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20027

> <GENERIC_NAME>
1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene

$$$$