24426701
  -OEChem-04262410252D

 50 53  0     0  0  0  0  0  0999 V2000
   13.7619    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9519   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3819   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249    2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5 22  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 43  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 30  1  0  0  0  0
 28 45  1  0  0  0  0
 29 30  2  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24426701

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgYQAAAADA6h3iIyx7LIFAisAyVyVAKD+KBhLzhImDx27pgPJqLls5/HOCrk1BH66AeQwBAOIAABAAAAQRBAAAIAAACCIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-2-methoxy-phenoxy]-N-(2-chlorophenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(<I>E</I>)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]-<I>N</I>-(2-chlorophenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxy-phenoxy]-N-(2-chlorophenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-2-methoxy-phenoxy]-N-(2-chlorophenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19ClN2O3S/c1-29-21-14-16(11-13-24-27-19-8-4-5-9-22(19)31-24)10-12-20(21)30-15-23(28)26-18-7-3-2-6-17(18)25/h2-14H,15H2,1H3,(H,26,28)/b13-11+

> <PUBCHEM_IUPAC_INCHIKEY>
YHVMZVQFQOTGJR-ACCUITESSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
450.0804913

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19ClN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
450.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CC2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC=C4Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C/C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC=C4Cl

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.0804913

> <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>
1

> <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
12  13  8
14  15  8
14  20  8
15  21  8
2  14  8
2  17  8
20  24  8
21  25  8
23  26  8
23  27  8
24  25  8
26  28  8
27  29  8
28  30  8
29  30  8
6  15  8
6  17  8
8  11  8
8  12  8
9  10  8
9  13  8

$$$$