68297585
  -OEChem-04232403182D

 37 39  0     0  0  0  0  0  0999 V2000
   12.7619   -1.7990    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    0.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -1.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68297585

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IABAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgRAAAABTAyh3gIwx7IIFAikAyRiRACD+KBhKjhImDw2bLgMJqLksZuGOCjkwBHo6AeQ0AIOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(4-bromobutoxy)phenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(4-bromobutoxy)phenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(4-bromobutoxy)phenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
2-[4-(4-bromobutoxy)phenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(4-bromanylbutoxy)phenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(4-bromobutoxy)phenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16BrNOS/c18-11-3-4-12-20-14-9-7-13(8-10-14)17-19-15-5-1-2-6-16(15)21-17/h1-2,5-10H,3-4,11-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
YSWXKXCTOVEKND-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.7

> <PUBCHEM_EXACT_MASS>
361.01360

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16BrNOS

> <PUBCHEM_MOLECULAR_WEIGHT>
362.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)OCCCCBr

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)OCCCCBr

> <PUBCHEM_CACTVS_TPSA>
50.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.01360

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  13  8
12  18  8
13  19  8
14  16  8
15  17  8
18  20  8
19  21  8
2  10  8
2  12  8
20  21  8
4  10  8
4  13  8
8  14  8
8  15  8
9  16  8
9  17  8

$$$$