67653690
  -OEChem-05102423002D

 36 38  0     0  0  0  0  0  0999 V2000
    5.5443    1.4948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2996    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -3.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    3.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    2.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    2.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    2.5116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    2.9101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530   -0.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530   -1.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079    0.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    1.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -0.8355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1028   -2.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1028   -1.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479    0.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -4.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 24  1  0  0  0  0
  5 36  1  0  0  0  0
  6 24  2  0  0  0  0
  7 13  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 24  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67653690

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwQACAAADAiB3ggwybIIEgisAyTyTACD8KBhCDgImDUwRJgIIDLgkZGEYAhkgADoyAeYyOCOAAACAAAAAQAAAAQAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3-[[4,5,7-tris(fluoranyl)-1,3-benzothiazol-2-yl]methyl]phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]phenyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12F3NO2S/c18-11-8-12(19)17-16(15(11)20)21-13(24-17)7-10-3-1-2-9(6-10)4-5-14(22)23/h1-3,6,8H,4-5,7H2,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
QALXHNKRWOZXBL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
351.05408429

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12F3NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
351.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)CC2=NC3=C(C(=CC(=C3S2)F)F)F)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)CC2=NC3=C(C(=CC(=C3S2)F)F)F)CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.05408429

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  13  8
1  17  8
10  12  8
10  15  8
14  19  8
15  19  8
16  17  8
16  20  8
17  21  8
20  22  8
21  23  8
22  23  8
7  13  8
7  16  8
9  12  8
9  14  8

$$$$