6613
  -OEChem-05302104162D

 32 31  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
   10.3312    0.0950    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
    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
    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
    5.6720    1.4050    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
    2.0000   -0.7150    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
   10.8681   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 26  1  0  0  0  0
  2  9  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  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 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 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
 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
M  END
> <PUBCHEM_COMPOUND_CID>
6613

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
239

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADhThgAYCCALAAgAIAAGQGAIAAAAAAAAAAIFIAAACEBgAgAAEQAAHFgCQAAAiAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GHOKWGTUZJEAQD-ZETCQYMHSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
219.11067264

> <PUBCHEM_MOLECULAR_FORMULA>
C9H17NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
219.23

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

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

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.11067264

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  5

$$$$
