8832053
  -OEChem-05102419042D

 46 48  0     0  0  0  0  0  0999 V2000
    2.0000    1.8660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.0613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1279   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5453   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2356   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2105   -1.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5202   -1.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3179   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5910   -2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4379   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6648   -2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648    2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8179    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5910    2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  2  0  0  0  0
  6 12  1  0  0  0  0
  6 17  2  0  0  0  0
  7 22  1  0  0  0  0
  7 25  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 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 23 24  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  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
M  END
> <PUBCHEM_COMPOUND_CID>
8832053

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgYQAAAADA7h3iYyx7LIFAisAyVyVAKD+KBhLzhImLx+7pgPJqLls5+HOCrk1hH66AeQwBAOIAIBAAIAQQBABAIABACCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19ClN2O3S/c1-3-22-19(24)12-26-16-7-4-13(10-17(16)25-2)5-9-20-23-15-11-14(21)6-8-18(15)27-20/h4-11H,3,12H2,1-2H3,(H,22,24)/b9-5+

> <PUBCHEM_IUPAC_INCHIKEY>
KNGYWXYTSKGTGM-WEVVVXLNSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
402.0804913

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19ClN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
402.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)COC1=C(C=C(C=C1)C=CC2=NC3=C(S2)C=CC(=C3)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)COC1=C(C=C(C=C1)/C=C/C2=NC3=C(S2)C=CC(=C3)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.0804913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  20  8
13  21  8
14  15  8
2  13  8
2  17  8
20  23  8
21  24  8
23  24  8
6  12  8
6  17  8
8  11  8
8  14  8
9  10  8
9  15  8

$$$$