
 CHEMBL3593632

 79 85  0  0  0  0  0  0  0  0999 V2000
    1.6271    0.6216    0.4487 C   0  0  0  0  0
    2.8728   -0.1427    0.0810 C   0  0  0  0  0
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    3.3345   -0.0310   -1.2218 N   0  0  0  0  0
    4.5833   -0.7172   -1.5626 C   0  0  0  0  0
    5.2612   -0.1163   -2.8028 C   0  0  0  0  0
    4.3211   -0.1731   -4.0140 C   0  0  0  0  0
    2.8819    0.1852   -3.6453 C   0  0  0  0  0
    2.7630    0.8438   -2.2646 C   0  0  0  0  0
    3.4014    2.2541   -2.2222 C   0  0  0  0  0
    4.9198    2.3604   -2.3000 C   0  0  0  0  0
    5.7243    1.3021   -2.5355 C   0  0  0  0  0
    5.5171    3.7031   -2.0561 C   0  0  0  0  0
    4.9541    4.6307   -1.1760 C   0  0  0  0  0
    5.5035    5.9178   -1.0216 C   0  0  0  0  0
    6.6674    6.2469   -1.7298 C   0  0  0  0  0
    7.2273    5.3633   -2.5868 N   0  0  0  0  0
    6.6493    4.1435   -2.7349 C   0  0  0  0  0
    7.2578    7.5212   -1.6082 N   0  0  0  0  0
    8.4631    7.7043   -2.4160 C   0  0  0  0  0
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    4.7595    6.8610   -0.1442 C   0  0  0  0  0
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    4.8638    8.1990   -0.4504 N   0  0  0  0  0
    4.2005    9.2394    0.3108 C   0  0  0  0  0
    5.0335    9.7267    1.5024 C   0  0  0  0  0
    4.2546   10.7909    2.2734 C   0  0  0  0  0
    4.9916   11.2445    3.4139 O   0  0  0  0  0
    6.2915   11.5257    3.0828 C   0  0  0  0  0
    7.0134   12.3048    3.9857 C   0  0  0  0  0
    8.3362   12.6504    3.7044 C   0  0  0  0  0
    8.9366   12.2102    2.5242 C   0  0  0  0  0
    8.2174   11.4179    1.6279 C   0  0  0  0  0
    6.8986   11.0670    1.9107 C   0  0  0  0  0
    6.2584   10.2841    0.9868 O   0  0  0  0  0
    0.7665    0.2117   -0.0858 H   0  0  0  0  0
    1.7412    1.6857    0.2340 H   0  0  0  0  0
    1.4470    0.5197    1.5232 H   0  0  0  0  0
    5.2649   -0.6900   -0.7038 H   0  0  0  0  0
    4.3291   -1.7690   -1.7436 H   0  0  0  0  0
    6.1540   -0.7103   -3.0387 H   0  0  0  0  0
    4.3301   -1.1861   -4.4370 H   0  0  0  0  0
    4.6783    0.4883   -4.8141 H   0  0  0  0  0
    2.4456    0.8265   -4.4200 H   0  0  0  0  0
    2.2865   -0.7378   -3.6428 H   0  0  0  0  0
    1.6931    0.9684   -2.0636 H   0  0  0  0  0
    2.9704    2.8593   -3.0308 H   0  0  0  0  0
    3.0654    2.7040   -1.2834 H   0  0  0  0  0
    6.8068    1.4144   -2.5189 H   0  0  0  0  0
    4.0681    4.3851   -0.5962 H   0  0  0  0  0
    7.1500    3.5156   -3.4682 H   0  0  0  0  0
    7.4536    7.7073   -0.6236 H   0  0  0  0  0
    8.2670    7.4976   -3.4756 H   0  0  0  0  0
    9.2484    7.0251   -2.0592 H   0  0  0  0  0
    6.9963   10.0701   -2.2477 H   0  0  0  0  0
   10.6096   13.4593   -1.2399 H   0  0  0  0  0
   10.8383   13.5740   -3.0122 H   0  0  0  0  0
    8.5454   14.5014   -1.6346 H   0  0  0  0  0
    8.5885   14.1230   -3.3640 H   0  0  0  0  0
   11.9189   10.8793   -2.4059 H   0  0  0  0  0
   11.0538    8.5604   -2.4537 H   0  0  0  0  0
    5.5402    8.4732   -1.1606 H   0  0  0  0  0
    3.2299    8.8628    0.6515 H   0  0  0  0  0
    4.0269   10.0603   -0.3943 H   0  0  0  0  0
    5.2981    8.8856    2.1566 H   0  0  0  0  0
    3.3057   10.3853    2.6396 H   0  0  0  0  0
    4.0266   11.6613    1.6439 H   0  0  0  0  0
    6.5415   12.6526    4.9005 H   0  0  0  0  0
    8.8965   13.2652    4.4041 H   0  0  0  0  0
    9.9658   12.4799    2.3023 H   0  0  0  0  0
    8.6875   11.0689    0.7135 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  4  1  0  0  0
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  4  5  1  0  0  0
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  6 12  1  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8  9  1  0  0  0
  8 52  1  0  0  0
  8 53  1  0  0  0
  9 10  1  0  0  0
  9 54  1  0  0  0
 10 11  1  0  0  0
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 42 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3593632

>  <PubChem CID>
122182043

>  <Formula>
C34H36N4O5

>  <Molecular Weight>
580.685000

>  <IUPAC Name>
5-[(1R,5S)-7-acetyl-7-azabicyclo[3.2.2]non-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>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)N1CC2CCC1CC(=C2)C3=CC(=C(N=C3)NCC4=CC5=C(CCO5)C=C4)C(=O)NCC6COC7=CC=CC=C7O6

>  <Isomeric SMILES>
CC(=O)N1C[C@H]2CC[C@@H]1CC(=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/C34H36N4O5/c1-21(39)38-19-23-7-9-27(38)14-25(12-23)26-15-29(34(40)37-18-28-20-42-30-4-2-3-5-31(30)43-28)33(36-17-26)35-16-22-6-8-24-10-11-41-32(24)13-22/h2-6,8,12-13,15,17,23,27-28H,7,9-11,14,16,18-20H2,1H3,(H,35,36)(H,37,40)/t23-,27+,28-/m0/s1

>  <InChI Key>
YAIYAMAFXPLZQQ-LBNPDIFZSA-N

