56337532
  -OEChem-05062414082D

 43 45  0     0  0  0  0  0  0999 V2000
    6.7619    3.3971    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.3358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    1.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -3.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -2.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249   -3.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519   -4.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -3.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 18 23  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 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>
56337532

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgYAAAAADA6h3gIyx7IIFAikAyRiRACD+KBhKjhImDw27JgNJ6LksZvGOCrlwBXq6AeQ4BwOIAABCAAAQQBAAAIQAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-1-chloro-2-(4-ethoxy-3,5-dimethoxy-phenyl)vinyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-1-chloro-2-(4-ethoxy-3,5-dimethoxyphenyl)ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>E</I>)-1-chloro-2-(4-ethoxy-3,5-dimethoxyphenyl)ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
2-[(E)-1-chloro-2-(4-ethoxy-3,5-dimethoxyphenyl)ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-1-chloranyl-2-(4-ethoxy-3,5-dimethoxy-phenyl)ethenyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-1-chloro-2-(4-ethoxy-3,5-dimethoxy-phenyl)vinyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18ClNO3S/c1-4-24-18-15(22-2)10-12(11-16(18)23-3)9-13(20)19-21-14-7-5-6-8-17(14)25-19/h5-11H,4H2,1-3H3/b13-9+

> <PUBCHEM_IUPAC_INCHIKEY>
XEUFTIFEGUMREB-UKTHLTGXSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
375.0695923

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18ClNO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
375.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=C(C=C1OC)C=C(C2=NC3=CC=CC=C3S2)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=C(C=C1OC)/C=C(\C2=NC3=CC=CC=C3S2)/Cl)OC

> <PUBCHEM_CACTVS_TPSA>
68.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.0695923

> <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>
10  12  8
14  15  8
14  19  8
15  20  8
19  21  8
2  14  8
2  16  8
20  22  8
21  22  8
6  15  8
6  16  8
7  11  8
7  12  8
8  10  8
8  9  8
9  11  8

$$$$