58291251
  -OEChem-05102422502D

 42 45  0     0  0  0  0  0  0999 V2000
    4.6783    1.1708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -0.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9519   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8819   -1.3660    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 11  2  0  0  0  0
  4 12  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 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 22  1  0  0  0  0
 15 34  1  0  0  0  0
 16 23  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58291251

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyh3gIwx7IIFAikAyRiRACD+KBhKjhImDw2bJgMJqLksZuGOCjkwBHo6AeQ0DIOYAAAAAAAAQDAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(4-vinylbenzyl)oxyphenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17NOS/c1-2-16-7-9-17(10-8-16)15-24-19-13-11-18(12-14-19)22-23-20-5-3-4-6-21(20)25-22/h2-14H,1,15H2

> <PUBCHEM_IUPAC_INCHIKEY>
PUPJASQKLNFYEX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.5

> <PUBCHEM_EXACT_MASS>
343.10308534

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
343.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC1=CC=C(C=C1)COC2=CC=C(C=C2)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC1=CC=C(C=C1)COC2=CC=C(C=C2)C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
50.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.10308534

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

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

$$$$