104858
  -OEChem-06022316073D

 38 37  0     1  0  0  0  0  0999 V2000
    1.6933    2.0753    0.2889 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -0.5497   -2.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -1.6407    0.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6233    0.1360    2.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8701    1.3481    0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187    0.3504    0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375   -1.2541    1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    4.4161    0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118   -0.4816   -0.2644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3648   -0.9542   -0.5995 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437   -1.1926   -0.7335 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926    3.4466   -0.6520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -0.7241   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -0.3847   -0.9248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5978   -0.6405   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304   -0.8824    0.1861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4113   -0.5566   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689    1.0648   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074   -1.1482   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700    0.3162    1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -1.8376   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166   -0.9064    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025   -1.5715   -1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0509    0.1799   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -0.9080   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676   -1.5235    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683    0.2497    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -1.7950    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290   -0.4705    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    1.0913   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869    1.5291   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1529   -1.1418    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3151   -1.7447   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -0.7771   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178   -2.1997   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620   -2.6760    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7058    0.9190    2.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    0.9362    1.3329 H   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
  4 37  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  1  0  0  0  0
  6 38  1  0  0  0  0
  7 22  2  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17877

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HYHSBSXUHZOYLX-WDSKDSINSA-N/SDF?record_type=3d

> <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>
336.32

> <EXACT_MASS>
336.073970045

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9627611433414778

> <JCHEM_AVERAGE_POLARIZABILITY>
30.917916487224744

> <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

> <JCHEM_LOGP>
-4.753880095583169

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_POLAR_SURFACE_AREA>
188.24999999999997

> <JCHEM_REFRACTIVITY>
74.48429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nitrosoglutathione

> <JCHEM_VEBER_RULE>
0

$$$$