58427749
  -OEChem-05082421362D

 32 34  0     0  0  0  0  0  0999 V2000
    9.8744    0.0547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -1.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4580   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  3  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58427749

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIyx7IIFAi0ByRiRACD+KBhKjhImDw2bJgMJqLksZuGOCjkwBHo6AewwDAOQEAABAAAAQCAgAAIAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(p-tolylmethoxy)-1,3-benzothiazole-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(4-methylphenyl)methoxy]-1,3-benzothiazole-2-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[(4-methylphenyl)methoxy]-1,3-benzothiazole-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
6-[(4-methylphenyl)methoxy]-1,3-benzothiazole-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(4-methylphenyl)methoxy]-1,3-benzothiazole-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(4-methylbenzyl)oxy-1,3-benzothiazole-2-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12N2OS/c1-11-2-4-12(5-3-11)10-19-13-6-7-14-15(8-13)20-16(9-17)18-14/h2-8H,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NXWIKXHAECFNDZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
280.06703418

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
280.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)COC2=CC3=C(C=C2)N=C(S3)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)COC2=CC3=C(C=C2)N=C(S3)C#N

> <PUBCHEM_CACTVS_TPSA>
74.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.06703418

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  19  8
1  8  8
11  16  8
12  17  8
13  16  8
13  17  8
14  15  8
3  19  8
3  9  8
5  11  8
5  12  8
7  10  8
7  14  8
8  10  8
8  9  8
9  15  8

$$$$