54858721
  -OEChem-05052412072D

 45 48  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
    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
    7.7619    0.7990    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
    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
    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
   11.2619   -1.7990    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
   10.7619   -2.6651    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
   11.2619   -3.5311    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
    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
    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
    7.9519   -0.6039    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
    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
   12.5719   -1.2621    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
   13.3819   -2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -4.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 21  2  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  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 31  1  0  0  0  0
 11 16  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  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
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54858721

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
507

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgYQAAAADA6h3iIwx7LIFAisAyVyVAKD+KBhLzhImDx2bpgOJqLls5+HOCjk1BH46AeQwIAOCCAAAAAAAQAQQAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17ClN2O2S/c23-16-7-11-18(12-8-16)27-14-21(26)24-17-9-5-15(6-10-17)13-22-25-19-3-1-2-4-20(19)28-22/h1-12H,13-14H2,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
ZQOZOHVWLMFMNC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
408.0699267

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17ClN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
408.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=C(S2)CC3=CC=C(C=C3)NC(=O)COC4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=C(S2)CC3=CC=C(C=C3)NC(=O)COC4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
79.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.0699267

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  13  8
12  17  8
13  18  8
14  15  8
14  16  8
17  19  8
18  20  8
19  20  8
2  12  8
2  9  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
5  13  8
5  9  8
8  10  8
8  11  8

$$$$