3223531
  -OEChem-05122413422D

 62 66  0     1  0  0  0  0  0999 V2000
    9.2619    1.2320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.0368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    2.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    2.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -0.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    2.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    2.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -0.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    0.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1419   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6542   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3445   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7869   -0.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7869   -0.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7368   -0.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7368   -0.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3445    0.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6542    0.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7249   -1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9519   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7988   -2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4221    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 21  1  0  0  0  0
  2 19  1  0  0  0  0
  2 28  1  0  0  0  0
  5 22  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  8 19  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  2  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 59  1  0  0  0  0
 31 33  1  0  0  0  0
 31 60  1  0  0  0  0
 32 33  2  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3223531

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
785

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB9AAAHgQAQAAADQjB3gQywbMIEAqsAyVyVHDD8LBlCjhImD04ZNgIILLglZGEIQhghgDoyYcYiACOEAAAAAAAAQAgAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[[4-(1,3-benzothiazol-2-yl)-1-piperidyl]sulfonyl]phenyl]-(3-methyl-1-piperidyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[[4-(1,3-benzothiazol-2-yl)-1-piperidinyl]sulfonyl]phenyl]-(3-methyl-1-piperidinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(3-methylpiperidin-1-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(3-methylpiperidin-1-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]-(3-methylpiperidin-1-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[4-(1,3-benzothiazol-2-yl)piperidino]sulfonylphenyl]-(3-methylpiperidino)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29N3O3S2/c1-18-5-4-14-27(17-18)25(29)20-8-10-21(11-9-20)33(30,31)28-15-12-19(13-16-28)24-26-22-6-2-3-7-23(22)32-24/h2-3,6-11,18-19H,4-5,12-17H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JHIIJDCJZKWCAL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
483.16503414

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
483.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCN(C1)C(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC(CC3)C4=NC5=CC=CC=C5S4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCN(C1)C(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC(CC3)C4=NC5=CC=CC=C5S4

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
483.16503414

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
14  20  3
2  19  8
2  28  8
21  24  8
21  25  8
23  26  8
23  27  8
24  26  8
25  27  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
8  19  8
8  29  8

$$$$