51117490
  -OEChem-05102418182D

 43 45  0     0  0  0  0  0  0999 V2000
    2.0000    1.7015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.1033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -0.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.5062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -1.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    1.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -1.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -1.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    1.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5453   -1.2426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2356   -1.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648    2.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8179    2.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5910    2.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3179   -2.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -2.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2479   -1.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -1.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5 24  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  7 40  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51117490

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
507

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgYQAAAADA6h3iYyx7LIFAisAyVyVAKD+KBhLzhImLx+7pgPJqLls5+HOCrk0hH66AeQwBAOIAIBAAIAQQBABAIABACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)vinyl]-2-methoxy-phenoxy]-N-methyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(<I>E</I>)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]-<I>N</I>-methylacetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[(E)-2-(5-chloranyl-1,3-benzothiazol-2-yl)ethenyl]-2-methoxy-phenoxy]-N-methyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(E)-2-(5-chloro-1,3-benzothiazol-2-yl)vinyl]-2-methoxy-phenoxy]-N-methyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17ClN2O3S/c1-21-18(23)11-25-15-6-3-12(9-16(15)24-2)4-8-19-22-14-10-13(20)5-7-17(14)26-19/h3-10H,11H2,1-2H3,(H,21,23)/b8-4+

> <PUBCHEM_IUPAC_INCHIKEY>
DRTNDEIBPAMMDX-XBXARRHUSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
388.0648413

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17ClN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
388.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)COC1=C(C=C(C=C1)C=CC2=NC3=C(S2)C=CC(=C3)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)COC1=C(C=C(C=C1)/C=C/C2=NC3=C(S2)C=CC(=C3)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.0648413

> <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>
10  11  8
12  13  8
12  19  8
13  20  8
14  17  8
19  21  8
2  13  8
2  15  8
20  22  8
21  22  8
6  12  8
6  15  8
8  11  8
8  14  8
9  10  8
9  17  8

$$$$