
 CHEMBL1172044

 83 87  0  0  0  0  0  0  0  0999 V2000
    8.3708    2.3578   -2.8641 C   0  0  0  0  0
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    8.0010   -6.2885   -6.5662 H   0  0  0  0  0
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    9.3272   -6.9574   -8.3517 H   0  0  0  0  0
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    7.8721   -4.0115   -8.1458 H   0  0  0  0  0
    6.2806    5.4664    1.2337 H   0  0  0  0  0
    5.3875    4.3827    2.2783 H   0  0  0  0  0
    2.9943    3.8732    1.7730 H   0  0  0  0  0
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    3.2328    6.9517   -2.1103 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1172044

>  <PubChem CID>
49798083

>  <Formula>
C33H42BrN3O4

>  <Molecular Weight>
624.620000

>  <IUPAC Name>
(4-bromophenyl)methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C=CCN(C1CCN(CC1)CC2CN(CC2(C3=CC=CC=C3)O)C(=O)C4CCCC4)C(=O)OCC5=CC=C(C=C5)Br

>  <Isomeric SMILES>
C=CCN(C1CCN(CC1)C[C@H]2CN(C[C@@]2(C3=CC=CC=C3)O)C(=O)C4CCCC4)C(=O)OCC5=CC=C(C=C5)Br

>  <InChI Std. ID>
InChI=1S/C33H42BrN3O4/c1-2-18-37(32(39)41-23-25-12-14-29(34)15-13-25)30-16-19-35(20-17-30)21-28-22-36(31(38)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28,30,40H,1,6-9,16-24H2/t28-,33-/m0/s1

>  <InChI Key>
ASURRQIJEAPFRY-UVMMSNCQSA-N

