
 CHEMBL3593633

 77 82  0  0  0  0  0  0  0  0999 V2000
    7.3809    1.0062  -10.4109 C   0  0  0  0  0
    6.5885    0.3058   -9.3392 C   0  0  0  0  0
    5.4487   -0.0971   -9.5755 O   0  0  0  0  0
    7.2034    0.1087   -8.1123 N   0  0  0  0  0
    6.4291   -0.5811   -7.0843 C   0  0  0  0  0
    7.1729   -0.6922   -5.7475 C   0  0  0  0  0
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    9.3531   -0.4465   -7.0273 C   0  0  0  0  0
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    7.6947    1.7975   -5.4543 C   0  0  0  0  0
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    7.9694    5.4600   -4.3626 N   0  0  0  0  0
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    7.2727    6.6728   -2.4449 N   0  0  0  0  0
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    6.9834    4.7605   -0.2849 O   0  0  0  0  0
    5.4150    3.2414   -1.0154 N   0  0  0  0  0
    4.9201    2.8603    0.2945 C   0  0  0  0  0
    4.1505    3.9522    1.0369 C   0  0  0  0  0
    2.9981    4.3542    0.2914 O   0  0  0  0  0
    3.0941    5.4785   -0.4808 C   0  0  0  0  0
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    3.9538    7.6443   -1.1313 C   0  0  0  0  0
    3.9682    6.5440   -0.2722 C   0  0  0  0  0
    8.2364    0.3898  -10.7001 H   0  0  0  0  0
    7.7094    1.9903  -10.0691 H   0  0  0  0  0
    6.7473    1.1496  -11.2917 H   0  0  0  0  0
    5.4725   -0.0576   -6.9577 H   0  0  0  0  0
    6.1987   -1.5831   -7.4671 H   0  0  0  0  0
    6.6243   -1.4035   -5.1159 H   0  0  0  0  0
    8.5332   -2.2790   -6.2593 H   0  0  0  0  0
    9.1547   -1.2155   -5.0136 H   0  0  0  0  0
    9.6851   -1.1600   -7.7932 H   0  0  0  0  0
   10.2666   -0.0147   -6.6010 H   0  0  0  0  0
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    9.3613    2.3320   -6.6836 H   0  0  0  0  0
    7.7821    2.6493   -7.4147 H   0  0  0  0  0
    6.7178    0.5414   -4.0353 H   0  0  0  0  0
    6.7620    2.1414   -2.8519 H   0  0  0  0  0
    8.4689    4.4365   -6.0555 H   0  0  0  0  0
    7.3702    6.5283   -1.4376 H   0  0  0  0  0
    8.0218    7.9021   -4.0126 H   0  0  0  0  0
    9.1846    7.4917   -2.7434 H   0  0  0  0  0
    5.8992    9.2936   -3.2860 H   0  0  0  0  0
    6.4144   12.7714    0.4421 H   0  0  0  0  0
    7.3604   13.6502   -0.7950 H   0  0  0  0  0
    4.5417   13.1383   -0.8971 H   0  0  0  0  0
    5.5375   13.7203   -2.2384 H   0  0  0  0  0
    9.0861   11.3257   -0.0273 H   0  0  0  0  0
    9.6031    9.1306   -1.0546 H   0  0  0  0  0
    4.8426    3.0010   -1.8164 H   0  0  0  0  0
    5.7764    2.5406    0.8984 H   0  0  0  0  0
    4.2714    1.9928    0.1312 H   0  0  0  0  0
    4.8081    4.7681    1.3401 H   0  0  0  0  0
    3.7730    3.5206    1.9715 H   0  0  0  0  0
    1.4876    4.7269   -1.7039 H   0  0  0  0  0
    1.4789    6.6733   -3.2378 H   0  0  0  0  0
    3.0709    8.5481   -2.8705 H   0  0  0  0  0
    4.6428    8.4659   -0.9570 H   0  0  0  0  0
    4.6747    6.5705    0.5489 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  4  1  0  0  0
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  4  5  1  0  0  0
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  8  9  1  0  0  0
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  8 51  1  0  0  0
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 41 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3593633

>  <PubChem CID>
122182044

>  <Formula>
C33H36N4O4

>  <Molecular Weight>
552.675000

>  <IUPAC Name>
5-[(1R,5S)-7-acetyl-7-azabicyclo[3.2.2]non-3-en-3-yl]-2-(2,3-dihydro-1-benzofuran-6-ylmethylamino)-N-(2-phenoxyethyl)pyridine-3-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)N1CC2CCC1CC(=C2)C3=CC(=C(N=C3)NCC4=CC5=C(CCO5)C=C4)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(CCO5)C=C4)C(=O)NCCOC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C33H36N4O4/c1-22(38)37-21-24-8-10-28(37)17-26(15-24)27-18-30(33(39)34-12-14-40-29-5-3-2-4-6-29)32(36-20-27)35-19-23-7-9-25-11-13-41-31(25)16-23/h2-7,9,15-16,18,20,24,28H,8,10-14,17,19,21H2,1H3,(H,34,39)(H,35,36)/t24-,28+/m0/s1

>  <InChI Key>
BNTSNMJYSXZFFU-RBJSKKJNSA-N

