17110395
  -OEChem-05102422342D

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    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
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    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
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    5.2619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    6.2619    2.1651    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
    6.7619    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
    5.2619    3.8971    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    4.7631    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
    8.8819   -3.0311    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
    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
    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
    7.3819    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
    4.9519    4.4340    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
    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
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 31  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 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
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 18 22  1  0  0  0  0
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 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
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 25 39  1  0  0  0  0
 26 28  1  0  0  0  0
 26 40  1  0  0  0  0
 27 28  2  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17110395

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
569

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABGAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgYQAAAADA6h3iIyx7LIFAisAyVyVAKD+KBhLzhImDx2bpgOJqLl85/HOCjk1BH46AeQwBAOAABBIACCARAAAIJAAQQCIAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16Cl2N2O2S/c1-13-5-4-6-15(9-13)28-12-20(27)26-21-16(10-14(23)11-17(21)24)22-25-18-7-2-3-8-19(18)29-22/h2-11H,12H2,1H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
VFERKKAFSGIFDL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
442.0309543

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16Cl2N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
443.3

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

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

> <PUBCHEM_CACTVS_TPSA>
79.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.0309543

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  17  8
12  18  8
13  15  8
14  16  8
15  16  8
17  21  8
18  22  8
21  22  8
23  25  8
23  26  8
24  25  8
24  27  8
26  28  8
27  28  8
3  10  8
3  11  8
7  10  8
7  12  8
8  13  8
8  9  8
9  14  8

$$$$