50885845
  -OEChem-05072406172D

 47 50  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
    7.7619   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.5981    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
    6.2619   -0.0000    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
    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
    5.2619   -0.0000    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
    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
    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
    4.7619   -0.8660    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
    9.7619   -2.5981    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
   10.7619   -0.8660    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
   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
    6.2619   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -3.1350    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
   11.0719   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -3.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  4 16  1  0  0  0  0
  5 28  3  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 17  2  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  2  0  0  0  0
 10 32  1  0  0  0  0
 11 18  2  0  0  0  0
 11 33  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 25  1  0  0  0  0
 19 36  1  0  0  0  0
 20 26  2  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 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50885845

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
609

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyh3gIyx7IIFAi0ByRiRACj+KBhKjhImDw27JgNpqLksZuGOCrkwBHq6AeQwDAOAAABAAAIQQAAAAIAABCCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2-benzyloxy-3-methoxy-phenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-2-phenylmethoxyphenyl)-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-2-phenylmethoxy-phenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2-benzoxy-3-methoxy-phenyl)acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H18N2O2S/c1-27-21-12-7-10-18(23(21)28-16-17-8-3-2-4-9-17)14-19(15-25)24-26-20-11-5-6-13-22(20)29-24/h2-14H,16H2,1H3/b19-14-

> <PUBCHEM_IUPAC_INCHIKEY>
IXAOECJGWSVLRH-RGEXLXHISA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
398.10889899

> <PUBCHEM_MOLECULAR_FORMULA>
C24H18N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
398.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1OCC2=CC=CC=C2)C=C(C#N)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1OCC2=CC=CC=C2)/C=C(/C#N)\C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.10889899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  13  8
1  15  8
11  18  8
12  19  8
12  20  8
15  16  8
15  21  8
16  22  8
17  18  8
19  25  8
20  26  8
21  23  8
22  24  8
23  24  8
25  27  8
26  27  8
4  13  8
4  16  8
6  11  8
6  7  8
7  8  8
8  17  8

$$$$