60651688
  -OEChem-05142413212D

 34 36  0     0  0  0  0  0  0999 V2000
    4.6783    2.3052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.7126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    2.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819    0.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    2.0565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719    2.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249    2.6765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 21  1  0  0  0  0
  3 34  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60651688

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
379

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAyh3gIyz7IIFgisAyTyTASD+KBlKjhImD02bNgOJ7bktZuHeWjl4BH4+YeYyDCOQAABAAAIAQCAAAIAABACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1,3-benzothiazol-2-ylmethoxy)-4-methyl-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,3-benzothiazol-2-ylmethoxy)-4-methylbenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1,3-benzothiazol-2-ylmethoxy)-4-methylbenzoic acid

> <PUBCHEM_IUPAC_NAME>
2-(1,3-benzothiazol-2-ylmethoxy)-4-methylbenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1,3-benzothiazol-2-ylmethoxy)-4-methyl-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,3-benzothiazol-2-ylmethoxy)-4-methyl-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13NO3S/c1-10-6-7-11(16(18)19)13(8-10)20-9-15-17-12-4-2-3-5-14(12)21-15/h2-8H,9H2,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
IBCSXPRRTUYAFN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
299.06161445

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
299.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C(=O)O)OCC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C(=O)O)OCC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
87.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.06161445

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  8  8
1  9  8
10  17  8
11  14  8
12  13  8
12  15  8
14  15  8
16  19  8
17  20  8
19  20  8
5  10  8
5  8  8
6  11  8
6  13  8
9  10  8
9  16  8

$$$$