
 CHEMBL3593634

 75 80  0  0  0  0  0  0  0  0999 V2000
    4.3610   -1.5365   -0.2264 C   0  0  0  0  0
    3.5070   -0.2983   -0.3412 C   0  0  0  0  0
    2.9833    0.1883    0.6606 O   0  0  0  0  0
    3.3561    0.2433   -1.6102 N   0  0  0  0  0
    4.0833   -0.2360   -2.7849 C   0  0  0  0  0
    3.8498    0.6322   -4.0342 C   0  0  0  0  0
    2.3522    0.8464   -4.2596 C   0  0  0  0  0
    1.6448    1.3601   -3.0035 C   0  0  0  0  0
    2.5695    1.4707   -1.7803 C   0  0  0  0  0
    3.4771    2.7249   -1.8200 C   0  0  0  0  0
    4.4462    2.8827   -2.9873 C   0  0  0  0  0
    4.5745    1.9590   -3.9634 C   0  0  0  0  0
    5.2526    4.1392   -3.0403 C   0  0  0  0  0
    4.8037    5.3423   -2.4912 C   0  0  0  0  0
    5.5842    6.5117   -2.5577 C   0  0  0  0  0
    6.8485    6.4543   -3.1668 C   0  0  0  0  0
    7.3046    5.3031   -3.7049 N   0  0  0  0  0
    6.5205    4.1950   -3.6183 C   0  0  0  0  0
    7.6639    7.6003   -3.2431 N   0  0  0  0  0
    8.9631    7.4154   -3.8817 C   0  0  0  0  0
    9.7949    8.6781   -3.7409 C   0  0  0  0  0
   10.0856    9.2088   -2.4698 C   0  0  0  0  0
   10.8739   10.3381   -2.3939 C   0  0  0  0  0
   11.3949   10.9369   -3.5147 C   0  0  0  0  0
   11.1468   10.4451   -4.7766 C   0  0  0  0  0
   10.3368    9.3075   -4.8873 C   0  0  0  0  0
   12.1551   12.0242   -3.2158 O   0  0  0  0  0
   12.0458   12.0440   -1.7779 C   0  0  0  0  0
   11.2300   10.9786   -1.2482 O   0  0  0  0  0
    4.9987    7.7512   -1.9662 C   0  0  0  0  0
    4.0909    7.6770   -1.1429 O   0  0  0  0  0
    5.5114    8.9465   -2.4061 N   0  0  0  0  0
    4.9558   10.2346   -2.0324 C   0  0  0  0  0
    5.9848   11.3466   -2.2372 C   0  0  0  0  0
    6.2206   11.4782   -3.6438 O   0  0  0  0  0
    7.0883   12.4645   -4.0217 C   0  0  0  0  0
    6.9088   12.9452   -5.3210 C   0  0  0  0  0
    7.7413   13.9432   -5.8297 C   0  0  0  0  0
    8.7715   14.4539   -5.0441 C   0  0  0  0  0
    8.9669   13.9649   -3.7537 C   0  0  0  0  0
    8.1276   12.9709   -3.2417 C   0  0  0  0  0
    5.4111   -1.2810   -0.3881 H   0  0  0  0  0
    4.0379   -2.2995   -0.9385 H   0  0  0  0  0
    4.2561   -1.9539    0.7799 H   0  0  0  0  0
    5.1509   -0.2865   -2.5406 H   0  0  0  0  0
    3.7425   -1.2593   -2.9818 H   0  0  0  0  0
    4.2591    0.0918   -4.8978 H   0  0  0  0  0
    1.8961   -0.1081   -4.5537 H   0  0  0  0  0
    2.1756    1.5342   -5.0959 H   0  0  0  0  0
    0.8263    0.6675   -2.7672 H   0  0  0  0  0
    1.1704    2.3274   -3.2093 H   0  0  0  0  0
    1.9182    1.5923   -0.9053 H   0  0  0  0  0
    2.7961    3.5840   -1.8046 H   0  0  0  0  0
    4.0599    2.7585   -0.8895 H   0  0  0  0  0
    5.2308    2.1384   -4.8131 H   0  0  0  0  0
    3.8275    5.4109   -2.0184 H   0  0  0  0  0
    6.9881    3.3108   -4.0442 H   0  0  0  0  0
    7.7579    7.9741   -2.3006 H   0  0  0  0  0
    8.8155    7.1896   -4.9454 H   0  0  0  0  0
    9.5287    6.5909   -3.4299 H   0  0  0  0  0
    9.7146    8.7501   -1.5602 H   0  0  0  0  0
   11.5650   10.9252   -5.6543 H   0  0  0  0  0
   10.1314    8.9073   -5.8787 H   0  0  0  0  0
   13.0502   11.9631   -1.3465 H   0  0  0  0  0
   11.6096   13.0025   -1.4737 H   0  0  0  0  0
    6.1378    8.9253   -3.2127 H   0  0  0  0  0
    4.6361   10.1950   -0.9861 H   0  0  0  0  0
    4.0755   10.3950   -2.6640 H   0  0  0  0  0
    6.9075   11.0731   -1.7131 H   0  0  0  0  0
    5.5895   12.2890   -1.8411 H   0  0  0  0  0
    6.1093   12.5438   -5.9385 H   0  0  0  0  0
    7.5870   14.3172   -6.8381 H   0  0  0  0  0
    9.4273   15.2252   -5.4391 H   0  0  0  0  0
    9.7834   14.3488   -3.1483 H   0  0  0  0  0
    8.3300   12.5957   -2.2449 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
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  5 46  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
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  8 51  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
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 24 27  1  0  0  0
 24 25  1  0  0  0
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 34 35  1  0  0  0
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 35 36  1  0  0  0
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 36 41  1  0  0  0
 37 38  1  0  0  0
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 40 74  1  0  0  0
 41 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3593634

>  <PubChem CID>
122182045

>  <Formula>
C32H34N4O5

>  <Molecular Weight>
554.647000

>  <IUPAC Name>
5-[(1R,5S)-7-acetyl-7-azabicyclo[3.2.2]non-3-en-3-yl]-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)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(C=C4)OCO5)C(=O)NCCOC6=CC=CC=C6

>  <Isomeric SMILES>
CC(=O)N1C[C@H]2CC[C@@H]1CC(=C2)C3=CC(=C(N=C3)NCC4=CC5=C(C=C4)OCO5)C(=O)NCCOC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C32H34N4O5/c1-21(37)36-19-23-7-9-26(36)15-24(13-23)25-16-28(32(38)33-11-12-39-27-5-3-2-4-6-27)31(35-18-25)34-17-22-8-10-29-30(14-22)41-20-40-29/h2-6,8,10,13-14,16,18,23,26H,7,9,11-12,15,17,19-20H2,1H3,(H,33,38)(H,34,35)/t23-,26+/m0/s1

>  <InChI Key>
SNTZWRCJHFRKSG-JYFHCDHNSA-N

