
 CHEMBL51937

 80 83  0  0  0  0  0  0  0  0999 V2000
    0.9782    3.7074   -1.4901 C   0  0  0  0  0
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    8.6080    2.3970    4.6450 H   0  0  0  0  0
    7.9671    1.6305    3.2024 H   0  0  0  0  0
    7.3229    4.4228    4.2458 H   0  0  0  0  0
    8.1916    4.0277    2.7891 H   0  0  0  0  0
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    7.3901    2.3331    6.7395 H   0  0  0  0  0
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    5.1083   -1.0456    9.1819 H   0  0  0  0  0
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    3.7615    2.9750    6.6018 H   0  0  0  0  0
    6.9475    8.1187    0.0250 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL51937

>  <PubChem CID>
23509693

>  <Formula>
C30H41FN4O4

>  <Molecular Weight>
540.680000

>  <IUPAC Name>
tert-butyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoyl]piperazine-1-carboxylate

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCN(CC1CN2CCC(CC2)CC3=CC=C(C=C3)F)C(=O)NC4=CC(=CC=C4)OC

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCN(CC1CN2CCC(CC2)CC3=CC=C(C=C3)F)C(=O)NC4=CC(=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C30H41FN4O4/c1-30(2,3)39-29(37)35-17-16-34(28(36)32-25-6-5-7-27(19-25)38-4)21-26(35)20-33-14-12-23(13-15-33)18-22-8-10-24(31)11-9-22/h5-11,19,23,26H,12-18,20-21H2,1-4H3,(H,32,36)

>  <InChI Key>
BYJSSJUUKGUDHW-UHFFFAOYSA-N

