4472508
  -OEChem-05062401132D

 37 37  0     1  0  0  0  0  0999 V2000
    5.0576    1.0768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8040    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767   -1.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    0.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825   -1.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -0.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667    0.1258    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7486    0.1258    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3177   -0.1832    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0609    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    1.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5256   -1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7300   -0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917    1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636   -0.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -0.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074   -0.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -1.0820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    2.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    2.6968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    2.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    1.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    1.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    0.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692   -0.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1448   -0.7180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1907    0.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8525    1.6439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9769    1.6898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    0.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937    0.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6056   -2.0768    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 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  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  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  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
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4472508

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAADWzFwASCCALAAggIAACQCAAAAABAABAAAIGIAAACABwggCAEQAAHMACwAAAAAAAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-carboxy-2-hydroxy-2-methyl-propyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-carboxy-2-hydroxy-2-methylpropyl)-5,5-dimethyl-4-thiazolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1-carboxy-2-hydroxy-2-methylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(1-carboxy-2-hydroxy-2-methylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,5-dimethyl-2-[3-methyl-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-carboxy-2-hydroxy-2-methyl-propyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid

> <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)

> <PUBCHEM_IUPAC_INCHIKEY>
MAATUKZAHQWKEG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.2

> <PUBCHEM_EXACT_MASS>
277.09839388

> <PUBCHEM_MOLECULAR_FORMULA>
C11H19NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
277.34

> <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(NC(S1)C(C(=O)O)C(C)(C)O)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.09839388

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  3
11  12  3
9  7  3

$$$$