
 CHEMBL3586032

 76 82  0  0  0  0  0  0  0  0999 V2000
    3.0287   -2.8006   -3.3922 C   0  0  0  0  0
    2.5803   -1.6621   -2.5143 C   0  0  0  0  0
    1.5183   -1.0797   -2.7388 O   0  0  0  0  0
    3.4204   -1.2950   -1.4876 N   0  0  0  0  0
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    4.0844    0.9786   -1.6230 C   0  0  0  0  0
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    7.3133    1.9827   -5.1064 N   0  0  0  0  0
    6.6200    1.1642   -4.2783 C   0  0  0  0  0
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    5.7890    5.7850   -2.6694 N   0  0  0  0  0
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    5.2859    9.5543   -2.9097 C   0  0  0  0  0
    4.8422   10.4448   -3.9383 O   0  0  0  0  0
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    2.0350    8.2981   -5.0107 C   0  0  0  0  0
    3.2276    8.6799   -4.3985 C   0  0  0  0  0
    3.8805    7.7202   -3.6698 O   0  0  0  0  0
    2.1579   -3.2246   -3.9017 H   0  0  0  0  0
    3.4937   -3.6004   -2.8124 H   0  0  0  0  0
    3.7271   -2.4238   -4.1454 H   0  0  0  0  0
    4.9730   -2.7570   -1.4430 H   0  0  0  0  0
    6.0284   -0.9449    0.4194 H   0  0  0  0  0
    4.8638   -2.1996    0.8531 H   0  0  0  0  0
    3.2122   -0.7074    1.2325 H   0  0  0  0  0
    4.3466    0.6292    0.9915 H   0  0  0  0  0
    2.2154    0.2898   -0.7458 H   0  0  0  0  0
    3.6756    1.9827   -1.6817 H   0  0  0  0  0
    5.6462   -1.2724   -3.2007 H   0  0  0  0  0
    6.7391   -0.8776   -1.8674 H   0  0  0  0  0
    5.6546    3.2976   -1.8744 H   0  0  0  0  0
    6.5940    0.1348   -4.6229 H   0  0  0  0  0
    8.5552    4.8657   -5.2352 H   0  0  0  0  0
    8.1339    2.8389   -7.3823 H   0  0  0  0  0
    9.5472    2.8220   -6.3163 H   0  0  0  0  0
   11.4022    4.3324   -6.7144 H   0  0  0  0  0
   11.8028    6.7934  -11.0372 H   0  0  0  0  0
   11.1123    8.2599  -10.2690 H   0  0  0  0  0
   13.6655    7.3335   -9.6610 H   0  0  0  0  0
   12.6625    8.1881   -8.4747 H   0  0  0  0  0
    8.7159    6.5638  -10.2913 H   0  0  0  0  0
    7.6408    4.9096   -8.7816 H   0  0  0  0  0
    4.8962    5.3158   -2.7668 H   0  0  0  0  0
    6.7538    7.4842   -1.9433 H   0  0  0  0  0
    5.0805    7.2227   -1.4009 H   0  0  0  0  0
    5.8324    7.9658   -4.2949 H   0  0  0  0  0
    6.3090    9.8432   -2.6470 H   0  0  0  0  0
    4.6549    9.7119   -2.0250 H   0  0  0  0  0
    3.3483   11.9274   -5.4074 H   0  0  0  0  0
    1.2329   11.2443   -6.5144 H   0  0  0  0  0
    0.3906    8.9221   -6.2564 H   0  0  0  0  0
    1.6702    7.2806   -4.9041 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3586032

>  <PubChem CID>
122180026

>  <Formula>
C33H34N4O5

>  <Molecular Weight>
566.658000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

>  <Isomeric SMILES>
CC(=O)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/C33H34N4O5/c1-20(38)37-25-8-9-26(37)14-23(13-25)24-15-28(33(39)36-18-27-19-41-29-4-2-3-5-30(29)42-27)32(35-17-24)34-16-21-6-7-22-10-11-40-31(22)12-21/h2-7,12-13,15,17,25-27H,8-11,14,16,18-19H2,1H3,(H,34,35)(H,36,39)/t25-,26+,27-/m0/s1

>  <InChI Key>
UZJCBPUZLIMFRR-VJGNERBWSA-N

