44370452
  -OEChem-05221317182D

 21 21  0     1  0  0  0  0  0999 V2000
    4.0032    1.1191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.1681    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3122    0.1681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0032    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    0.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092   -0.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384    1.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -1.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -0.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -0.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    0.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44370452

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggIAACQCAAAAABAABAAAIGIAAACAAAgACAEQAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R)-2-ethylthiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4R)-2-ethyl-4-thiazolidinecarboxylic acid

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R)-2-ethylthiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H11NO2S/c1-2-5-7-4(3-10-5)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RSZVGLFPGDKTDK-ROLXFIACSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
161.05105

> <PUBCHEM_MOLECULAR_FORMULA>
C6H11NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
161.22204

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1NC(CS1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1N[C@@H](CS1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.05105

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5  11  3
6  9  5

$$$$