6218519
  -OEChem-05102421012D

 52 55  0     0  0  0  0  0  0999 V2000
   15.4939   -0.1340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   12.4939   -0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    1.2320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    1.7320    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    4.5981   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4939    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9939    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9939   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4939    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839    1.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -0.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3039    1.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039    1.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016    1.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4113    0.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1839    2.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6839    3.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3039    0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3039    3.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4570   -2.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6839   -3.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5309   -3.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1139    1.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 27  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 45  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
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 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
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 16 23  1  0  0  0  0
 17 35  1  0  0  0  0
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 18 36  1  0  0  0  0
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 20 24  2  0  0  0  0
 20 38  1  0  0  0  0
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 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 46  1  0  0  0  0
 31 34  1  0  0  0  0
 31 47  1  0  0  0  0
 32 34  2  0  0  0  0
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 33 51  1  0  0  0  0
 34 52  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
6218519

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
738

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgYUAAAADA6h3iIyx7LYVAitAyVyVwKD+KBhLzhomDx27poPJqLls5/HOC7k1BH66AeQwBAOIACBACAAQRBAAQIAQACCIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-chlorophenyl)-2-[2-methoxy-4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)vinyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-chlorophenyl)-2-[2-methoxy-4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-chlorophenyl)-2-[2-methoxy-4-[(<I>E</I>)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(2-chlorophenyl)-2-[2-methoxy-4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-chlorophenyl)-2-[2-methoxy-4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-chlorophenyl)-2-[2-methoxy-4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)vinyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H18ClN3O5S/c1-32-21-12-15(7-11-24-27-19-9-8-16(28(30)31)13-22(19)34-24)6-10-20(21)33-14-23(29)26-18-5-3-2-4-17(18)25/h2-13H,14H2,1H3,(H,26,29)/b11-7+

> <PUBCHEM_IUPAC_INCHIKEY>
AZRHTVMFMRZUIQ-YRNVUSSQSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
495.0655696

> <PUBCHEM_MOLECULAR_FORMULA>
C24H18ClN3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
495.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])OCC(=O)NC4=CC=CC=C4Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C/C2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])OCC(=O)NC4=CC=CC=C4Cl

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
495.0655696

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
11  13  8
11  20  8
12  17  8
12  18  8
13  22  8
14  15  8
14  21  8
15  17  8
18  21  8
2  11  8
2  16  8
20  24  8
22  25  8
24  25  8
28  29  8
28  30  8
29  31  8
30  32  8
31  34  8
32  34  8
8  13  8
8  16  8

$$$$