70188070
  -OEChem-04242413172D

 56 59  0     0  0  0  0  0  0999 V2000
    9.7619   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    4.6349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -1.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1793   -2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8695   -2.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3445   -2.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6542   -1.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1419   -3.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719   -2.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9519   -5.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3819   -3.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719   -5.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819    1.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    4.0422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    4.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    1.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.6401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  2  0  0  0  0
  5 24  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  2  0  0  0  0
 13 43  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  2  0  0  0  0
 19 48  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 53  1  0  0  0  0
 29 31  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  2  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70188070

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABgAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyF3gCwz7IIFAisAyTyTACD+KBhKjhImD02bJgMJqrksZuGOijmwBHo6AeQwMAOAIAAAAAAAQABAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(5-phenylpentylsulfanyl)phenyl] 2-(1,3-benzothiazol-2-yl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,3-benzothiazol-2-yl)acetic acid [4-(5-phenylpentylthio)phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(5-phenylpentylsulfanyl)phenyl] 2-(1,3-benzothiazol-2-yl)acetate

> <PUBCHEM_IUPAC_NAME>
[4-(5-phenylpentylsulfanyl)phenyl] 2-(1,3-benzothiazol-2-yl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(5-phenylpentylsulfanyl)phenyl] 2-(1,3-benzothiazol-2-yl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,3-benzothiazol-2-yl)acetic acid [4-(5-phenylpentylthio)phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H25NO2S2/c28-26(19-25-27-23-12-6-7-13-24(23)31-25)29-21-14-16-22(17-15-21)30-18-8-2-5-11-20-9-3-1-4-10-20/h1,3-4,6-7,9-10,12-17H,2,5,8,11,18-19H2

> <PUBCHEM_IUPAC_INCHIKEY>
QMUMUIVUXKPVEK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
447.13267139

> <PUBCHEM_MOLECULAR_FORMULA>
C26H25NO2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
447.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCCCCSC2=CC=C(C=C2)OC(=O)CC3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCCCCSC2=CC=C(C=C2)OC(=O)CC3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
92.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.13267139

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
11  12  8
11  13  8
12  15  8
13  16  8
14  18  8
14  19  8
15  17  8
16  17  8
18  21  8
19  22  8
2  24  8
2  25  8
20  21  8
20  22  8
25  26  8
25  28  8
26  29  8
28  30  8
29  31  8
30  31  8
5  24  8
5  26  8

$$$$