24233179
  -OEChem-05092421472D

 49 51  0     0  0  0  0  0  0999 V2000
    2.0000    1.4330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.3717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -2.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5453   -1.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2356   -1.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6530    2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6530    1.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -2.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2479   -2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -1.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5910   -2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8179   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6648   -3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648    2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379    3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910    3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  2  0  0  0  0
  6 20  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 35  1  0  0  0  0
 21 28  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 25 40  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
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24233179

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgYAAAAADA6h3iYyx7MIFAisAyVyVAKD+KBhLzhImDx+7pgPJqLls5+HOCrkwhH66AeQwBAOIAIBAAIAQQBABAIABACCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21ClN2O3S/c1-4-26-18-11-14(5-8-17(18)27-13-21(25)24(2)3)6-10-20-23-16-12-15(22)7-9-19(16)28-20/h5-12H,4,13H2,1-3H3/b10-6+

> <PUBCHEM_IUPAC_INCHIKEY>
AGBJYGRQOFHQOQ-UXBLZVDNSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
416.0961414

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21ClN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
416.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=CC(=C1)C=CC2=NC3=C(S2)C=CC(=C3)Cl)OCC(=O)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=CC(=C1)/C=C/C2=NC3=C(S2)C=CC(=C3)Cl)OCC(=O)N(C)C

> <PUBCHEM_CACTVS_TPSA>
79.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.0961414

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  13  8
12  13  8
15  16  8
15  22  8
16  23  8
2  16  8
2  18  8
22  24  8
23  25  8
24  25  8
7  15  8
7  18  8
8  11  8
8  12  8
9  10  8
9  11  8

$$$$