16511726
  -OEChem-05092423182D

 50 53  0     0  0  0  0  0  0999 V2000
    5.5443    2.4698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    1.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1279   -0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.1281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2105    1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3179    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9379   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9379    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0910   -2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9379   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1648   -2.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 30  1  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  6 39  1  0  0  0  0
  7 31  3  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16511726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
660

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQQAAAADAyh3gIyx7LIFAi8ByVyVAKj+KBhKjhImDx27JgPpqLksZ+HOCrk1BH66A+QwBAOKAABgAAAQQBQAAMAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-cyano-2-methoxy-phenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-cyano-2-methoxyphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-cyano-2-methoxyphenoxy)-<I>N</I>-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(4-cyano-2-methoxyphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-cyano-2-methoxy-phenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-cyano-2-methoxy-phenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19N3O3S/c1-15-3-9-19-22(11-15)31-24(27-19)17-5-7-18(8-6-17)26-23(28)14-30-20-10-4-16(13-25)12-21(20)29-2/h3-12H,14H2,1-2H3,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ZKQDMMNRXAGEQI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
429.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
429.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)COC4=C(C=C(C=C4)C#N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)COC4=C(C=C(C=C4)C#N)OC

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.11471265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1  11  8
1  8  8
10  16  8
10  17  8
12  13  8
12  18  8
14  18  8
15  19  8
15  20  8
16  19  8
17  20  8
24  25  8
24  26  8
25  27  8
26  29  8
27  28  8
28  29  8
5  11  8
5  9  8
8  13  8
8  9  8
9  14  8

$$$$