439322
  -OEChem-05302104222D

 40 39  0     1  0  0  0  0  0999 V2000
   12.9292   -0.4050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    0.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -1.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -0.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 40  1  0  0  0  0
  9  2  1  1  0  0  0
  2 31  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439322

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
284

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAADhTlwAaCAALAAgQIAAEQEAIAAAAAAAAAAIFIAAACEBgAwAAEQAAFFgCQAAAiAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2,4-dihydroxy-N-[3-(2-mercaptoethylamino)-3-oxopropyl]-3,3-dimethylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2,4-dihydroxy-3,3-dimethyl-<I>N</I>-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide

> <PUBCHEM_IUPAC_NAME>
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-3,3-dimethyl-2,4-bis(oxidanyl)-N-[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2,4-dihydroxy-N-[3-keto-3-(2-mercaptoethylamino)propyl]-3,3-dimethyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZNXZGRMVNNHPCA-VIFPVBQESA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
278.13002836

> <PUBCHEM_MOLECULAR_FORMULA>
C11H22N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
278.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CO)C(C(=O)NCCC(=O)NCCS)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O

> <PUBCHEM_CACTVS_TPSA>
99.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.13002836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
9  2  5

$$$$
