50886781
  -OEChem-05092408322D

 49 51  0     0  0  0  0  0  0999 V2000
    6.7619   -1.7320    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.4028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    4.3301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819   -3.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -2.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -2.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249   -4.6401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719   -4.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -4.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -2.8441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -3.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -4.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  2  0  0  0  0
  5 21  1  0  0  0  0
  6 28  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50886781

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgRAAAABrQyh3gIyx7IIFAi0ByRiRACj+KBhKjxImDw27LgNpqLksZuGOCrkwBHq6heQwBAOIAABEIAARQBAAAIhAACKAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-3-[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-bromanyl-5-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enenitrile

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21BrN2O2S/c1-4-26-19-11-15(10-17(23)21(19)27-13-14(2)3)9-16(12-24)22-25-18-7-5-6-8-20(18)28-22/h5-11,14H,4,13H2,1-3H3/b16-9-

> <PUBCHEM_IUPAC_INCHIKEY>
HDURXJCGVFTRQK-SXGWCWSVSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
456.05071

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21BrN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
457.4

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

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

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.05071

> <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>
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
11  14  8
12  15  8
13  15  8
13  16  8
14  16  8
2  19  8
2  20  8
20  21  8
20  23  8
21  24  8
23  26  8
24  27  8
26  27  8
5  19  8
5  21  8

$$$$