67335796
  -OEChem-04242411382D

 34 36  0     0  0  0  0  0  0999 V2000
    4.6783    1.6038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988    0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249    1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67335796

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
379

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyB3gIyz7IIFAisAyTyTACD+KBlKjhImD02bNgMJrLktZuMMShkwBFI6YfayLCOgAABAAAYAQAAAAIAADACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-(1,3-benzothiazol-2-yloxy)-2-methyl-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1,3-benzothiazol-2-yloxy)-2-methylbenzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3-(1,3-benzothiazol-2-yloxy)-2-methylbenzoate

> <PUBCHEM_IUPAC_NAME>
methyl 3-(1,3-benzothiazol-2-yloxy)-2-methylbenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-(1,3-benzothiazol-2-yloxy)-2-methyl-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1,3-benzothiazol-2-yloxy)-2-methyl-benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13NO3S/c1-10-11(15(18)19-2)6-5-8-13(10)20-16-17-12-7-3-4-9-14(12)21-16/h3-9H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GMHVKJZMEVVIDN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
299.06161445

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
299.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC=C1OC2=NC3=CC=CC=C3S2)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC=C1OC2=NC3=CC=CC=C3S2)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
76.7

> <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  14  8
10  11  8
10  16  8
11  17  8
12  15  8
16  19  8
17  20  8
19  20  8
5  11  8
5  14  8
6  7  8
6  8  8
7  9  8
8  12  8
9  15  8

$$$$