69195688
  -OEChem-05062419062D

 38 40  0     0  0  0  0  0  0999 V2000
    9.1279   -3.0981    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.2933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.9028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530   -0.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530   -0.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    3.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028   -1.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028   -0.9675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    3.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530   -1.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530   -2.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648    2.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379    3.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910    3.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69195688

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
379

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MQBAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwRAAAABTAyh3goyx7IIFAikAyRiRACD+KBhKjhImDw27LgNJqLksZuGOCrkwBHq6Aew0BIOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-(3-bromopropoxy)-4-methoxy-phenyl]-5-fluoro-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-(3-bromopropoxy)-4-methoxyphenyl]-5-fluoro-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-(3-bromopropoxy)-4-methoxyphenyl]-5-fluoro-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
2-[3-(3-bromopropoxy)-4-methoxyphenyl]-5-fluoro-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-(3-bromanylpropoxy)-4-methoxy-phenyl]-5-fluoranyl-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-(3-bromopropoxy)-4-methoxy-phenyl]-5-fluoro-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15BrFNO2S/c1-21-14-5-3-11(9-15(14)22-8-2-7-18)17-20-13-10-12(19)4-6-16(13)23-17/h3-6,9-10H,2,7-8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GDQMVEXONUGRED-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
394.99909

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15BrFNO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
396.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NC3=C(S2)C=CC(=C3)F)OCCCBr

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NC3=C(S2)C=CC(=C3)F)OCCCBr

> <PUBCHEM_CACTVS_TPSA>
59.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.99909

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  17  8
13  14  8
13  18  8
14  19  8
15  17  8
18  21  8
19  22  8
2  14  8
2  9  8
21  22  8
6  13  8
6  9  8
7  10  8
7  15  8
8  10  8
8  12  8

$$$$