
 CHEMBL306265

 40 43  0  0  0  0  0  0  0  0999 V2000
   -0.9888    0.9031   -1.4048 C   0  0  0  0  0
    0.5365    0.9917   -1.2047 C   0  0  0  0  0
    1.0816    0.0020   -0.2613 N   0  0  0  0  0
    0.7529   -1.3460   -0.7465 C   0  0  0  0  0
   -0.6763   -1.5301   -1.1619 C   0  0  0  0  0
   -1.5267   -0.5197   -1.4504 C   0  0  0  0  0
   -2.8901   -0.8865   -1.7542 C   0  0  0  0  0
   -3.3808   -2.1134   -1.7497 N   0  0  0  0  0
   -4.7313   -2.1183   -2.0437 C   0  0  0  0  0
   -5.5582   -3.2580   -2.1074 C   0  0  0  0  0
   -6.9153   -3.1159   -2.4131 C   0  0  0  0  0
   -7.4534   -1.8560   -2.6552 C   0  0  0  0  0
   -6.6521   -0.7110   -2.5985 C   0  0  0  0  0
   -5.2906   -0.8671   -2.2889 C   0  0  0  0  0
   -4.0659    0.3274   -2.1398 S   0  0  0  0  0
    0.6071    0.2532    1.1117 C   0  0  0  0  0
    1.2547   -0.6314    2.1586 C   0  0  0  0  0
    2.6451   -0.6234    2.3454 C   0  0  0  0  0
    3.2339   -1.4383    3.3153 C   0  0  0  0  0
    2.4351   -2.2629    4.1050 C   0  0  0  0  0
    1.0530   -2.2818    3.9330 C   0  0  0  0  0
    0.4643   -1.4679    2.9630 C   0  0  0  0  0
    3.1599   -3.2665    5.3003 Cl  0  0  0  0  0
   -1.2374    1.4245   -2.3370 H   0  0  0  0  0
   -1.4897    1.4388   -0.5884 H   0  0  0  0  0
    1.0314    0.8535   -2.1759 H   0  0  0  0  0
    0.8069    2.0070   -0.8884 H   0  0  0  0  0
    1.0147   -2.1081   -0.0045 H   0  0  0  0  0
    1.3868   -1.5692   -1.6147 H   0  0  0  0  0
   -1.0088   -2.5662   -1.2069 H   0  0  0  0  0
   -5.1325   -4.2379   -1.9157 H   0  0  0  0  0
   -7.5507   -3.9974   -2.4588 H   0  0  0  0  0
   -8.5111   -1.7586   -2.8914 H   0  0  0  0  0
   -7.0735    0.2716   -2.7872 H   0  0  0  0  0
   -0.4835    0.1647    1.1873 H   0  0  0  0  0
    0.8451    1.2884    1.3920 H   0  0  0  0  0
    3.2723    0.0133    1.7243 H   0  0  0  0  0
    4.3123   -1.4260    3.4462 H   0  0  0  0  0
    0.4294   -2.9263    4.5465 H   0  0  0  0  0
   -0.6158   -1.4956    2.8337 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  7 15  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
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 16 35  1  0  0  0
 16 36  1  0  0  0
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 17 22  1  0  0  0
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 19 20  2  0  0  0
 19 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL306265

>  <PubChem CID>
10359942

>  <Formula>
C19H17ClN2S

>  <Molecular Weight>
340.869000

>  <IUPAC Name>
2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CC=C1C2=NC3=CC=CC=C3S2)CC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
C1CN(CC=C1C2=NC3=CC=CC=C3S2)CC4=CC=C(C=C4)Cl

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

>  <InChI Key>
ASYJQHKPLFUJFY-UHFFFAOYSA-N

