
 CHEMBL319196

 68 71  0  0  0  0  0  0  0  0999 V2000
    3.3632    1.1248   -2.4034 C   0  0  0  0  0
    3.2539    2.3540   -3.3117 C   0  0  0  0  0
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    5.8320    8.7656   -4.0428 N   0  0  0  0  0
    6.4118    8.3688   -5.2220 C   0  0  0  0  0
    6.3536    8.9533   -6.4929 C   0  0  0  0  0
    7.0706    8.3383   -7.5221 C   0  0  0  0  0
    7.8103    7.1825   -7.2867 C   0  0  0  0  0
    7.8539    6.6098   -6.0094 C   0  0  0  0  0
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    6.9181    6.1572   -0.3811 C   0  0  0  0  0
    7.8513    6.9670   -0.2933 O   0  0  0  0  0
    6.0223    6.0112    0.6986 N   0  0  0  0  0
    6.4250    6.7245    1.9171 C   0  0  0  0  0
    5.3253    6.8720    2.9699 C   0  0  0  0  0
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    4.0711    5.0200    1.8844 C   0  0  0  0  0
    5.2286    4.8057    0.9165 C   0  0  0  0  0
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    6.5501    4.4991    3.9720 O   0  0  0  0  0
    4.6087    3.6271    4.9496 C   0  0  0  0  0
    5.3284    3.0854    6.0238 C   0  0  0  0  0
    4.7183    2.1916    6.9054 C   0  0  0  0  0
    3.3906    1.8185    6.7092 C   0  0  0  0  0
    2.6697    2.3463    5.6395 C   0  0  0  0  0
    3.2717    3.2570    4.7665 C   0  0  0  0  0
    3.0523    1.3627   -1.3794 H   0  0  0  0  0
    4.3878    0.7476   -2.3420 H   0  0  0  0  0
    2.7361    0.3053   -2.7731 H   0  0  0  0  0
    4.8362    1.7333   -4.6816 H   0  0  0  0  0
    3.7938    2.9966   -5.3164 H   0  0  0  0  0
    3.2080    1.3183   -5.2317 H   0  0  0  0  0
    1.3467    2.9162   -2.4155 H   0  0  0  0  0
    1.1772    1.9978   -3.9262 H   0  0  0  0  0
    1.6659    3.7089   -3.9471 H   0  0  0  0  0
    4.8169    5.5012   -2.1674 H   0  0  0  0  0
    7.3872    4.2977   -1.2805 H   0  0  0  0  0
    7.8070    4.9552   -3.5282 H   0  0  0  0  0
    8.6487    6.0971   -2.4947 H   0  0  0  0  0
    5.8378    8.1070   -2.0252 H   0  0  0  0  0
    5.2574    9.5898   -3.9364 H   0  0  0  0  0
    5.7832    9.8578   -6.6761 H   0  0  0  0  0
    7.0541    8.7728   -8.5189 H   0  0  0  0  0
    8.3657    6.7218   -8.0998 H   0  0  0  0  0
    8.4415    5.7127   -5.8389 H   0  0  0  0  0
    6.7760    7.7295    1.6516 H   0  0  0  0  0
    7.2910    6.1945    2.3298 H   0  0  0  0  0
    5.7681    7.2398    3.9037 H   0  0  0  0  0
    4.6269    7.6476    2.6285 H   0  0  0  0  0
    3.6518    5.8689    3.8211 H   0  0  0  0  0
    3.5412    4.0710    2.0040 H   0  0  0  0  0
    3.3557    5.7225    1.4346 H   0  0  0  0  0
    5.9023    4.0127    1.2567 H   0  0  0  0  0
    4.7708    4.4645   -0.0029 H   0  0  0  0  0
    6.3699    3.3615    6.1811 H   0  0  0  0  0
    5.2825    1.7836    7.7403 H   0  0  0  0  0
    2.9185    1.1132    7.3887 H   0  0  0  0  0
    1.6366    2.0444    5.4823 H   0  0  0  0  0
    2.6755    3.6426    3.9474 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 39  1  0  0  0
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  3 41  1  0  0  0
  4 42  1  0  0  0
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  4 44  1  0  0  0
  5  6  1  0  0  0
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 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL319196

>  <PubChem CID>
44334033

>  <Formula>
C28H33N3O4

>  <Molecular Weight>
475.589000

>  <IUPAC Name>
tert-butyl N-[(2S)-1-(4-benzoylpiperidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

>  <XlogP>
4.200

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCC(CC3)C(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC(CC3)C(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H33N3O4/c1-28(2,3)35-27(34)30-24(17-21-18-29-23-12-8-7-11-22(21)23)26(33)31-15-13-20(14-16-31)25(32)19-9-5-4-6-10-19/h4-12,18,20,24,29H,13-17H2,1-3H3,(H,30,34)/t24-/m0/s1

>  <InChI Key>
AKNTXIDUJIVJSN-DEOSSOPVSA-N

