24472689
  -OEChem-04232422392D

 50 53  0     0  0  0  0  0  0999 V2000
    6.7619    2.1651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -3.0311    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.1038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -0.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9519    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3819   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519    3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249    2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  6 23  2  0  0  0  0
  7 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 43  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 16  2  0  0  0  0
 13 34  1  0  0  0  0
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 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
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 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
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 22 40  1  0  0  0  0
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 24 28  2  0  0  0  0
 25 26  2  0  0  0  0
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 26 42  1  0  0  0  0
 27 29  2  0  0  0  0
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 29 32  1  0  0  0  0
 29 45  1  0  0  0  0
 30 32  2  0  0  0  0
 30 46  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24472689

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
667

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABGAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgYQAAAADA6h3iIyx7LIFAisAyVyVAKD+KBhLzhImDx27pgPJqLls5/HOCrk1BH66AeQwBAOIAABAAAAQRBAAAIAAACCIAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H18Cl2N2O3S/c1-30-21-13-15(12-17(26)24-28-19-8-4-5-9-22(19)32-24)10-11-20(21)31-14-23(29)27-18-7-3-2-6-16(18)25/h2-13H,14H2,1H3,(H,27,29)/b17-12-

> <PUBCHEM_IUPAC_INCHIKEY>
KFQVVUIOQISFFG-ATVHPVEESA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
484.0415190

> <PUBCHEM_MOLECULAR_FORMULA>
C24H18Cl2N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
485.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=C(C2=NC3=CC=CC=C3S2)Cl)OCC(=O)NC4=CC=CC=C4Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C(/C2=NC3=CC=CC=C3S2)\Cl)OCC(=O)NC4=CC=CC=C4Cl

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.0415190

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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
10  16  8
11  12  8
13  16  8
14  15  8
14  21  8
15  22  8
21  25  8
22  26  8
24  27  8
24  28  8
25  26  8
27  29  8
28  30  8
29  32  8
3  14  8
3  18  8
30  32  8
7  15  8
7  18  8
9  12  8
9  13  8

$$$$