104858
  -OEChem-04192404402D

 38 37  0     1  0  0  0  0  0999 V2000
    7.7331   -0.9050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    0.7850    0.0000 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
 14  9  1  6  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 16 10  1  1  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
> <PUBCHEM_COMPOUND_CID>
104858

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
445

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQUSAAACCjFwASACALAAgAJAAGQGAAAAAAAAAAAAIGIAAACQBIAgCAUQAAEFgCQAACcFwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-1-(nitrososulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(nitrosothio)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-5-[[(2<I>R</I>)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-3-nitrososulfanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-2-keto-1-[(nitrosothio)methyl]ethyl]amino]-5-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
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

> <PUBCHEM_IUPAC_INCHIKEY>
HYHSBSXUHZOYLX-WDSKDSINSA-N

> <PUBCHEM_XLOGP3_AA>
-4.8

> <PUBCHEM_EXACT_MASS>
336.07397004

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16N4O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
336.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
214

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.07397004

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  10  5
14  9  6

$$$$