54195643
  -OEChem-04262416032D

 27 27  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
    6.8530   -0.1410    0.0000 C   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
    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
    8.5472    0.2192    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
    9.2903    0.8883    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
    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
    4.1869   -0.4443    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
    8.2561   -0.3283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0357   -0.1626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    0.4275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7510    1.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8754    1.3490    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 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  7 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54195643

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
163

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggIAACQCAAAAABAABAAAIGIAAACAAIggCAEQAAAEACwAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H15NO2S/c1-2-3-4-7-9-6(5-12-7)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11)/t6-,7?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PLPKWDIJKMEYHO-PKPIPKONSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
189.08234989

> <PUBCHEM_MOLECULAR_FORMULA>
C8H15NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
189.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1NC(CS1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1N[C@@H](CS1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.08234989

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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  6  3
7  11  6

$$$$