2327941
  -OEChem-05132421552D

 43 46  0     0  0  0  0  0  0999 V2000
    9.2619   -0.3776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.1824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -0.3776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.3776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793   -1.4557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695   -1.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    1.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    0.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6542   -1.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3445   -1.4557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3445    0.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6542    1.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7368   -0.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7368    0.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2327941

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgBQAAAHgQAQAAADAjB2AQwwYIAAAKIAiVSUHDCABAlAgAIiBkIZMgIIDLAlZGEIQhghADIyYcYiACOAAQAAAAEAAAACAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(1-piperidylsulfonyl)phenyl]-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(1-piperidinylsulfonyl)phenyl]-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_NAME>
2-(4-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-piperidin-1-ylsulfonylphenyl)-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-piperidinosulfonylphenyl)-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2O3S2/c21-18-16-6-2-3-7-17(16)24-20(18)14-8-10-15(11-9-14)25(22,23)19-12-4-1-5-13-19/h2-3,6-11H,1,4-5,12-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
FWBFBHJOMWWQBN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
374.07588479

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
374.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)N3C(=O)C4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)N3C(=O)C4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
91.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.07588479

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
13  14  8
13  15  8
14  17  8
15  18  8
16  17  8
16  18  8
19  20  8
2  21  8
2  7  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
7  19  8

$$$$