50884804
  -OEChem-05052403022D

 43 45  0     0  0  0  0  0  0999 V2000
    6.7619   -2.1651    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.9698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    3.8971    0.0000 N   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
    4.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.2990    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
    6.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -1.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445   -1.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -3.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -2.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -1.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249   -3.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519   -4.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -4.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 26  3  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 18 24  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 25  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50884804

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
549

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgRAAAABrAyh3gIyx7IIFAi0ByRiRACj+KBhKjxImDw27LgNpqLksZuGOCrkwBHq6heQwBAOIAABEIAARQBAAAIhAACKAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4,5-diethoxy-phenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4,5-diethoxyphenyl)-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromanyl-4,5-diethoxy-phenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4,5-diethoxy-phenyl)acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17BrN2O2S/c1-3-24-17-11-13(10-15(21)19(17)25-4-2)9-14(12-22)20-23-16-7-5-6-8-18(16)26-20/h5-11H,3-4H2,1-2H3/b14-9-

> <PUBCHEM_IUPAC_INCHIKEY>
TZBKGUXLDHMABI-ZROIWOOFSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
428.01941

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17BrN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
429.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C(=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)Br)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C(=CC(=C1)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)Br)OCC

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.01941

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
11  12  8
14  15  8
14  19  8
15  20  8
19  22  8
2  14  8
2  16  8
20  23  8
22  23  8
5  15  8
5  16  8
7  10  8
7  11  8
8  10  8
8  9  8
9  12  8

$$$$