
 CHEMBL558422

 74 78  0  0  0  0  0  0  0  0999 V2000
    2.4554    1.2962   -0.7932 C   0  0  0  0  0
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    0.5870    0.5263   -2.1897 N   0  0  0  0  0
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    3.5131    1.5838   -0.7836 H   0  0  0  0  0
    1.3893    3.0843   -2.5973 H   0  0  0  0  0
    1.6890    2.1458   -4.0699 H   0  0  0  0  0
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    4.2315   -2.0325   -3.6723 H   0  0  0  0  0
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    8.4177   -0.1538   -1.9296 H   0  0  0  0  0
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    5.5645   -5.8216   -3.9349 H   0  0  0  0  0
    2.3692   -7.6901   -4.9710 H   0  0  0  0  0
    3.3153   -7.2613   -3.5560 H   0  0  0  0  0
    1.8331   -5.3185   -5.3900 H   0  0  0  0  0
    1.5013   -5.7052   -3.7051 H   0  0  0  0  0
    4.7765   -6.0536   -7.4203 H   0  0  0  0  0
    3.0588   -6.2739   -7.1507 H   0  0  0  0  0
    3.1605   -8.6095   -7.5637 H   0  0  0  0  0
    5.6102  -10.6174   -7.6463 H   0  0  0  0  0
    6.9620  -11.4929   -5.7670 H   0  0  0  0  0
    7.1115  -10.2380   -3.6358 H   0  0  0  0  0
    5.9190   -8.0871   -3.3634 H   0  0  0  0  0
    4.8556   -9.1234   -9.3647 H   0  0  0  0  0
    5.7210   -7.6232   -8.9756 H   0  0  0  0  0
    3.8050   -6.7054  -11.6871 H   0  0  0  0  0
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    0.2982    0.3066   -3.1444 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL558422

>  <PubChem CID>
22867262

>  <Formula>
C30H36N4O4

>  <Molecular Weight>
516.642000

>  <IUPAC Name>
2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetic acid

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCC4(CC3)CC(C5=CC=CC=C45)CC(=O)O)N

>  <Isomeric SMILES>
CC(C)(C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC4(CC3)C[C@H](C5=CC=CC=C45)CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C30H36N4O4/c1-29(2,31)28(38)33-25(15-20-18-32-24-10-6-4-8-22(20)24)27(37)34-13-11-30(12-14-34)17-19(16-26(35)36)21-7-3-5-9-23(21)30/h3-10,18-19,25,32H,11-17,31H2,1-2H3,(H,33,38)(H,35,36)/t19-,25-/m1/s1

>  <InChI Key>
NADZKIPHPAUMCV-KBMIEXCESA-N

