
 CHEMBL236015

 73 75  0  0  0  0  0  0  0  0999 V2000
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    8.0093   -0.1185   -1.6528 H   0  0  0  0  0
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    2.3623   -4.2466   -1.5721 H   0  0  0  0  0
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    0.9397   -3.4798    2.6384 H   0  0  0  0  0
    0.6155   -5.5144    4.0387 H   0  0  0  0  0
    1.3406   -6.4893    2.7886 H   0  0  0  0  0
   -3.7760   -4.5250    2.0324 H   0  0  0  0  0
   -2.1745   -8.1868    0.4544 H   0  0  0  0  0
    0.0193   -7.6605    1.4225 H   0  0  0  0  0
    3.0895   -3.1247    3.3223 H   0  0  0  0  0
    5.1811   -3.5472    3.9715 H   0  0  0  0  0
    5.7175   -5.2012    4.2579 H   0  0  0  0  0
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    3.4110    3.3109    0.1395 H   0  0  0  0  0
    3.0391    1.9417    0.9250 H   0  0  0  0  0
  1  2  1  0  0  0
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 37 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL236015

>  <PubChem CID>
44434563

>  <Formula>
C27H36Cl2FN5O2

>  <Molecular Weight>
552.516000

>  <IUPAC Name>
3-amino-N-[(2R)-1-[4-[2-[(1R)-1-amino-3-methylbutyl]-6-fluorophenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]propanamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CC(C1=C(C(=CC=C1)F)N2CCN(CC2)C(=O)C(CC3=C(C=C(C=C3)Cl)Cl)NC(=O)CCN)N

>  <Isomeric SMILES>
CC(C)C[C@H](C1=C(C(=CC=C1)F)N2CCN(CC2)C(=O)[C@@H](CC3=C(C=C(C=C3)Cl)Cl)NC(=O)CCN)N

>  <InChI Std. ID>
InChI=1S/C27H36Cl2FN5O2/c1-17(2)14-23(32)20-4-3-5-22(30)26(20)34-10-12-35(13-11-34)27(37)24(33-25(36)8-9-31)15-18-6-7-19(28)16-21(18)29/h3-7,16-17,23-24H,8-15,31-32H2,1-2H3,(H,33,36)/t23-,24-/m1/s1

>  <InChI Key>
AEZCRBIFPKXUGD-DNQXCXABSA-N

