
 CHEMBL3586033

 80 86  0  0  0  0  0  0  0  0999 V2000
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    8.8366   11.7341    3.3538 H   0  0  0  0  0
    8.7992    9.4218    2.4591 H   0  0  0  0  0
    2.8662    5.7839   -0.6713 H   0  0  0  0  0
    2.0023    6.7897    1.9884 H   0  0  0  0  0
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    2.0572    8.7328    0.3160 H   0  0  0  0  0
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    0.5544    8.0002   -3.5872 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3586033

>  <PubChem CID>
122180027

>  <Formula>
C34H38N4O4

>  <Molecular Weight>
566.702000

>  <IUPAC Name>
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-5-[(1R,5S)-8-propan-2-yl-8-azabicyclo[3.2.1]oct-3-en-3-yl]pyridine-3-carboxamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)N1C2CCC1C=C(C2)C3=CC(=C(N=C3)NCC4=CC5=C(CCO5)C=C4)C(=O)NCC6COC7=CC=CC=C7O6

>  <Isomeric SMILES>
CC(C)N1[C@@H]2CC[C@H]1C=C(C2)C3=CC(=C(N=C3)NCC4=CC5=C(CCO5)C=C4)C(=O)NC[C@H]6COC7=CC=CC=C7O6

>  <InChI Std. ID>
InChI=1S/C34H38N4O4/c1-21(2)38-26-9-10-27(38)15-24(14-26)25-16-29(34(39)37-19-28-20-41-30-5-3-4-6-31(30)42-28)33(36-18-25)35-17-22-7-8-23-11-12-40-32(23)13-22/h3-8,13-14,16,18,21,26-28H,9-12,15,17,19-20H2,1-2H3,(H,35,36)(H,37,39)/t26-,27+,28-/m0/s1

>  <InChI Key>
KEOZUNFWVFOURD-IARZGTGTSA-N

