69195685
  -OEChem-04252401302D

 38 40  0     1  0  0  0  0  0999 V2000
    7.6279   -0.9330    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.4698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.9330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1279    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3179   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028   -2.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028   -1.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0910   -2.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3179   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648    2.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379    3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910    2.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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
 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 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 19 31  1  0  0  0  0
 20 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>
69195685

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MQBAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwRAAAABTAyh3goyx7IIFAikAyRiRACD+KBhKjhImDw27LgNJqLksZuGOCrkwBHq6Aew0BIOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15BrFNO2S/c1-3-16(18)22-14-8-10(4-6-13(14)21-2)17-20-12-9-11(19)5-7-15(12)23-17/h4-9,16H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LLAGAXWGZGURFD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
394.99909

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15BrFNO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
396.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(OC1=C(C=CC(=C1)C2=NC3=C(S2)C=CC(=C3)F)OC)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(OC1=C(C=CC(=C1)C2=NC3=C(S2)C=CC(=C3)F)OC)Br

> <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>
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>
11  1  3
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

$$$$