56460554
  -OEChem-04242422312D

 40 43  0     0  0  0  0  0  0999 V2000
   11.2619   -1.3660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.1708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619    0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    1.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    1.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -0.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    1.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -0.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719    1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  4 14  1  0  0  0  0
  5 24  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56460554

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
484

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHAYAAAAADQrBXiQwwbMIEAi0ByRiRACj8KBhDzhImDw4ZpgIoKLhk5GEIAhggADoyA8QgAAOCAAAAAIBAQAQAAAABAICAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(1,3-benzothiazol-2-yl)-1-piperidinyl]-2-chlorobenzonitrile

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16ClN3S/c20-16-11-15(6-5-14(16)12-21)23-9-7-13(8-10-23)19-22-17-3-1-2-4-18(17)24-19/h1-6,11,13H,7-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
VTYRUULMZUTNPM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
353.0753464

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16ClN3S

> <PUBCHEM_MOLECULAR_WEIGHT>
353.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C2=NC3=CC=CC=C3S2)C4=CC(=C(C=C4)C#N)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C2=NC3=CC=CC=C3S2)C4=CC(=C(C=C4)C#N)Cl

> <PUBCHEM_CACTVS_TPSA>
68.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.0753464

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  15  8
12  16  8
13  14  8
13  19  8
14  20  8
15  17  8
16  18  8
17  21  8
18  21  8
19  22  8
2  11  8
2  13  8
20  23  8
22  23  8
4  11  8
4  14  8

$$$$