46264121
  -OEChem-04232423102D

 53 56  0     0  0  0  0  0  0999 V2000
   15.3241   -0.4510    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7404    0.3538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3241   -0.4510    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3241   -0.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -1.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3241   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8241   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8241   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8241   -3.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3241   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282   -2.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9317   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -0.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5141   -3.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1341   -0.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1341   -3.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9441   -2.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 19  1  0  0  0  0
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  7 17  1  0  0  0  0
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  8 16  2  0  0  0  0
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 28 47  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46264121

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
673

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABkAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgYQAAAADA6l3iKyx7LIFAisAyVyVAKD+aBhLzhImDx2bpgOJqLls5/HOCzk1BHY6AeQwBAOAACBACAAARAAAQIAQAACIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[2-(2-chloroanilino)-2-oxo-ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[[2-(2-chloroanilino)-2-oxoethyl]thio]-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[2-[(2-chlorophenyl)amino]-2-oxidanylidene-ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[[2-(2-chloroanilino)-2-keto-ethyl]thio]-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20ClN3O3S2/c1-15-5-4-6-17(11-15)31-13-22(29)26-16-9-10-20-21(12-16)33-24(28-20)32-14-23(30)27-19-8-3-2-7-18(19)25/h2-12H,13-14H2,1H3,(H,26,29)(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
BNSCBDVMRWPORK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
497.0634615

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20ClN3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
498.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)OCC(=O)NC2=CC3=C(C=C2)N=C(S3)SCC(=O)NC4=CC=CC=C4Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)OCC(=O)NC2=CC3=C(C=C2)N=C(S3)SCC(=O)NC4=CC=CC=C4Cl

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
497.0634615

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  13  8
11  14  8
12  13  8
12  15  8
14  15  8
19  22  8
19  23  8
2  10  8
2  16  8
20  22  8
20  24  8
23  27  8
24  27  8
25  29  8
25  30  8
29  31  8
30  32  8
31  33  8
32  33  8
8  11  8
8  16  8

$$$$