45920871
  -OEChem-05052422332D

 40 42  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
    4.7619   -2.1651    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    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
    5.2619   -1.2990    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    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
    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
    6.7619    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
    6.2619   -1.2990    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
    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
    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
    3.2619   -1.2990    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
    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
    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
    2.7249   -0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 24  3  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45920871

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgRAAAABrAyh3gIyx7IIFAi0ByRiRACj+KBhKjxImDw27LgNpqLksZuGOCrkwBHq6heQwBAOIAABEIAARQBAAAIhAACKAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15BrN2O2S/c1-3-24-18-14(20)9-12(10-16(18)23-2)8-13(11-21)19-22-15-6-4-5-7-17(15)25-19/h4-10H,3H2,1-2H3/b13-8-

> <PUBCHEM_IUPAC_INCHIKEY>
LXHDLMUXRJNLDM-JYRVWZFOSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
414.00376

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15BrN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
415.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=C(C=C1Br)C=C(C#N)C2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=C(C=C1Br)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.00376

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  16  8
12  13  8
12  18  8
13  19  8
18  21  8
19  22  8
2  12  8
2  15  8
21  22  8
5  13  8
5  15  8
7  10  8
7  11  8
8  16  8
8  9  8
9  10  8

$$$$