8273203
  -OEChem-05042414572D

 46 48  0     0  0  0  0  0  0999 V2000
    4.6783    2.9698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.2990    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
    9.7619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.1651    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
    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
    6.2619    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
    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
   11.2619    2.1651    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
   10.2368   -2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2368   -1.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -1.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -2.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -3.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249   -4.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -4.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -3.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.7621    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
    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
   11.7988    1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5 26  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  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 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  2  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8273203

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIyx7IIFAi0ByRiRACj+KBhKjhImDw27JgNpqLksZuGOCrkwBHq6AeQwBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-butoxy-4-methoxy-phenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-butoxy-4-methoxyphenyl)-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-2-(1,3-benzothiazol-2-yl)-3-(3-butoxy-4-methoxyphenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-butoxy-4-methoxyphenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-butoxy-4-methoxy-phenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-butoxy-4-methoxy-phenyl)acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N2O2S/c1-3-4-11-25-19-13-15(9-10-18(19)24-2)12-16(14-22)21-23-17-7-5-6-8-20(17)26-21/h5-10,12-13H,3-4,11H2,1-2H3/b16-12+

> <PUBCHEM_IUPAC_INCHIKEY>
TWRDCJMQPRRLJI-FOWTUZBSSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
364.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
364.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC1=C(C=CC(=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.12454906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  17  8
1  18  8
10  11  8
10  14  8
12  15  8
14  15  8
18  19  8
18  21  8
19  22  8
21  23  8
22  24  8
23  24  8
4  17  8
4  19  8
9  11  8
9  12  8

$$$$