70225865
  -OEChem-05132406332D

 58 62  0     1  0  0  0  0  0999 V2000
    4.6783    1.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8497   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8497    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8007   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8007   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2619    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9804   -0.1796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3127   -1.8511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1018   -2.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1018    0.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3127    0.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9296   -1.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4173   -1.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4173   -0.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9296    0.3744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988    1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249    2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3 17  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  2  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 41  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  2  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 30  1  0  0  0  0
 27 52  1  0  0  0  0
 28 31  1  0  0  0  0
 28 53  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
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 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70225865

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAeIAAAAwYMAAAAAAAFgB9AAAHgQAAAAADhyh3gIyx7IIFAikAyRiRACD+KBhKjhImDw27JgNJqLksZuGOCrkwBHq6AeQ0PIPoAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-[3-(cyclopentoxy)-4-methoxy-phenyl]-1-phenyl-ethyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylethyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylethyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylethyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-(3-cyclopentyloxy-4-methoxy-phenyl)-1-phenyl-ethyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-[3-(cyclopentoxy)-4-methoxy-phenyl]-1-phenyl-ethyl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H27NO2S/c1-27(19-10-4-3-5-11-19,26-28-22-14-8-9-15-25(22)31-26)20-16-17-23(29-2)24(18-20)30-21-12-6-7-13-21/h3-5,8-11,14-18,21H,6-7,12-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
TVSDBSJIAACAGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
429.17625028

> <PUBCHEM_MOLECULAR_FORMULA>
C27H27NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
429.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)(C2=CC(=C(C=C2)OC)OC3CCCC3)C4=NC5=CC=CC=C5S4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1)(C2=CC(=C(C=C2)OC)OC3CCCC3)C4=NC5=CC=CC=C5S4

> <PUBCHEM_CACTVS_TPSA>
59.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.17625028

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  22  8
10  16  3
11  13  8
11  18  8
12  13  8
12  17  8
14  20  8
14  21  8
17  19  8
18  19  8
20  24  8
21  25  8
22  23  8
22  27  8
23  28  8
24  26  8
25  26  8
27  30  8
28  31  8
30  31  8
4  15  8
4  23  8

$$$$