17110396
  -OEChem-04262410582D

 48 51  0     0  0  0  0  0  0999 V2000
    8.2619   -1.7320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -5.1962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.6594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -4.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    4.7287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    3.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -3.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419    2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    1.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988    4.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719    5.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249    5.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  2  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  2  0  0  0  0
 12 25  2  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  2  0  0  0  0
 14 23  1  0  0  0  0
 15 19  2  0  0  0  0
 16 30  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 22 26  1  0  0  0  0
 22 38  1  0  0  0  0
 23 27  2  0  0  0  0
 23 39  1  0  0  0  0
 24 28  1  0  0  0  0
 24 40  1  0  0  0  0
 25 29  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  2  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17110396

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABGAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgYQAAAADA6h3iIyx7LIFAisAyVyVAKD+KBhLzhImDx2bpgOJqLl85/HOCjk1BH46AeQwIAOIABAIACCARBAAIBAAQQCIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(1,3-benzothiazol-2-yl)-4,6-dichloro-phenyl]-2-(4-ethylphenoxy)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-2-(4-ethylphenoxy)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-2-(4-ethylphenoxy)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-2-(4-ethylphenoxy)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(1,3-benzothiazol-2-yl)-4,6-bis(chloranyl)phenyl]-2-(4-ethylphenoxy)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(1,3-benzothiazol-2-yl)-4,6-dichloro-phenyl]-2-(4-ethylphenoxy)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H18Cl2N2O2S/c1-2-14-7-9-16(10-8-14)29-13-21(28)27-22-17(11-15(24)12-18(22)25)23-26-19-5-3-4-6-20(19)30-23/h3-12H,2,13H2,1H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
RHDXNOHJRNKZHZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
456.0466044

> <PUBCHEM_MOLECULAR_FORMULA>
C23H18Cl2N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
457.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)OCC(=O)NC2=C(C=C(C=C2Cl)Cl)C3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)OCC(=O)NC2=C(C=C(C=C2Cl)Cl)C3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
79.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.0466044

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
11  12  8
11  24  8
12  25  8
13  17  8
14  22  8
14  23  8
15  19  8
17  19  8
18  26  8
18  27  8
22  26  8
23  27  8
24  28  8
25  29  8
28  29  8
3  10  8
3  11  8
7  10  8
7  12  8
8  13  8
8  9  8
9  15  8

$$$$