68297322
  -OEChem-04182421412D

 38 40  0     0  0  0  0  0  0999 V2000
   12.2619   -2.1651    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.3717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -1.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -1.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -1.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -0.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -2.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -2.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249    1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68297322

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
347

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgRAAAABTAyh3gIyx7IIFAikAyRiRACD+KBhKjhImDw27LgNJqLksZuGOCrkwBHq6Aew0BIOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16BrNO2S/c1-20-15-11-12(7-8-14(15)21-10-4-9-18)17-19-13-5-2-3-6-16(13)22-17/h2-3,5-8,11H,4,9-10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MZRKFWJOYGHNHF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.3

> <PUBCHEM_EXACT_MASS>
377.00851

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16BrNO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
378.3

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

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

> <PUBCHEM_CACTVS_TPSA>
59.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.00851

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11  15  8
13  14  8
13  17  8
14  18  8
17  20  8
18  21  8
2  13  8
2  8  8
20  21  8
5  14  8
5  8  8
6  10  8
6  11  8
7  15  8
7  9  8
9  10  8

$$$$