1712084
  -OEChem-09062604212D

 35 34  0     1  0  0  0  0  0999 V2000
    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
   11.1972   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0950    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
    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  1  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
   10.3312    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
    9.0666   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 29  1  0  0  0  0
  2  9  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  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
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1712084

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
252

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADhThgAYCCALAAgAIAAGQGAIAAAAAAAAAAIFIAAACEBAAgAAEQAAFFgCQAAAmAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(2S)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(2S)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[(2<I>S</I>)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(2S)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(2S)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SBBDHANTMHIRGW-MRVPVSSYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
233.12632271

> <PUBCHEM_MOLECULAR_FORMULA>
C10H19NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
233.26

> <PUBCHEM_SMILES>
CC(C)(CO)[C@@H](C(=O)NCCCC(=O)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(C)(CO)C(C(=O)NCCCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
233.12632271

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
8  1  6

$$$$
