Mrv0541 02231219572D          

 22 21  0  0  1  0            999 V2000
   23.6924  -18.8256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.9780  -18.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1214  -16.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4055  -17.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1200  -18.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9793  -17.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2649  -18.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9780  -20.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6924  -17.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8345  -16.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8359  -17.5881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6924  -19.6507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5490  -17.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4069  -17.5881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2634  -17.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8345  -17.1756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9780  -17.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4069  -18.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1214  -17.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1200  -17.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5504  -17.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2649  -17.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 20  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  1  0  0  0  0
  7 22  2  0  0  0  0
  8 12  2  0  0  0  0
 14  9  1  6  0  0  0
  9 17  1  0  0  0  0
 16 10  1  1  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004645

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1

> <INCHI_KEY>
HYHSBSXUHZOYLX-WDSKDSINSA-N

> <FORMULA>
C10H16N4O7S

> <MOLECULAR_WEIGHT>
336.322

> <EXACT_MASS>
336.073969576

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.770956222942296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-(nitrososulfanyl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-4.687953858368059

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.281096912109171

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6027607791003176

> <JCHEM_PKA_STRONGEST_BASIC>
9.310262198856327

> <JCHEM_POLAR_SURFACE_AREA>
188.25

> <JCHEM_REFRACTIVITY>
74.4843

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrosoglutathione

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004645

> <GENERIC_NAME>
S-Nitrosoglutathione

> <SYNONYMS>
Glutathione thionitrite; GSNO; n-(n-l-gamma-glutamyl-s-nitroso-l-cysteinyl)glycine; Nitrosoglutathione; SNOG

$$$$