54858725
  -OEChem-04252413322D

 48 51  0     0  0  0  0  0  0999 V2000
   12.7619   -4.3971    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    4.2018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.5924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    3.6092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    4.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419    1.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    1.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -1.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419   -2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -1.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819   -2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249   -4.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -4.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988   -4.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  2  0  0  0  0
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 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
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 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
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 24 29  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54858725

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgYQAAAADA6h3iIyx7LIFAisAyVyVAKD+KBhLzhImDx2bpgOJqLls5+HOCjk1BH46AeQwJAOCCABAAABAQAQQAIAAAICAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-chloro-3-methyl-phenoxy)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-chloranyl-3-methyl-phenoxy)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-chloro-3-methyl-phenoxy)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19ClN2O2S/c1-15-12-18(10-11-19(15)24)28-14-22(27)25-17-8-6-16(7-9-17)13-23-26-20-4-2-3-5-21(20)29-23/h2-12H,13-14H2,1H3,(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
OVCVBEFIANHDDM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
422.0855767

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19ClN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
422.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)OCC(=O)NC2=CC=C(C=C2)CC3=NC4=CC=CC=C4S3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)OCC(=O)NC2=CC=C(C=C2)CC3=NC4=CC=CC=C4S3)Cl

> <PUBCHEM_CACTVS_TPSA>
79.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.0855767

> <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>
10  15  8
11  16  8
12  15  8
12  16  8
13  14  8
13  17  8
14  18  8
17  21  8
18  22  8
2  13  8
2  9  8
21  22  8
23  25  8
23  26  8
24  25  8
24  27  8
26  28  8
27  28  8
5  14  8
5  9  8
8  10  8
8  11  8

$$$$