52534969
  -OEChem-05142408002D

 40 42  0     0  0  0  0  0  0999 V2000
    2.0000    1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4580    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3925   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2585    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4614    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3275   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  4 15  1  0  0  0  0
  5 19  3  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  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 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 40  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
52534969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHAYQAAAADQrBViQwwbPIEAi0BSRiRACD8KBhDzhImLw4ZpgIoKLhk5GEIAhgkADoyA8QAAAKAAIAAAIAAQAABAAABAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]butanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(5-chloro-1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]butanenitrile

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]butyronitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18ClN3S/c17-13-3-4-15-14(11-13)19-16(21-15)12-5-9-20(10-6-12)8-2-1-7-18/h3-4,11-12H,1-2,5-6,8-10H2/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
UAXWTMMWPMSYBJ-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
320.0988215

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19ClN3S+

> <PUBCHEM_MOLECULAR_WEIGHT>
320.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C[NH+](CCC1C2=NC3=C(S2)C=CC(=C3)Cl)CCCC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[NH+](CCC1C2=NC3=C(S2)C=CC(=C3)Cl)CCCC#N

> <PUBCHEM_CACTVS_TPSA>
69.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.0988215

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  16  8
15  17  8
16  18  8
17  20  8
18  21  8
2  12  8
2  16  8
20  21  8
4  12  8
4  15  8

$$$$