69584419
  -OEChem-04252404342D

 61 63  0     0  0  0  0  0  0999 V2000
    4.6783    2.1038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -0.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -0.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445    0.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1793   -1.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8695   -1.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793    0.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3445   -1.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6542   -0.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    4.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    4.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249    3.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249   -0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7619   -3.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6419   -3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719   -4.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 23  2  0  0  0  0
  7 20  2  0  0  0  0
  7 22  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
  8 34  1  0  0  0  0
  9 11  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
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
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 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
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 14 16  1  0  0  0  0
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 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69584419

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIyz7IIFAisAyTyTACD+KBhKjhImD027NgNJ6LksZuGOCrlwBXq6Iew8B4OIAABCAAAQQBAAAIQAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[4-(1,3-benzothiazol-2-yl)-2,6-dimethoxy-phenoxy]hexyl 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-propenoic acid 6-[4-(1,3-benzothiazol-2-yl)-2,6-dimethoxyphenoxy]hexyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[4-(1,3-benzothiazol-2-yl)-2,6-dimethoxyphenoxy]hexyl 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_NAME>
6-[4-(1,3-benzothiazol-2-yl)-2,6-dimethoxyphenoxy]hexyl 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[4-(1,3-benzothiazol-2-yl)-2,6-dimethoxy-phenoxy]hexyl 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylacrylic acid 6-[4-(1,3-benzothiazol-2-yl)-2,6-dimethoxy-phenoxy]hexyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29NO5S/c1-17(2)25(27)31-14-10-6-5-9-13-30-23-20(28-3)15-18(16-21(23)29-4)24-26-19-11-7-8-12-22(19)32-24/h7-8,11-12,15-16H,1,5-6,9-10,13-14H2,2-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
HFVGNIHOFIJLJO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
455.17664420

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
455.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C(=O)OCCCCCCOC1=C(C=C(C=C1OC)C2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)C(=O)OCCCCCCOC1=C(C=C(C=C1OC)C2=NC3=CC=CC=C3S2)OC

> <PUBCHEM_CACTVS_TPSA>
95.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.17664420

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  20  8
1  21  8
14  15  8
14  16  8
15  18  8
16  19  8
17  18  8
17  19  8
21  22  8
21  24  8
22  25  8
24  26  8
25  27  8
26  27  8
7  20  8
7  22  8

$$$$