7966806
  -OEChem-05211322282D

 46 48  0     0  0  0  0  0  0999 V2000
    4.6783    2.5368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    3.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -2.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -3.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988   -3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    2.0420    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 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  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  9  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  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 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  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 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  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>
7966806

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
541

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADQyh3gIyx7IIFAi0ByRiRACj+KBhKjhImDw27JgNpqLksZuGOCrkwBHq6AeQwBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N2O2S/c1-14(2)13-25-19-11-15(8-9-18(19)24-3)10-16(12-22)21-23-17-6-4-5-7-20(17)26-21/h4-11,14H,13H2,1-3H3/b16-10+

> <PUBCHEM_IUPAC_INCHIKEY>
NJBDHFHHKFLOGV-MHWRWJLKSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
364.124549

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4607

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)COC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OC

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

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.124549

> <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  18  8
1  19  8
10  12  8
10  13  8
11  12  8
11  14  8
13  15  8
14  15  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
4  18  8
4  20  8

$$$$