41747301
  -OEChem-05112410332D

 43 46  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
   10.1279    0.7990    0.0000 S   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
   10.1279   -0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    1.7990    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
   10.6279   -1.7990    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    1.6651    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
    8.6279    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
    6.1279    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1279    0.7990    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
   11.6279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279    1.6651    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
   12.6279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6279    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    0.7990    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
   11.1279   -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
    7.7356    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
    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
    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
    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
   11.3179    2.2020    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
   12.9379   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9379    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7479    0.7990    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
  1 25  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 16  1  0  0  0  0
  8 27  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 27  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  2  0  0  0  0
 20 38  1  0  0  0  0
 21 26  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41747301

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
681

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABkAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHAYAQAAADQrBXiQwwbIIEAq0ByRiRHDj8LBhDzhImDw4ZpgIoKLhk5GEIAhggADoyA8QgAAOAAIAAAIEAQAABAAABAgCAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidino]sulfonylbenzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16ClN3O2S2/c20-15-5-6-17-16(11-15)22-19(26-17)13-7-9-23(10-8-13)27(24,25)18-4-2-1-3-14(18)12-21/h1-6,11,13H,7-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
IPDMZISGTVDKBP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
417.0372468

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16ClN3O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
417.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C2=NC3=C(S2)C=CC(=C3)Cl)S(=O)(=O)C4=CC=CC=C4C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C2=NC3=C(S2)C=CC(=C3)Cl)S(=O)(=O)C4=CC=CC=C4C#N

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.0372468

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
15  18  8
15  19  8
16  17  8
16  20  8
17  21  8
18  22  8
19  23  8
20  25  8
21  26  8
22  24  8
23  24  8
25  26  8
3  14  8
3  17  8
7  14  8
7  16  8

$$$$