
 CHEMBL64861

 77 79  0  0  0  0  0  0  0  0999 V2000
    8.7692   10.9440   -1.0676 C   0  0  0  0  0
    8.1369    9.6511   -1.5596 C   0  0  0  0  0
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    5.1108    4.9498   -1.9260 C   0  0  0  0  0
    3.6134    4.9878   -2.2318 C   0  0  0  0  0
    3.3744    4.8864   -3.7403 C   0  0  0  0  0
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   11.1638    2.7572   -0.6997 C   0  0  0  0  0
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   12.7635    8.7700    1.2626 C   0  0  0  0  0
   12.5146    7.9948    0.1296 C   0  0  0  0  0
   15.5369    6.4918    3.3591 Br  0  0  0  0  0
    8.8340   11.6701   -1.8835 H   0  0  0  0  0
    9.7806   10.7670   -0.6875 H   0  0  0  0  0
    8.1742   11.3889   -0.2633 H   0  0  0  0  0
    8.7290    9.2535   -2.3918 H   0  0  0  0  0
    7.1329    9.8632   -1.9444 H   0  0  0  0  0
    7.4972    9.0313    0.4056 H   0  0  0  0  0
    9.0720    8.4012   -0.0760 H   0  0  0  0  0
    7.9166    6.9131   -1.7766 H   0  0  0  0  0
    6.3628    7.5391   -1.2110 H   0  0  0  0  0
    6.8342    6.6686    1.0875 H   0  0  0  0  0
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    4.9163    5.7992    0.0728 H   0  0  0  0  0
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    5.5443    4.0592   -2.3941 H   0  0  0  0  0
    5.5961    5.8055   -2.4059 H   0  0  0  0  0
    3.1814    5.9192   -1.8470 H   0  0  0  0  0
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    1.7602    4.8418   -5.1692 H   0  0  0  0  0
    1.4733    5.9240   -3.7963 H   0  0  0  0  0
    9.5007    3.0672   -2.0805 H   0  0  0  0  0
    9.2226    1.8146   -0.8629 H   0  0  0  0  0
   11.3397    2.1149    0.1712 H   0  0  0  0  0
   11.6885    2.2966   -1.5423 H   0  0  0  0  0
   10.8450    5.8026    0.5318 H   0  0  0  0  0
    9.6753    3.1570    1.5703 H   0  0  0  0  0
    8.9592    4.7190    1.7017 H   0  0  0  0  0
   13.1027    3.7595    2.9997 H   0  0  0  0  0
   12.4823    5.0639   -3.7382 H   0  0  0  0  0
   13.3971    5.9120   -5.8299 H   0  0  0  0  0
   14.8313    7.9375   -5.8554 H   0  0  0  0  0
   15.3479    9.0986   -3.7254 H   0  0  0  0  0
   14.5211    8.2444   -1.6112 H   0  0  0  0  0
   14.6034    5.3777    0.7797 H   0  0  0  0  0
   13.8557    8.9278    3.1077 H   0  0  0  0  0
   12.2574    9.7237    1.3929 H   0  0  0  0  0
   11.8088    8.3519   -0.6182 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL64861

>  <PubChem CID>
44303887

>  <Formula>
C29H39BrN4O4

>  <Molecular Weight>
587.559000

>  <IUPAC Name>
(2S)-1-[(3-bromophenyl)-phenylcarbamoyl]-4-(dipentylcarbamoyl)piperazine-2-carboxylic acid

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCN(CCCCC)C(=O)N1CCN(C(C1)C(=O)O)C(=O)N(C2=CC=CC=C2)C3=CC(=CC=C3)Br

>  <Isomeric SMILES>
CCCCCN(CCCCC)C(=O)N1CCN([C@@H](C1)C(=O)O)C(=O)N(C2=CC=CC=C2)C3=CC(=CC=C3)Br

>  <InChI Std. ID>
InChI=1S/C29H39BrN4O4/c1-3-5-10-17-31(18-11-6-4-2)28(37)32-19-20-33(26(22-32)27(35)36)29(38)34(24-14-8-7-9-15-24)25-16-12-13-23(30)21-25/h7-9,12-16,21,26H,3-6,10-11,17-20,22H2,1-2H3,(H,35,36)/t26-/m0/s1

>  <InChI Key>
BPEKKOHQNKHLFT-SANMLTNESA-N

