
 CHEMBL194432

 76 79  0  0  0  0  0  0  0  0999 V2000
    2.3637   -2.1146   -1.2677 C   0  0  0  0  0
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    5.6437   -0.5643   -2.2714 N   0  0  0  0  0
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    1.5344    0.2339    1.1449 H   0  0  0  0  0
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    3.0143    0.2898   -2.3779 H   0  0  0  0  0
    4.2246    0.6914    0.4412 H   0  0  0  0  0
    6.1077    0.6566   -3.8583 H   0  0  0  0  0
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    7.5191    4.7415    2.7312 H   0  0  0  0  0
    6.2564    3.7719    4.6310 H   0  0  0  0  0
    4.1363    2.5559    4.2056 H   0  0  0  0  0
    3.2777    2.3206    1.9185 H   0  0  0  0  0
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    7.3762    7.1199   -1.5276 H   0  0  0  0  0
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    6.3051    8.4721   -1.9394 H   0  0  0  0  0
    6.8008    5.9578   -3.7652 H   0  0  0  0  0
    5.7666    7.3355   -4.1819 H   0  0  0  0  0
    5.1065    5.6896   -4.1926 H   0  0  0  0  0
    8.2145   -0.2362   -2.9861 H   0  0  0  0  0
    7.9355    2.3501   -3.9937 H   0  0  0  0  0
    9.4743    1.5219   -3.6750 H   0  0  0  0  0
    9.3612    4.6112   -3.0692 H   0  0  0  0  0
    9.9569    5.7533   -0.9393 H   0  0  0  0  0
    9.8399    4.5276    1.2127 H   0  0  0  0  0
    9.0508    2.1694    1.2744 H   0  0  0  0  0
    7.4660    0.4645   -0.3410 H   0  0  0  0  0
    9.0912   -0.0046   -0.8915 H   0  0  0  0  0
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    4.9516   -2.0673   -6.2654 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL194432

>  <PubChem CID>
11598556

>  <Formula>
C31H39N3O3

>  <Molecular Weight>
501.671000

>  <IUPAC Name>
(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxo-4-prop-2-enylpiperazin-1-yl]-2-phenyl-N-propan-2-ylacetamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)CC1C(=O)N(C(C(=O)N1C(C2=CC=CC=C2)C(=O)NC(C)C)C3CC4=CC=CC=C4C3)CC=C

>  <Isomeric SMILES>
CC(C)C[C@@H]1C(=O)N([C@@H](C(=O)N1[C@H](C2=CC=CC=C2)C(=O)NC(C)C)C3CC4=CC=CC=C4C3)CC=C

>  <InChI Std. ID>
InChI=1S/C31H39N3O3/c1-6-16-33-28(25-18-23-14-10-11-15-24(23)19-25)31(37)34(26(30(33)36)17-20(2)3)27(29(35)32-21(4)5)22-12-8-7-9-13-22/h6-15,20-21,25-28H,1,16-19H2,2-5H3,(H,32,35)/t26-,27-,28-/m1/s1

>  <InChI Key>
BCIHGEOQOWIYMY-JCYYIGJDSA-N

