
 CHEMBL1259005

 54 58  0  0  0  0  0  0  0  0999 V2000
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    7.4753    0.3553    0.3161 N   0  0  0  0  0
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    8.4727    3.8471   -0.8443 C   0  0  0  0  0
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    5.4662   -1.2277    0.3802 H   0  0  0  0  0
    7.5118   -4.9927   -2.1051 H   0  0  0  0  0
    5.0795   -4.8765   -1.8803 H   0  0  0  0  0
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    9.8710    2.7527    1.0525 H   0  0  0  0  0
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    8.0370    2.0714   -2.6674 H   0  0  0  0  0
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    7.4841    3.7834   -0.3789 H   0  0  0  0  0
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  3 32  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
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  7  8  2  0  0  0
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  9 21  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1259005

>  <PubChem CID>
49781448

>  <Formula>
C24H26N2S2

>  <Molecular Weight>
406.606000

>  <IUPAC Name>
1-methyl-4-[3-(5-methylthiophen-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(S1)C2=CC3=C(C=C2)SC4=CC=CC=C4CC3N5CCN(CC5)C

>  <Isomeric SMILES>
CC1=CC=C(S1)C2=CC3=C(C=C2)SC4=CC=CC=C4CC3N5CCN(CC5)C

>  <InChI Std. ID>
InChI=1S/C24H26N2S2/c1-17-7-9-23(27-17)19-8-10-24-20(15-19)21(26-13-11-25(2)12-14-26)16-18-5-3-4-6-22(18)28-24/h3-10,15,21H,11-14,16H2,1-2H3

>  <InChI Key>
JLCDZKSQUUANJO-UHFFFAOYSA-N

