66025963
  -OEChem-04262419472D

 24 25  0     0  0  0  0  0  0999 V2000
    6.2518   -0.6841    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    0.6240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518    0.8548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518    0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435    0.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    1.5818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    1.8345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256    1.1286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -0.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828   -0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874    1.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203   -0.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6016   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2035    0.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  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 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  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
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 11  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66025963

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
228

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAGAAAAWAAAAAAAAAAAAAAAAABgAAAHgQACAAADgDB0gQuiRIIEgisABD3TAAA8KBxCDhAUA04QAgAIBJgkQCEQAAEgADgQAGYEQIPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H11NO2S/c1-6-10-5-7(13-6)4-9(2-3-9)8(11)12/h5H,2-4H2,1H3,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
ABKZOAYFIAOLIH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
197.05104977

> <PUBCHEM_MOLECULAR_FORMULA>
C9H11NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
197.26

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

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

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
197.05104977

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  10  8
1  12  8
10  11  8
4  11  8
4  12  8

$$$$