
 CHEMBL562000

 83 86  0  0  0  0  0  0  0  0999 V2000
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    5.5559   -5.6938   -8.6351 H   0  0  0  0  0
    3.2647   -0.2769   -3.7417 H   0  0  0  0  0
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    5.0372   -0.1085    0.0288 H   0  0  0  0  0
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    5.7966    1.1338   -4.1049 H   0  0  0  0  0
    6.3647    2.7983   -4.1213 H   0  0  0  0  0
    4.6708    2.4459   -4.4743 H   0  0  0  0  0
    4.5193    4.0450   -1.1275 H   0  0  0  0  0
    4.1203    4.1830   -2.8337 H   0  0  0  0  0
    5.7897    4.4297   -2.2969 H   0  0  0  0  0
    6.3390    3.8106    2.0854 H   0  0  0  0  0
    6.8920    5.0440    0.9651 H   0  0  0  0  0
    8.0832    5.0885    3.1622 H   0  0  0  0  0
    8.5601    3.4210    2.9304 H   0  0  0  0  0
   10.7749    3.9173   -0.0536 H   0  0  0  0  0
   10.2233    2.7550    1.1375 H   0  0  0  0  0
    8.5496    4.0571   -1.0643 H   0  0  0  0  0
    8.9689    2.3653   -0.8047 H   0  0  0  0  0
   12.0041    6.1642    1.0789 H   0  0  0  0  0
   14.0341    6.3578    2.4344 H   0  0  0  0  0
   14.2075    5.1944    4.6180 H   0  0  0  0  0
   12.3128    3.8213    5.4349 H   0  0  0  0  0
   10.2685    3.6172    4.1289 H   0  0  0  0  0
    7.7612    8.9131    1.1431 H   0  0  0  0  0
    8.6083    8.2960   -0.2883 H   0  0  0  0  0
    9.5056    9.2315    0.9277 H   0  0  0  0  0
    9.4524    6.6707    3.5551 H   0  0  0  0  0
    8.0509    7.7361    3.3420 H   0  0  0  0  0
    9.7080    8.3780    3.2052 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL562000

>  <PubChem CID>
45269317

>  <Formula>
C32H45N3O3

>  <Molecular Weight>
519.730000

>  <IUPAC Name>
1-[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexanecarbonyl]-N,N-dimethyl-4-phenylpiperidine-4-carboxamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)OC)NC2CCC(C(C2)(C)C)C(=O)N3CCC(CC3)(C4=CC=CC=C4)C(=O)N(C)C

>  <Isomeric SMILES>
C[C@H](C1=CC=C(C=C1)OC)N[C@@H]2CC[C@H](C(C2)(C)C)C(=O)N3CCC(CC3)(C4=CC=CC=C4)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C32H45N3O3/c1-23(24-12-15-27(38-6)16-13-24)33-26-14-17-28(31(2,3)22-26)29(36)35-20-18-32(19-21-35,30(37)34(4)5)25-10-8-7-9-11-25/h7-13,15-16,23,26,28,33H,14,17-22H2,1-6H3/t23-,26-,28+/m1/s1

>  <InChI Key>
AKSPVPSPCDRFDG-RJRADHEHSA-N

