66875824
  -OEChem-04262416102D

 59 62  0     1  0  0  0  0  0999 V2000
    5.5364   -1.7933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -3.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364   -3.4028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -2.5981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6200   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    2.5981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6200    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242   -3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1200   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1200   -4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7400   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950   -2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950   -1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950   -0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2400    1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950    3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950    3.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4300    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242   -0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242   -4.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212   -1.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212   -3.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569    4.6401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    4.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831    4.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -2.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -4.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4300   -2.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4300   -4.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2400   -3.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 30  1  0  0  0  0
  4 59  1  0  0  0  0
  5 30  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 39  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  2  0  0  0  0
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 15 40  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
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 18 22  2  0  0  0  0
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 19 29  1  0  0  0  0
 20 27  1  0  0  0  0
 20 43  1  0  0  0  0
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 21 22  1  0  0  0  0
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 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
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 28 54  1  0  0  0  0
 29 32  2  0  0  0  0
 29 55  1  0  0  0  0
 31 33  2  0  0  0  0
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 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66875824

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQQCAAADBzh3gYyz7LIFgisAyTyTAaD+KBhKjhImL1+bJgPJrLk8Z+HeCjk0BH76AewwBAOAAABAAAAAQAAAAIAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26N2O4S/c1-2-22(26(29)30)32-20-12-8-9-18(15-20)16-27-17-23(31-19-10-4-3-5-11-19)25-28-21-13-6-7-14-24(21)33-25/h3-15,22-23,27H,2,16-17H2,1H3,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
AFPKCCWWEZCNLW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
462.16132849

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
462.6

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

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

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.16132849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  11  8
1  13  8
12  15  8
12  18  8
13  14  8
13  23  8
14  24  8
15  16  8
16  21  8
17  20  3
18  22  8
19  28  8
19  29  8
21  22  8
23  25  8
24  26  8
25  26  8
28  31  8
29  32  8
31  33  8
32  33  8
7  11  8
7  14  8
8  9  3

$$$$