68297126
  -OEChem-05102401052D

 41 43  0     0  0  0  0  0  0999 V2000
    7.7619    3.5311    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.7264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.9330    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    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.5311    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
    6.7619   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368    0.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368    1.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869    0.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -0.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869    2.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869    1.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.1281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -3.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368    2.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368    3.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -3.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249   -3.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -3.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -3.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  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 15  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 30  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  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 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68297126

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
360

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgRAAAABTAyh3gIyx7IIFAikAyRiRACD+KBhKjhImDw27LgNJqLksZuGOCrkwBHq6Aew0BIOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18BrNO2S/c1-21-15-9-8-13(12-16(15)22-11-5-4-10-19)18-20-14-6-2-3-7-17(14)23-18/h2-3,6-9,12H,4-5,10-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FLYOKPWWFMZAGE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.7

> <PUBCHEM_EXACT_MASS>
391.02416

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18BrNO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
392.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)OCCCCBr

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)OCCCCBr

> <PUBCHEM_CACTVS_TPSA>
59.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.02416

> <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>
10  11  8
10  13  8
13  18  8
14  18  8
16  17  8
16  19  8
17  20  8
19  21  8
2  12  8
2  16  8
20  22  8
21  22  8
5  12  8
5  17  8
9  11  8
9  14  8

$$$$