62932951
  -OEChem-05072412552D

 29 30  0     1  0  0  0  0  0999 V2000
    5.5443   -0.0057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202    0.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -1.4700    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 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62932951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMQBAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHwQACAAADQiB1ggyybIIEgisASTyTACD8KBhCjhImD0wZJgIILLgkZGEYAhkgADoyAeYEQIKAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(5-fluoro-1,3-benzothiazol-2-yl)-3-methyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylbutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(5-fluoranyl-1,3-benzothiazol-2-yl)-3-methyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(5-fluoro-1,3-benzothiazol-2-yl)-3-methyl-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12FNO2S/c1-7(5-12(15)16)4-11-14-9-6-8(13)2-3-10(9)17-11/h2-3,6-7H,4-5H2,1H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
RXUGCJMKJUETAW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
253.05727796

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12FNO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
253.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=NC2=C(S1)C=CC(=C2)F)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC1=NC2=C(S1)C=CC(=C2)F)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.05727796

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1  10  8
1  12  8
11  12  8
11  14  8
12  15  8
14  16  8
15  17  8
16  17  8
5  10  8
5  11  8
6  9  3

$$$$