
 CHEMBL146022

 81 85  0  0  0  0  0  0  0  0999 V2000
    4.3099   -2.1646    0.9005 C   0  0  0  0  0
    3.9943   -0.7741    0.8377 O   0  0  0  0  0
    5.0101    0.0481    1.2274 C   0  0  0  0  0
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    3.9018    1.4881    2.9611 C   0  0  0  0  0
    2.6334    0.6544    3.1619 C   0  0  0  0  0
    2.1647    0.7031    4.6181 C   0  0  0  0  0
    0.9481   -0.1962    4.8312 C   0  0  0  0  0
    0.5520   -0.1816    6.2335 N   0  0  0  0  0
    5.5997    2.3765    1.4509 N   0  0  0  0  0
    5.7117    3.3922    0.5299 C   0  0  0  0  0
    4.8168    3.6825   -0.2590 O   0  0  0  0  0
    7.0333    4.1714    0.6175 C   0  0  0  0  0
    7.0019    5.2821    1.6760 C   0  0  0  0  0
    6.6776    4.8633    3.0823 C   0  0  0  0  0
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    5.5190    4.3558    4.9231 N   0  0  0  0  0
    6.8431    4.2348    5.2698 C   0  0  0  0  0
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   15.6626   -0.1467    1.6931 C   0  0  0  0  0
   16.1781    1.0430    2.2108 C   0  0  0  0  0
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   14.0116    2.1215    1.9951 C   0  0  0  0  0
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    9.6075    1.0187    1.4062 C   0  0  0  0  0
    3.3685   -2.7213    0.8841 H   0  0  0  0  0
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    3.7194    1.7272    0.7888 H   0  0  0  0  0
    3.6710    2.5257    3.2266 H   0  0  0  0  0
    4.6708    1.1487    3.6683 H   0  0  0  0  0
    2.8180   -0.3923    2.9052 H   0  0  0  0  0
    1.8408    1.0213    2.4994 H   0  0  0  0  0
    1.9227    1.7367    4.8945 H   0  0  0  0  0
    2.9837    0.3763    5.2718 H   0  0  0  0  0
    1.1782   -1.2250    4.5319 H   0  0  0  0  0
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    1.3097   -0.5485    6.8085 H   0  0  0  0  0
   -0.2350   -0.8161    6.3670 H   0  0  0  0  0
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    6.2640    6.0362    1.3709 H   0  0  0  0  0
    7.9762    5.7870    1.6844 H   0  0  0  0  0
    4.4355    4.9415    3.1840 H   0  0  0  0  0
    4.7440    4.1912    5.5508 H   0  0  0  0  0
    6.8142    3.6470    7.3634 H   0  0  0  0  0
    9.2964    3.6339    7.5199 H   0  0  0  0  0
   10.6812    4.1994    5.5548 H   0  0  0  0  0
    9.6231    4.7767    3.3881 H   0  0  0  0  0
   10.3483    1.6530   -1.8547 H   0  0  0  0  0
   10.1775    0.0816   -1.0762 H   0  0  0  0  0
   12.5662    0.7606   -1.1367 H   0  0  0  0  0
   12.1717    2.3047   -0.3986 H   0  0  0  0  0
   11.4439   -1.3528    0.2505 H   0  0  0  0  0
   11.8211   -1.3048    1.9669 H   0  0  0  0  0
   13.7933   -1.3893   -0.3422 H   0  0  0  0  0
   13.8063   -2.2859    1.2097 H   0  0  0  0  0
   16.3027   -1.0136    1.5649 H   0  0  0  0  0
   17.2264    1.1005    2.4930 H   0  0  0  0  0
   15.7769    3.0935    2.7522 H   0  0  0  0  0
   13.3909    3.0062    2.0945 H   0  0  0  0  0
   11.0743    0.6663    2.9490 H   0  0  0  0  0
   11.1765    2.2414    2.1798 H   0  0  0  0  0
    9.3546   -0.0390    1.2679 H   0  0  0  0  0
    8.8726    1.4361    2.0996 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL146022

>  <PubChem CID>
44363920

>  <Formula>
C32H40N4O5

>  <Molecular Weight>
560.695000

>  <IUPAC Name>
[(2R)-1-[[(2R)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl] spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)OC(=O)N3CCC4(CCC5=CC=CC=C54)CC3

>  <Isomeric SMILES>
COC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)OC(=O)N3CCC4(CCC5=CC=CC=C54)CC3

>  <InChI Std. ID>
InChI=1S/C32H40N4O5/c1-40-30(38)27(12-6-7-17-33)35-29(37)28(20-23-21-34-26-11-5-3-9-24(23)26)41-31(39)36-18-15-32(16-19-36)14-13-22-8-2-4-10-25(22)32/h2-5,8-11,21,27-28,34H,6-7,12-20,33H2,1H3,(H,35,37)/t27-,28-/m1/s1

>  <InChI Key>
RLJAGKCCDNSYPX-VSGBNLITSA-N

