45906931
  -OEChem-05062403352D

 43 45  0     0  0  0  0  0  0999 V2000
    6.7619    1.5675    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.5062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -1.2426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -1.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    2.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519    2.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249    2.1235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -2.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -2.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3819   -1.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  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 13  1  0  0  0  0
  6 17  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 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 24  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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>
45906931

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgYQAAAADA6h3gYyx7LIFAisAyVyVAKD+KBhKjhImLx+7JgPJqLksZ/HOCrk0hH66AeQwBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2-methoxyphenoxy]-N-methylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2-methoxyphenoxy]-<I>N</I>-methylacetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2-methoxyphenoxy]-N-methylacetamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17ClN2O3S/c1-21-18(23)11-25-15-8-7-12(10-16(15)24-2)9-13(20)19-22-14-5-3-4-6-17(14)26-19/h3-10H,11H2,1-2H3,(H,21,23)/b13-9-

> <PUBCHEM_IUPAC_INCHIKEY>
ACNQSFOHVPRIRW-LCYFTJDESA-N

> <PUBCHEM_XLOGP3_AA>
4.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)COC1=C(C=C(C=C1)/C=C(/C2=NC3=CC=CC=C3S2)\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  15  8
19  22  8
2  12  8
2  17  8
20  23  8
22  23  8
6  13  8
6  17  8
8  11  8
8  14  8
9  10  8
9  15  8

$$$$