
 CHEMBL462335

 69 73  0  0  0  0  0  0  0  0999 V2000
    2.6174    1.4391   -0.6083 C   0  0  0  0  0
    2.6770    0.5542    0.5651 N   0  0  0  0  0
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    8.6623   -2.1524    4.9950 H   0  0  0  0  0
  1  2  1  0  0  0
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  2 19  1  0  0  0
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 35 37  1  0  0  0
 35 36  2  0  0  0
M  CHG  2  35   1  37  -1
M  END

>  <Chemical Name>
CHEMBL462335

>  <PubChem CID>
44564745

>  <Formula>
C29H32N4O3S

>  <Molecular Weight>
516.660000

>  <IUPAC Name>
3-[methyl-[2-(9H-thioxanthen-9-yl)ethyl]amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(CCC1C2=CC=CC=C2SC3=CC=CC=C13)CCC(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]

>  <Isomeric SMILES>
CN(CCC1C2=CC=CC=C2SC3=CC=CC=C13)CCC(=O)N4CCN(CC4)C5=CC=C(C=C5)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C29H32N4O3S/c1-30(16-14-24-25-6-2-4-8-27(25)37-28-9-5-3-7-26(24)28)17-15-29(34)32-20-18-31(19-21-32)22-10-12-23(13-11-22)33(35)36/h2-13,24H,14-21H2,1H3

>  <InChI Key>
HSWFDFXDSSMRAL-UHFFFAOYSA-N

