
 CHEMBL208787

 72 76  0  0  0  0  0  0  0  0999 V2000
    3.7598   -2.0356   -0.0312 C   0  0  0  0  0
    4.9145   -1.6945   -0.9724 C   0  0  0  0  0
    4.8628   -2.6055   -2.2035 C   0  0  0  0  0
    4.9014   -0.2128   -1.4025 C   0  0  0  0  0
    5.0462    0.8142   -0.2554 C   0  0  0  0  0
    6.2942    0.5379    0.6139 C   0  0  0  0  0
    6.3112   -0.2532    1.5524 O   0  0  0  0  0
    7.4541    1.1542    0.2082 N   0  0  0  0  0
    7.5599    1.7288   -1.1340 C   0  0  0  0  0
    6.3317    2.6574   -1.3544 C   0  0  0  0  0
    6.3581    3.6597   -2.0597 O   0  0  0  0  0
    5.1467    2.2095   -0.7555 N   0  0  0  0  0
    3.9761    3.1202   -0.7161 C   0  0  0  0  0
    2.8637    2.7793   -1.7050 C   0  0  0  0  0
    1.9493    1.7339   -1.4499 C   0  0  0  0  0
    0.8418    1.5572   -2.2997 C   0  0  0  0  0
    0.6813    2.4261   -3.3706 C   0  0  0  0  0
    1.5647    3.4546   -3.6789 C   0  0  0  0  0
    2.6662    3.6087   -2.8271 C   0  0  0  0  0
   -0.4608    2.1300   -4.0517 O   0  0  0  0  0
   -1.0346    1.0728   -3.4198 C   0  0  0  0  0
   -0.2693    0.6748   -2.3476 C   0  0  0  0  0
    3.4137    3.4019    0.7122 C   0  0  0  0  0
    2.2675    3.7965    0.9157 O   0  0  0  0  0
    4.3365    3.3024    1.7402 N   0  0  0  0  0
    3.9829    3.7082    3.0933 C   0  0  0  0  0
    4.7996    2.9235    4.1110 C   0  0  0  0  0
    4.1743    5.2128    3.2722 C   0  0  0  0  0
    8.9541    2.3494   -1.3583 C   0  0  0  0  0
    9.2070    2.7491   -2.8316 C   0  0  0  0  0
    9.3267    4.2351   -2.7685 C   0  0  0  0  0
    9.3956    5.1154   -3.8369 C   0  0  0  0  0
    9.5161    6.4799   -3.5674 C   0  0  0  0  0
    9.5794    6.9417   -2.2448 C   0  0  0  0  0
    9.5119    6.0460   -1.1761 C   0  0  0  0  0
    9.3739    4.6948   -1.4536 C   0  0  0  0  0
    9.2705    3.5752   -0.4714 C   0  0  0  0  0
    3.8504   -1.5067    0.9220 H   0  0  0  0  0
    3.7433   -3.1082    0.1905 H   0  0  0  0  0
    2.7953   -1.7683   -0.4767 H   0  0  0  0  0
    5.8597   -1.9086   -0.4606 H   0  0  0  0  0
    5.5675   -2.2756   -2.9743 H   0  0  0  0  0
    3.8606   -2.6278   -2.6449 H   0  0  0  0  0
    5.1330   -3.6316   -1.9284 H   0  0  0  0  0
    3.9759   -0.0147   -1.9532 H   0  0  0  0  0
    5.6946   -0.0709   -2.1424 H   0  0  0  0  0
    4.1837    0.7627    0.4168 H   0  0  0  0  0
    8.2801    0.8100    0.6822 H   0  0  0  0  0
    7.4686    0.8973   -1.8398 H   0  0  0  0  0
    4.3480    4.1157   -0.9973 H   0  0  0  0  0
    2.0495    1.0996   -0.5751 H   0  0  0  0  0
    1.3870    4.1193   -4.5151 H   0  0  0  0  0
    3.3564    4.4296   -3.0249 H   0  0  0  0  0
   -1.9680    0.7285   -3.8423 H   0  0  0  0  0
   -0.4943   -0.1371   -1.6718 H   0  0  0  0  0
    5.3158    3.2400    1.4891 H   0  0  0  0  0
    2.9230    3.4758    3.2534 H   0  0  0  0  0
    5.8698    3.1350    4.0137 H   0  0  0  0  0
    4.6599    1.8460    3.9691 H   0  0  0  0  0
    4.4907    3.1734    5.1317 H   0  0  0  0  0
    5.2245    5.4966    3.1440 H   0  0  0  0  0
    3.8528    5.5299    4.2696 H   0  0  0  0  0
    3.5899    5.7758    2.5363 H   0  0  0  0  0
    9.6773    1.5602   -1.1026 H   0  0  0  0  0
    8.4006    2.4337   -3.5006 H   0  0  0  0  0
   10.1518    2.3207   -3.1854 H   0  0  0  0  0
    9.3436    4.7590   -4.8604 H   0  0  0  0  0
    9.5582    7.1905   -4.3893 H   0  0  0  0  0
    9.6752    8.0072   -2.0519 H   0  0  0  0  0
    9.5587    6.4058   -0.1540 H   0  0  0  0  0
    8.4982    3.7689    0.2785 H   0  0  0  0  0
   10.2354    3.4415    0.0310 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5 12  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 49  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 23  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  2  0  0  0
 16 22  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 54  1  0  0  0
 22 55  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
 28 61  1  0  0  0
 28 62  1  0  0  0
 28 63  1  0  0  0
 29 37  1  0  0  0
 29 30  1  0  0  0
 29 64  1  0  0  0
 30 31  1  0  0  0
 30 65  1  0  0  0
 30 66  1  0  0  0
 31 36  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 67  1  0  0  0
 33 34  2  0  0  0
 33 68  1  0  0  0
 34 35  1  0  0  0
 34 69  1  0  0  0
 35 36  2  0  0  0
 35 70  1  0  0  0
 36 37  1  0  0  0
 37 71  1  0  0  0
 37 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL208787

>  <PubChem CID>
11488952

>  <Formula>
C30H35N3O4

>  <Molecular Weight>
501.627000

>  <IUPAC Name>
(2R)-2-(1-benzofuran-5-yl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-ylacetamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)N1C(C2=CC3=C(C=C2)OC=C3)C(=O)NC(C)C)C4CC5=CC=CC=C5C4

>  <Isomeric SMILES>
CC(C)C[C@@H]1C(=O)N[C@@H](C(=O)N1[C@H](C2=CC3=C(C=C2)OC=C3)C(=O)NC(C)C)C4CC5=CC=CC=C5C4

>  <InChI Std. ID>
InChI=1S/C30H35N3O4/c1-17(2)13-24-28(34)32-26(23-14-19-7-5-6-8-20(19)15-23)30(36)33(24)27(29(35)31-18(3)4)22-9-10-25-21(16-22)11-12-37-25/h5-12,16-18,23-24,26-27H,13-15H2,1-4H3,(H,31,35)(H,32,34)/t24-,26-,27-/m1/s1

>  <InChI Key>
DIHNBIJLWDSARE-ZRJLEYOISA-N

