60791402
  -OEChem-04172422272D

 27 29  0     1  0  0  0  0  0999 V2000
    5.5443   -1.4208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.6160    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9939   -0.1160    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9939   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674   -0.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5555    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7819   -1.6986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6045   -1.2237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  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  8  2  0  0  0  0
  4 10  1  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 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60791402

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAGAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQACAAADQiB3gAyybIIEgisAyTyTACD8KBhCjhImD0wZJgIILLgkZGEYAhkgADoyAe8kQIOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-methyl-1,3-benzothiazol-2-yl)cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(5-methyl-1,3-benzothiazol-2-yl)-1-cyclopropanecarboxylic acid

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-methyl-1,3-benzothiazol-2-yl)cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11NO2S/c1-6-2-3-10-9(4-6)13-11(16-10)7-5-8(7)12(14)15/h2-4,7-8H,5H2,1H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
HXIGDEUDELCIEP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
233.05104977

> <PUBCHEM_MOLECULAR_FORMULA>
C12H11NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
233.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)SC(=N2)C3CC3C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)SC(=N2)C3CC3C(=O)O

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
233.05104977

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1  11  8
1  8  8
10  11  8
10  12  8
11  13  8
12  14  8
13  15  8
14  15  8
4  10  8
4  8  8
5  8  3
6  9  3

$$$$