50886747
  -OEChem-04252408382D

 49 51  0     0  0  0  0  0  0999 V2000
    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
    6.5719   -1.4030    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
    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
    2.2619   -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 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5 27  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50886747

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADQyh3gIyx7IIFAi0ByRiRACj+KBhKjhImDw27JgNpqLksZuGOCrkwBHq6AeQwBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N2O2S/c1-4-25-20-12-16(9-10-19(20)26-14-15(2)3)11-17(13-23)22-24-18-7-5-6-8-21(18)27-22/h5-12,15H,4,14H2,1-3H3/b17-11-

> <PUBCHEM_IUPAC_INCHIKEY>
WQGGWLAQACFUML-BOPFTXTBSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
378.14019912

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
378.5

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

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

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.14019912

> <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>
1  18  8
1  19  8
10  11  8
10  13  8
11  14  8
12  14  8
12  15  8
13  15  8
19  20  8
19  22  8
20  23  8
22  25  8
23  26  8
25  26  8
4  18  8
4  20  8

$$$$