65194351
  -OEChem-05082405472D

 27 28  0     0  0  0  0  0  0999 V2000
    6.5654   -0.8069    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -0.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -1.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    0.7319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    0.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9881    1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053   -0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930   -0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563   -0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3744   -0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3254   -0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920    0.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461    1.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    0.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274    1.9681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -0.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964   -1.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7009    1.2335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1338   -1.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151   -0.7198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5170    0.0615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  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 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65194351

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAABgAWAAAAAAAAAAAAAAAAABgAAAHgQACAAADgDB0gQuiRIIEgisABD3TAAA8KBxCDhAUA04QAgAIBJgkQCEQAAEgADgQAGYkQIPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2-methylthiazol-5-yl)methyl]cyclobutanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2-methyl-5-thiazolyl)methyl]-1-cyclobutanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclobutane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclobutane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclobutane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2-methylthiazol-5-yl)methyl]cyclobutanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13NO2S/c1-7-11-6-8(14-7)5-10(9(12)13)3-2-4-10/h6H,2-5H2,1H3,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
VZUSYCCICZGCFU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
211.06669983

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
211.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C(S1)CC2(CCC2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C(S1)CC2(CCC2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
211.06669983

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1  11  8
1  13  8
11  12  8
4  12  8
4  13  8

$$$$