60698831
  -OEChem-04192411542D

 34 36  0     0  0  0  0  0  0999 V2000
    4.6783    1.2377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    0.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249   -1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  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  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  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 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  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>
60698831

> <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+KBlKjhImD02bNgOJrLktZuHeSjkwBH4+YfayDCOQAABAAAIAQCAAAIAABACAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
FBBOCRHGVGKFFB-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=C(C=C(C=C1)C(=O)O)OCC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=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  10  8
1  9  8
10  11  8
10  17  8
11  18  8
12  13  8
13  15  8
14  15  8
17  19  8
18  20  8
19  20  8
5  11  8
5  9  8
6  12  8
6  7  8
7  14  8

$$$$