24369209
  -OEChem-04192418162D

 57 59  0     0  0  0  0  0  0999 V2000
    4.6783    4.6349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7619    2.9641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1279    1.5981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3959    2.5981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -3.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    2.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    2.3535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    4.0422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    4.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    3.1761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    3.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793    1.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695    0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8819    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.6401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2368   -2.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2368   -1.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7869   -2.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7869   -3.4966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7249   -4.5201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9519   -5.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7988   -5.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 18  1  0  0  0  0
  5 26  1  0  0  0  0
  6 20  1  0  0  0  0
  6 31  1  0  0  0  0
  7 18  2  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 28  2  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 28  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  2  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
 21 32  1  0  0  0  0
 22 41  1  0  0  0  0
 23 29  1  0  0  0  0
 23 42  1  0  0  0  0
 24 30  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 29 30  2  0  0  0  0
 29 49  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
 31 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24369209

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
669

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwQQAAAADAyh3hIyz7LIFAisAyXyXAKD+KBhKjhImD13bJgPJrLksZ+HOCjk1BH66AeY0QIOIAAAQAAAEQBAAACAAAAiAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxo-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1,3-benzothiazol-2-yl)butanoic acid [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

> <PUBCHEM_IUPAC_NAME>
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1,3-benzothiazol-2-yl)butyric acid [2-keto-2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23F3N2O5S/c1-31-11-12-32-18-10-9-15(23(24,25)26)13-17(18)27-20(29)14-33-22(30)8-4-7-21-28-16-5-2-3-6-19(16)34-21/h2-3,5-6,9-10,13H,4,7-8,11-12,14H2,1H3,(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
HKHNZQUWZGXBBN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
496.12797750

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23F3N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
496.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCOC1=C(C=C(C=C1)C(F)(F)F)NC(=O)COC(=O)CCCC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCOC1=C(C=C(C=C1)C(F)(F)F)NC(=O)COC(=O)CCCC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.12797750

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  15  8
1  16  8
10  15  8
10  17  8
16  17  8
16  23  8
17  24  8
19  20  8
19  22  8
20  25  8
21  22  8
21  27  8
23  29  8
24  30  8
25  27  8
29  30  8

$$$$