
 CHEMBL113432

 95100  0  0  0  0  0  0  0  0999 V2000
    1.6838    1.0006   -1.6259 C   0  0  0  0  0
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    5.1340  -11.2338    3.4696 H   0  0  0  0  0
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    8.0096  -11.1347    3.5118 H   0  0  0  0  0
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    5.2253    1.9259    3.0018 H   0  0  0  0  0
    3.7868    2.8780    2.6255 H   0  0  0  0  0
    5.2827    3.1165    1.6856 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL113432

>  <PubChem CID>
44340928

>  <Formula>
C39H50N4O2

>  <Molecular Weight>
606.855000

>  <IUPAC Name>
1-(3-azabicyclo[2.2.2]octan-3-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-[2-[2-(1-hydroxyethyl)pyridin-4-yl]ethylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=CC(=C1)C2=C(C3=C(N2)C=CC(=C3)C(C)(C)C(=O)N4CC5CCC4CC5)C(C)CNCCC6=CC(=NC=C6)C(C)O)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)C2=C(C3=C(N2)C=CC(=C3)C(C)(C)C(=O)N4CC5CCC4CC5)[C@H](C)CNCCC6=CC(=NC=C6)C(C)O)C

>  <InChI Std. ID>
InChI=1S/C39H50N4O2/c1-24-17-25(2)19-30(18-24)37-36(26(3)22-40-15-13-28-14-16-41-35(20-28)27(4)44)33-21-31(9-12-34(33)42-37)39(5,6)38(45)43-23-29-7-10-32(43)11-8-29/h9,12,14,16-21,26-27,29,32,40,42,44H,7-8,10-11,13,15,22-23H2,1-6H3/t26-,27?,29?,32?/m1/s1

>  <InChI Key>
AFYQABBRKIZIFQ-YHQYICKOSA-N

