7911711
  -OEChem-05042402162D

 49 51  0     0  0  0  0  0  0999 V2000
    4.6783    2.1038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    3.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.4330    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    0.4330    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
    8.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2990    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
    6.2619    1.2990    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
    3.7320    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7990    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
    2.8660    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    1.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    1.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988    1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249    0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988    0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -1.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249   -3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -2.7211    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>
7911711

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-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-GZTJUZNOSA-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

$$$$