
 CHEMBL2381177

 74 77  0  0  0  0  0  0  0  0999 V2000
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    1.6364   -1.6340    3.3391 H   0  0  0  0  0
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    2.3450   -0.7853   -7.5012 H   0  0  0  0  0
    1.2141   -1.5913   -6.4078 H   0  0  0  0  0
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    1.9914   -7.0653   -3.3402 H   0  0  0  0  0
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    0.3071   -3.2438   -4.3894 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2381177

>  <PubChem CID>
71681353

>  <Formula>
C30H37N3O4

>  <Molecular Weight>
503.643000

>  <IUPAC Name>
3-hydroxy-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methylphenoxy)benzamide

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CN(CCN1C2=CC(=CC=C2)O)CC(C(C)C)NC(=O)C3=CC(=C(C=C3)OC4=CC=CC(=C4)C)O

>  <Isomeric SMILES>
C[C@H]1CN(CCN1C2=CC(=CC=C2)O)C[C@H](C(C)C)NC(=O)C3=CC(=C(C=C3)OC4=CC=CC(=C4)C)O

>  <InChI Std. ID>
InChI=1S/C30H37N3O4/c1-20(2)27(19-32-13-14-33(22(4)18-32)24-8-6-9-25(34)17-24)31-30(36)23-11-12-29(28(35)16-23)37-26-10-5-7-21(3)15-26/h5-12,15-17,20,22,27,34-35H,13-14,18-19H2,1-4H3,(H,31,36)/t22-,27+/m0/s1

>  <InChI Key>
AAFKOXZJMUODRO-WXVAWEFUSA-N

