58191906
  -OEChem-04252402042D

 41 44  0     0  0  0  0  0  0999 V2000
    4.6783    0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  7 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58191906

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
397

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyh3gIyx7IIFAikAyRiRACD+KBhKjhImDw2bJgMJqLksZuGOCjkwBHo6AeQ0GIOIAACAAAIAQBAAAQAABACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-benzyloxy-3-methyl-phenyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-methyl-4-phenylmethoxyphenyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-methyl-4-phenylmethoxyphenyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
2-(3-methyl-4-phenylmethoxyphenyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-methyl-4-phenylmethoxy-phenyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-benzoxy-3-methyl-phenyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17NOS/c1-15-13-17(21-22-18-9-5-6-10-20(18)24-21)11-12-19(15)23-14-16-7-3-2-4-8-16/h2-13H,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ATLRYEGTYXNWFA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.1

> <PUBCHEM_EXACT_MASS>
331.10308534

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
331.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)OCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)OCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
50.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.10308534

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1  11  8
1  8  8
11  12  8
11  16  8
12  17  8
15  20  8
15  21  8
16  18  8
17  19  8
18  19  8
20  22  8
21  23  8
22  24  8
23  24  8
3  12  8
3  8  8
4  7  8
4  9  8
5  6  8
5  7  8
6  10  8
9  10  8

$$$$