41464369
  -OEChem-05092408422D

 54 56  0     0  0  0  0  0  0999 V2000
    4.6783    3.3358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7619   -1.7990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -2.7990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -0.7990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    2.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    3.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    1.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    1.0545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445    1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -3.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -2.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -2.0545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -2.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419   -3.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -4.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 28  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 23  2  0  0  0  0
  9 27  2  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 41  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 23  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 26  2  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 29  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 30  1  0  0  0  0
 25 44  1  0  0  0  0
 26 31  1  0  0  0  0
 26 45  1  0  0  0  0
 28 32  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 30 31  2  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41464369

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
654

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwQQAAAADAyh3hIyz7LIFAisAyXyXAKD+KBhKjhImD13bJgPJrLksZ+HOCjk1BH66Ae0wAAOIAAAQAAAEQBAAACAAAAiAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21F3N2O5S/c1-30-10-11-31-17-7-6-14(22(23,24)25)12-16(17)26-19(28)13-32-21(29)9-8-20-27-15-4-2-3-5-18(15)33-20/h2-7,12H,8-11,13H2,1H3,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
QXEQADMUXGOPIG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
482.11232743

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21F3N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
482.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCOC1=C(C=C(C=C1)C(F)(F)F)NC(=O)COC(=O)CCC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCOC1=C(C=C(C=C1)C(F)(F)F)NC(=O)COC(=O)CCC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.11232743

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  14  8
1  17  8
11  14  8
11  18  8
15  16  8
15  20  8
16  21  8
17  18  8
17  25  8
18  26  8
19  20  8
19  22  8
21  22  8
25  30  8
26  31  8
30  31  8

$$$$