66875885
  -OEChem-05072402522D

 56 59  0     1  0  0  0  0  0999 V2000
    5.5364   -1.3603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -0.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364   -2.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -2.1651    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6200   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242   -3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    3.0311    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1200   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1200   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950   -1.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950   -0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950    0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950    0.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2400    2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242   -0.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242   -3.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4300    3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212   -1.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212   -2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -4.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -1.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4300   -4.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4300   -1.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569    3.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300    4.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831    4.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2400   -3.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 27  1  0  0  0  0
  4 32  1  0  0  0  0
  4 56  1  0  0  0  0
  5 32  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 36  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  2  0  0  0  0
 16 40  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 28  1  0  0  0  0
 25 48  1  0  0  0  0
 26 29  2  0  0  0  0
 26 49  1  0  0  0  0
 27 30  1  0  0  0  0
 27 32  1  0  0  0  0
 27 47  1  0  0  0  0
 28 31  2  0  0  0  0
 28 50  1  0  0  0  0
 29 31  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66875885

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQQCAAADBzh3gYyz7LIFgisAyTyTAaD+KBhKjhImL1+bJgPJqLk8Z+HeCjk0BH76AewwBAOAAABAAAAAQAAAAIAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-[[[2-(1,3-benzothiazol-2-yl)-2-phenoxy-ethyl]amino]methyl]phenoxy]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-[[[2-(1,3-benzothiazol-2-yl)-2-phenoxyethyl]amino]methyl]phenoxy]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-[[[2-(1,3-benzothiazol-2-yl)-2-phenoxyethyl]amino]methyl]phenoxy]propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[3-[[[2-(1,3-benzothiazol-2-yl)-2-phenoxyethyl]amino]methyl]phenoxy]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-[[[2-(1,3-benzothiazol-2-yl)-2-phenoxy-ethyl]amino]methyl]phenoxy]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-[[[2-(1,3-benzothiazol-2-yl)-2-phenoxy-ethyl]amino]methyl]phenoxy]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24N2O4S/c1-17(25(28)29)30-20-11-7-8-18(14-20)15-26-16-22(31-19-9-3-2-4-10-19)24-27-21-12-5-6-13-23(21)32-24/h2-14,17,22,26H,15-16H2,1H3,(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
RSFNXYUZGRGKKL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
448.14567842

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
448.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)OC1=CC=CC(=C1)CNCC(C2=NC3=CC=CC=C3S2)OC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)O)OC1=CC=CC(=C1)CNCC(C2=NC3=CC=CC=C3S2)OC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.14567842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  10  8
1  13  8
12  15  8
12  16  8
13  14  8
13  19  8
14  20  8
15  18  8
16  21  8
17  25  8
17  26  8
18  22  8
19  23  8
20  24  8
21  22  8
23  24  8
25  28  8
26  29  8
27  30  3
28  31  8
29  31  8
7  10  8
7  14  8
8  9  3

$$$$