22100962
  -OEChem-05052417592D

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    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
    9.1279    0.7990    0.0000 N   0  0  3  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
    8.6279    1.6651    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
    7.1279    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
    7.6279   -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
   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
   11.6279   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.9330    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
   10.6279   -1.7990    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
   11.6279   -1.7990    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
    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
    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
   10.7105    1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5079   -0.9330    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
   12.7479   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -2.3360    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 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  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
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 20 36  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22100962

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
435

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABEAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFgB9AAAHAYAAAAADArBXiQwwbMIEAikAyRiRACD8KBhDzhImDw4ZpgIIKLhk5GEIAhggADoyAcQgAAOAAIAAAIAAQAABAAABAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-5-chloro-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-2-[1-(phenylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1-benzyl-3,6-dihydro-2<I>H</I>-pyridin-4-yl)-5-chloro-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-5-chloro-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-chloranyl-2-[1-(phenylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-5-chloro-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17ClN2S/c20-16-6-7-18-17(12-16)21-19(23-18)15-8-10-22(11-9-15)13-14-4-2-1-3-5-14/h1-8,12H,9-11,13H2

> <PUBCHEM_IUPAC_INCHIKEY>
ZDICBICTFYTIFR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
340.0800974

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17ClN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
340.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC=C1C2=NC3=C(S2)C=CC(=C3)Cl)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC=C1C2=NC3=C(S2)C=CC(=C3)Cl)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
44.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.0800974

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  14  8
20  23  8
22  23  8
4  11  8
4  13  8

$$$$