45920872
  -OEChem-05082402312D

 46 48  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
    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
    2.0000    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
    3.2619   -0.8660    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
    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
    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
    2.7249   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -1.1760    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 26  1  0  0  0  0
  5 19  2  0  0  0  0
  5 21  1  0  0  0  0
  6 27  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 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  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 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45920872

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgRAAAABrQyh3gIyx7IIFAi0ByRiRACj+KBhKjxImDw27LgNpqLksZuGOCrkwBHq6heQwBAOIAABEIAARQBAAAIhAACKAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19BrN2O2S/c1-13(2)12-26-20-16(22)9-14(10-18(20)25-3)8-15(11-23)21-24-17-6-4-5-7-19(17)27-21/h4-10,13H,12H2,1-3H3/b15-8-

> <PUBCHEM_IUPAC_INCHIKEY>
CKZARVJVIDPNRD-NVNXTCNLSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
442.03506

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19BrN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
443.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)COC1=C(C=C(C=C1Br)C=C(C#N)C2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)COC1=C(C=C(C=C1Br)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.03506

> <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>
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  22  8
21  23  8
22  24  8
23  25  8
24  25  8
5  19  8
5  21  8

$$$$