5288574
  -OEChem-04262420122D

 36 36  0     1  0  0  0  0  0999 V2000
    5.0576    0.9537    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8040    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767   -1.5936    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7825   -1.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -0.5852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    0.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667    0.0026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7486    0.0026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3177   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0609    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7300   -0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917    1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5256   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -0.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -0.6097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074   -0.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -1.2052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    1.9537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    2.5737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    1.9537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    1.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    1.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    0.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692   -0.7953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1448   -0.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1907    0.0344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8525    1.5207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9769    1.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    0.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937    0.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  1  0  0  0
 10 15  1  1  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  6  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5288574

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAADWzFwASCCALAAggIAACQCAAAAABAABAAAIGIAAACABwggCAEQAAHMACwAAAAAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-thiazolidin-2-yl]-3-hydroxy-3-methyl-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-2-thiazolidinyl]-3-hydroxy-3-methylbutanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[(2<I>R</I>,4<I>S</I>)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-methyl-3-oxidanyl-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-thiazolidin-2-yl]-3-hydroxy-3-methyl-butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H19NO5S/c1-10(2,17)5(8(13)14)7-12-6(9(15)16)11(3,4)18-7/h5-7,12,17H,1-4H3,(H,13,14)(H,15,16)/p-1/t5-,6-,7+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MAATUKZAHQWKEG-LYFYHCNISA-M

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
276.09056885

> <PUBCHEM_MOLECULAR_FORMULA>
C11H18NO5S-

> <PUBCHEM_MOLECULAR_WEIGHT>
276.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(NC(S1)C(C(=O)[O-])C(C)(C)O)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)[O-])C(C)(C)O)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.09056885

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
10  15  5
11  18  6
9  19  5

$$$$