17110399
  -OEChem-05072423492D

 48 51  0     0  0  0  0  0  0999 V2000
    8.2619   -1.2990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -4.7631    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.2264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.8358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -4.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    3.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419    3.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -3.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    1.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    4.4531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    5.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    5.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    5.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519    5.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2249    4.4531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  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 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  2  0  0  0  0
 12 26  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 20  1  0  0  0  0
 14 28  1  0  0  0  0
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 16 23  2  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
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 20 36  1  0  0  0  0
 22 23  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 29  1  0  0  0  0
 25 39  1  0  0  0  0
 26 30  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 30  2  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17110399

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABGAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgYQAAAADA6h3iIyx7LIFAisAyVyVAKD+KBhLzhImDx2bpgOJqLl85/HOCjk1BH46AeQwJAOoABBIACSARBAAIJAASQCIAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
WFQKUSMWQIYVGC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
456.0466044

> <PUBCHEM_MOLECULAR_FORMULA>
C23H18Cl2N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
457.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)OCC(=O)NC2=C(C=C(C=C2Cl)Cl)C3=NC4=CC=CC=C4S3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)OCC(=O)NC2=C(C=C(C=C2Cl)Cl)C3=NC4=CC=CC=C4S3)C

> <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  25  8
12  26  8
13  14  8
13  18  8
14  20  8
15  22  8
16  23  8
17  18  8
17  24  8
20  24  8
22  23  8
25  29  8
26  30  8
29  30  8
3  10  8
3  11  8
7  10  8
7  12  8
8  15  8
8  9  8
9  16  8

$$$$