55759351
  -OEChem-05082404132D

 49 52  0     0  0  0  0  0  0999 V2000
    2.0000    1.7990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.0057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.0670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1279   -0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2990    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   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2990    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
   12.1279   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1279   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1279   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    2.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453    1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   -0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105    1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202    2.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453   -0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5453   -1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2356   -1.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3179    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3179   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9379    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9379   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 16  1  0  0  0  0
  7 29  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 15  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55759351

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABkAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgYAAAAADQrF3iSwwbMIEAi8ByVyVACj8KBhDzhImDw4ZpgIoKLhk5GEIAhghgDoyA8QgAAOQAIAAAIAAQCABAAABAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1-piperidyl]-2-oxo-ethyl]sulfanylmethyl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1-piperidinyl]-2-oxoethyl]thio]methyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
4-[[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylmethyl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[2-[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxidanylidene-ethyl]sulfanylmethyl]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidino]-2-keto-ethyl]thio]methyl]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20ClN3OS2/c23-18-5-6-20-19(11-18)25-22(29-20)17-7-9-26(10-8-17)21(27)14-28-13-16-3-1-15(12-24)2-4-16/h1-6,11,17H,7-10,13-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
IVOANVXLTHOJAN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
441.0736323

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20ClN3OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
442.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C2=NC3=C(S2)C=CC(=C3)Cl)C(=O)CSCC4=CC=C(C=C4)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C2=NC3=C(S2)C=CC(=C3)Cl)C(=O)CSCC4=CC=C(C=C4)C#N

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.0736323

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
2  13  8
2  17  8
20  21  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
6  13  8
6  16  8

$$$$