70055086
  -OEChem-05142405022D

 22 22  0     1  0  0  0  0  0999 V2000
    5.9543    1.1191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -0.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.1681    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2633    0.1681    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9543    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -0.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017    0.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191    1.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478    1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -1.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -0.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -0.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    0.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.8088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.3705    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 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  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 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70055086

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
153

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjlwAaCCALABggIAACQCAAAAABAABAAAIGIAAACEAAgACABAAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(hydroxymethyl)thiazolidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)-4-thiazolidinecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-(hydroxymethyl)-1,3-thiazolidine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-(hydroxymethyl)-1,3-thiazolidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-(hydroxymethyl)-1,3-thiazolidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylolthiazolidine-4-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H11NO3S/c1-10-6(9)4-3-11-5(2-8)7-4/h4-5,7-8H,2-3H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZQUICERGOIQMBT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
177.04596439

> <PUBCHEM_MOLECULAR_FORMULA>
C6H11NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
177.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1CSC(N1)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1CSC(N1)CO

> <PUBCHEM_CACTVS_TPSA>
83.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.04596439

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  3
7  9  3

$$$$