45082511
  -OEChem-04262412122D

 19 19  0     1  0  0  0  0  0999 V2000
    5.5929    1.1191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -0.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839    0.1681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9019    0.1681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5929    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989   -0.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    1.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -1.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5619   -0.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415   -0.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858    0.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  6  0  0  0
  6 11  1  0  0  0  0
  7  9  1  1  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45082511

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
141

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjlwAaACALAAggIAACQCAAAAABAABAAAIGIAAACEAAgACAAQAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,4R)-2-(hydroxymethyl)thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,4R)-2-(hydroxymethyl)-4-thiazolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,4<I>R</I>)-2-(hydroxymethyl)-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,4R)-2-(hydroxymethyl)-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,4R)-2-(hydroxymethyl)-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4R)-2-methylolthiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H9NO3S/c7-1-4-6-3(2-10-4)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MYNHZTBPRLMLMR-IMJSIDKUSA-N

> <PUBCHEM_XLOGP3_AA>
-3

> <PUBCHEM_EXACT_MASS>
163.03031432

> <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
163.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(NC(S1)CO)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](N[C@@H](S1)CO)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
94.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
163.03031432

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
6  10  6
7  9  5

$$$$