
 CHEMBL1161824

 68 72  0  0  0  0  0  0  0  0999 V2000
    3.3268    1.6236    0.4083 C   0  0  0  0  0
    3.5770    0.1101    0.3141 C   0  0  0  0  0
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    4.0047    2.1876   -0.2444 H   0  0  0  0  0
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    2.8703   -1.6820    1.3666 H   0  0  0  0  0
    1.6262   -0.4558    1.1065 H   0  0  0  0  0
    3.9174   -2.3188   -0.6257 H   0  0  0  0  0
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    3.3011   -2.0026   -9.9020 H   0  0  0  0  0
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    0.5730   -5.8734   -2.9337 H   0  0  0  0  0
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   -0.3007   -2.8150   -0.4718 H   0  0  0  0  0
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    0.7055   -2.1581   -2.5212 H   0  0  0  0  0
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    5.5988    0.3565    0.0209 H   0  0  0  0  0
    5.2210   -1.1201    0.6240 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 36  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1161824

>  <PubChem CID>
44411634

>  <Formula>
C27H32N4O4S

>  <Molecular Weight>
508.637000

>  <IUPAC Name>
2-amino-N-[(2R)-1-(1,1-dioxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCC4(CC3)CS(=O)(=O)C5=CC=CC=C45)N

>  <Isomeric SMILES>
CC(C)(C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC4(CC3)CS(=O)(=O)C5=CC=CC=C45)N

>  <InChI Std. ID>
InChI=1S/C27H32N4O4S/c1-26(2,28)25(33)30-22(15-18-16-29-21-9-5-3-7-19(18)21)24(32)31-13-11-27(12-14-31)17-36(34,35)23-10-6-4-8-20(23)27/h3-10,16,22,29H,11-15,17,28H2,1-2H3,(H,30,33)/t22-/m1/s1

>  <InChI Key>
BDOOTOZOBIQTOH-JOCHJYFZSA-N

