54266936
  -OEChem-04252407192D

 49 51  0     0  0  0  0  0  0999 V2000
    4.6783    3.7688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.9641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.1594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4519   -2.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1793   -3.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8695   -3.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7249   -4.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5719   -4.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7988   -3.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7988   -2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5719   -1.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7249   -1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793    1.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695    0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    1.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    1.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  2  0  0  0  0
  6 23  2  0  0  0  0
  7 20  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54266936

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADQyl3gKyz7IIFAisA6TyTAKD+aBlKjhImD12bNgMJrLktZ+GOSjkwBFI6YeY7CzOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isobutyl 4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxo-propoxy]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-(1,3-benzothiazol-2-ylthio)-2-oxopropoxy]benzoic acid 2-methylpropyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylpropyl 4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxopropoxy]benzoate

> <PUBCHEM_IUPAC_NAME>
2-methylpropyl 4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxopropoxy]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylpropyl 4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxidanylidene-propoxy]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-(1,3-benzothiazol-2-ylthio)-2-keto-propoxy]benzoic acid isobutyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21NO4S2/c1-14(2)11-26-20(24)15-7-9-17(10-8-15)25-12-16(23)13-27-21-22-18-5-3-4-6-19(18)28-21/h3-10,14H,11-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RHKKRBHHYRXHMW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
415.09120050

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21NO4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
415.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)COC(=O)C1=CC=C(C=C1)OCC(=O)CSC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)COC(=O)C1=CC=C(C=C1)OCC(=O)CSC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.09120050

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  24  8
12  15  8
12  16  8
14  17  8
14  18  8
15  17  8
16  18  8
19  20  8
19  25  8
20  26  8
25  27  8
26  28  8
27  28  8
7  20  8
7  24  8

$$$$