46264122
  -OEChem-05132419332D

 53 56  0     0  0  0  0  0  0999 V2000
   16.1901    0.0490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6065    0.8538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1901    0.0490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1901    0.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6065   -0.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1901   -1.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1901    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6901   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6901   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6901   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6901   -2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6901   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6901   -2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1901   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1075   -1.0290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7977   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8801   -2.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3801   -3.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0001   -0.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0001   -3.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8101   -1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  2  0  0  0  0
  6 27  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 37  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 46  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 18  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 27  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
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 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  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
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 50  1  0  0  0  0
 31 33  1  0  0  0  0
 31 51  1  0  0  0  0
 32 33  2  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46264122

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
665

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABkAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgYQAAAADA6l3iKyx7LIFAisAyVyVAKD+aBhLzhImDx2bpgOJqLls5/HOCzk1BHY6AeQwAAOIACAACAAARBAAQAAQAACIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[2-(2-chloroanilino)-2-oxo-ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(4-methylphenoxy)acetamide

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[2-[(2-chlorophenyl)amino]-2-oxidanylidene-ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(4-methylphenoxy)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[[2-(2-chloroanilino)-2-keto-ethyl]thio]-1,3-benzothiazol-6-yl]-2-(4-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20ClN3O3S2/c1-15-6-9-17(10-7-15)31-13-22(29)26-16-8-11-20-21(12-16)33-24(28-20)32-14-23(30)27-19-5-3-2-4-18(19)25/h2-12H,13-14H2,1H3,(H,26,29)(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
DTUDBGBRCPIZLO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
497.0634615

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20ClN3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
498.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)OCC(=O)NC2=CC3=C(C=C2)N=C(S3)SCC(=O)NC4=CC=CC=C4Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)OCC(=O)NC2=CC3=C(C=C2)N=C(S3)SCC(=O)NC4=CC=CC=C4Cl

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
497.0634615

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
10  11  8
10  13  8
11  14  8
12  13  8
12  15  8
14  15  8
19  22  8
19  23  8
2  10  8
2  16  8
21  24  8
21  25  8
22  24  8
23  25  8
26  29  8
26  30  8
29  31  8
30  32  8
31  33  8
32  33  8
8  11  8
8  16  8

$$$$