
 CHEMBL3329371

 61 64  0  0  0  0  0  0  0  0999 V2000
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    0.3700    5.7704    3.5367 N   0  0  0  0  0
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    4.8513   10.3924   -3.4938 H   0  0  0  0  0
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    2.3380    7.5012    2.4666 H   0  0  0  0  0
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    0.1645    5.5877    1.4442 H   0  0  0  0  0
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  9 36  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3329371

>  <PubChem CID>
118712354

>  <Formula>
C22H33N3O2S

>  <Molecular Weight>
403.585000

>  <IUPAC Name>
7,8-dimethoxy-N-(2-piperidin-1-ylethyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine-1-carbothioamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C=C2C3C(CCCN3C(=S)NCCN4CCCCC4)CC2=C1)OC

>  <Isomeric SMILES>
COC1=C(C=C2C3C(CCCN3C(=S)NCCN4CCCCC4)CC2=C1)OC

>  <InChI Std. ID>
InChI=1S/C22H33N3O2S/c1-26-19-14-17-13-16-7-6-11-25(21(16)18(17)15-20(19)27-2)22(28)23-8-12-24-9-4-3-5-10-24/h14-16,21H,3-13H2,1-2H3,(H,23,28)

>  <InChI Key>
BGYBSOCHWMXEFL-UHFFFAOYSA-N

