165189
  -OEChem-04262411592D

 24 24  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
    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
    5.9019    0.1681    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2839    0.1681    0.0000 C   0  0  3  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
    4.5929    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.5282    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
    8.5472    0.2192    0.0000 C   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
    4.1869   -0.4443    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
    5.0929   -1.0397    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
    7.8872    1.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075    0.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3556   -0.3705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1368    0.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387    0.8088    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  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
165189

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
151

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggIAACQCAAAAABAABAAAIGIAAACAAAggCAEQAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-propylthiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-propyl-4-thiazolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-propyl-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-propyl-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-propyl-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-propylthiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H13NO2S/c1-2-3-6-8-5(4-11-6)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
QIJPWSGHURHDHJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
175.06669983

> <PUBCHEM_MOLECULAR_FORMULA>
C7H13NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
175.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1NC(CS1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1NC(CS1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.06669983

> <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>
5  7  3
6  10  3

$$$$