68279343
  -OEChem-05082411332D

 38 41  0     0  0  0  0  0  0999 V2000
    4.6783    2.4698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    0.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    1.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  2  0  0  0  0
 11 27  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  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 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68279343

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
371

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6IABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyh3gIwx7IIFAikAyRiRACD+KBhKjhImDw2bJgMJqLksZuGOCjkwBHo6AewwDAOAAABAAAAAQAAAAIAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-benzyloxyphenyl)-1,3-benzothiazole

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-phenylmethoxyphenyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-benzoxyphenyl)-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15NOS/c1-2-7-15(8-3-1)14-22-17-10-6-9-16(13-17)20-21-18-11-4-5-12-19(18)23-20/h1-13H,14H2

> <PUBCHEM_IUPAC_INCHIKEY>
ACNHQLPZRHWIAD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.7

> <PUBCHEM_EXACT_MASS>
317.08743528

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
317.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
50.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.08743528

> <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>
1  5  8
1  6  8
11  14  8
12  19  8
12  20  8
13  14  8
15  17  8
16  18  8
17  18  8
19  21  8
20  22  8
21  23  8
22  23  8
3  5  8
3  7  8
4  11  8
4  9  8
6  15  8
6  7  8
7  16  8
8  13  8
8  9  8

$$$$