62965837
  -OEChem-05102420592D

 30 30  0     1  0  0  0  0  0999 V2000
    5.5929    1.0430    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -0.4958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019    0.0920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2839    0.0920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5929    1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2652   -0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270    1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5619   -0.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415   -0.5988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989   -0.5204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.5204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -1.1158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    1.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7541    0.6604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    1.5361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    1.5820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8045   -0.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6801   -0.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.1238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3877    1.6101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5121    1.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  6  0  0  0
  8 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62965837

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAADijFwASCCALAAggIAACQCAAAAABAABAAAIGIAAACAAAggCAEQAAAEACwAAAAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H17NO2S/c1-9(2,3)4-7-10-6(5-13-7)8(11)12/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WBGSEGFGHVFBQZ-PKPIPKONSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
203.09799996

> <PUBCHEM_MOLECULAR_FORMULA>
C9H17NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
203.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)CC1NC(CS1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)CC1N[C@@H](CS1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
203.09799996

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
7  6  3
8  13  6

$$$$