50886680
  -OEChem-05042414162D

 47 50  0     0  0  0  0  0  0999 V2000
    6.7619   -1.2990    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -2.1651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.8358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.2990    0.0000 O   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
    4.6783    2.2264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    4.7631    0.0000 N   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
    5.2619   -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   -2.1651    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   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5311    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
    6.2619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -1.7665    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    2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -5.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -5.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 31  3  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 35  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 20 31  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 28 29  2  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50886680

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
686

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEEAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgZAAAABrA6h3iIyx7IIFAi0ByRiRACj+KBhLzxImDw27rgNpqLls5uGOCrkwBHq6heQwDAOIAABEIABRQBAAAIhAAKKAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxy-phenyl]prop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-bromo-4-(2-chlorobenzyl)oxy-5-methoxy-phenyl]acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H16BrClN2O2S/c1-29-21-12-15(10-17(13-27)24-28-20-8-4-5-9-22(20)31-24)11-18(25)23(21)30-14-16-6-2-3-7-19(16)26/h2-12H,14H2,1H3/b17-10-

> <PUBCHEM_IUPAC_INCHIKEY>
IWOROOJDHATWPU-YVLHZVERSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
509.98044

> <PUBCHEM_MOLECULAR_FORMULA>
C24H16BrClN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
511.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)Br)OCC4=CC=CC=C4Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=CC(=C1)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)Br)OCC4=CC=CC=C4Cl

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
509.98044

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  11  8
13  14  8
15  21  8
15  22  8
17  18  8
17  23  8
18  24  8
21  27  8
22  28  8
23  25  8
24  26  8
25  26  8
27  29  8
28  29  8
3  17  8
3  19  8
6  18  8
6  19  8
8  11  8
8  13  8
9  10  8
9  14  8

$$$$