8273200
  -OEChem-05072410282D

 43 45  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
    9.2619   -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
    9.2619   -1.7320    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   -2.5981    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
    6.7619    0.8660    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
    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
    5.2619    1.7320    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
    9.2619   -3.4641    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
    6.7619    2.5981    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
    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
    7.9519   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2368   -2.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2368   -2.1996    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
    6.4519    0.3291    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
    8.7249   -3.1541    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
    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 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 24  3  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 19  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 18  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 18 24  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8273200

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIyx7IIFAi0ByRiRACj+KBhKjhImDw27JgNpqLksZuGOCrkwBHq6AeQwBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-methoxy-3-propoxyphenyl)-2-propenenitrile

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O2S/c1-3-10-24-18-12-14(8-9-17(18)23-2)11-15(13-21)20-22-16-6-4-5-7-19(16)25-20/h4-9,11-12H,3,10H2,1-2H3/b15-11+

> <PUBCHEM_IUPAC_INCHIKEY>
BPQMTTCEPIXFQP-RVDMUPIBSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
350.10889899

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC1=C(C=CC(=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.10889899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  15  8
1  17  8
11  14  8
12  14  8
15  16  8
15  20  8
16  21  8
20  22  8
21  23  8
22  23  8
4  16  8
4  17  8
6  11  8
6  9  8
7  12  8
7  9  8

$$$$