51149628
  -OEChem-05132408272D

 38 40  0     0  0  0  0  0  0999 V2000
    4.6783    2.4698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249   -2.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51149628

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAACAyF1gKyz7IIFAisASTyTACD+KBhKjhImDw27JgNJqLksZuGOirkwBHq6AeQQAAAAAAAAAAAQQAAAAAAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-methoxyphenyl) 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,3-benzothiazol-2-ylmethylthio)acetic acid (2-methoxyphenyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-methoxyphenyl) 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate

> <PUBCHEM_IUPAC_NAME>
(2-methoxyphenyl) 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-methoxyphenyl) 2-(1,3-benzothiazol-2-ylmethylsulfanyl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,3-benzothiazol-2-ylmethylthio)acetic acid (2-methoxyphenyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15NO3S2/c1-20-13-7-3-4-8-14(13)21-17(19)11-22-10-16-18-12-6-2-5-9-15(12)23-16/h2-9H,10-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JYCRFKNDZBEMSH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
345.04933569

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15NO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
345.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1OC(=O)CSCC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1OC(=O)CSCC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.04933569

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  7  8
1  9  8
11  14  8
12  15  8
14  15  8
16  17  8
16  19  8
17  20  8
19  21  8
20  22  8
21  22  8
6  8  8
6  9  8
7  11  8
7  8  8
8  12  8

$$$$