52894024
  -OEChem-05072413232D

 44 46  0     0  0  0  0  0  0999 V2000
   11.2619    0.7990    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.3358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -3.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0311    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
    2.8660    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.0670    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    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7990    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
   11.2619   -0.9330    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
    6.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    1.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    1.0545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    2.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    3.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    2.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5 14  2  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 27  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52894024

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgRAAAABrAyh3gIyz7IIFAi8ByTyTACj+KBhKjxImD027LgNprLksZuGOirkwBHq6h+Y0RIOIAABEIAARQBAAAIhAACKAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-bromo-4-cyano-6-ethoxy-phenyl) 4-(1,3-benzothiazol-2-yl)butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1,3-benzothiazol-2-yl)butanoic acid (2-bromo-4-cyano-6-ethoxyphenyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-bromo-4-cyano-6-ethoxyphenyl) 4-(1,3-benzothiazol-2-yl)butanoate

> <PUBCHEM_IUPAC_NAME>
(2-bromo-4-cyano-6-ethoxyphenyl) 4-(1,3-benzothiazol-2-yl)butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-bromanyl-4-cyano-6-ethoxy-phenyl) 4-(1,3-benzothiazol-2-yl)butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1,3-benzothiazol-2-yl)butyric acid (2-bromo-4-cyano-6-ethoxy-phenyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17BrN2O3S/c1-2-25-16-11-13(12-22)10-14(21)20(16)26-19(24)9-5-8-18-23-15-6-3-4-7-17(15)27-18/h3-4,6-7,10-11H,2,5,8-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UAMMVIOFHLLXND-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
444.01433

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17BrN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
445.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C(=CC(=C1)C#N)Br)OC(=O)CCCC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C(=CC(=C1)C#N)Br)OC(=O)CCCC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.01433

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
12  13  8
12  15  8
13  16  8
15  19  8
16  20  8
17  18  8
17  21  8
18  22  8
19  20  8
2  11  8
2  12  8
21  24  8
22  23  8
23  24  8
6  11  8
6  13  8

$$$$