
 CHEMBL521244

 74 77  0  0  0  0  0  0  0  0999 V2000
   -1.9794    5.5417   -4.8798 C   0  0  0  0  0
   -1.9708    7.0232   -4.5426 C   0  0  0  0  0
   -0.6598    7.4519   -4.1418 O   0  0  0  0  0
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   -0.0341    7.5722   -6.3513 O   0  0  0  0  0
    1.5413    8.0444   -4.6293 C   0  0  0  0  0
    1.7239    8.6717   -3.3910 C   0  0  0  0  0
    3.0168    8.9814   -2.9460 C   0  0  0  0  0
    4.1365    8.6482   -3.7213 C   0  0  0  0  0
    3.9396    8.0442   -4.9667 C   0  0  0  0  0
    2.6529    7.7476   -5.4202 C   0  0  0  0  0
    5.4177    8.9504   -3.2145 N   0  0  0  0  0
    6.6098    8.4341   -3.6716 C   0  0  0  0  0
    6.7529    7.5685   -4.5254 O   0  0  0  0  0
    7.6864    8.9820   -3.0269 N   0  0  0  0  0
    9.0490    8.5407   -3.3355 C   0  0  0  0  0
    9.5926    9.2023   -4.6077 C   0  0  0  0  0
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   14.6773    7.1345   -6.0135 O   0  0  0  0  0
    9.8834    8.9276   -2.1083 C   0  0  0  0  0
    9.8318   10.0543   -1.6138 O   0  0  0  0  0
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   11.3442    6.7695    0.4797 C   0  0  0  0  0
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   13.4188    6.9329   -0.7258 N   0  0  0  0  0
   12.8646    8.2902   -0.5796 C   0  0  0  0  0
   14.8736    6.9326   -0.5122 C   0  0  0  0  0
   15.5272    5.5836   -0.7390 C   0  0  0  0  0
   16.0421    5.2395   -1.9960 C   0  0  0  0  0
   16.6364    3.9924   -2.2037 C   0  0  0  0  0
   16.6965    3.0609   -1.1656 C   0  0  0  0  0
   16.1753    3.3822    0.0877 C   0  0  0  0  0
   15.6126    4.6454    0.3041 C   0  0  0  0  0
   16.1881    2.4154    1.1509 C   0  0  0  0  0
   16.1775    1.6423    2.0135 N   0  0  0  0  0
   -2.9973    5.1992   -5.0894 H   0  0  0  0  0
   -1.5703    4.9537   -4.0523 H   0  0  0  0  0
   -1.3599    5.3312   -5.7568 H   0  0  0  0  0
   -2.6382    7.2071   -3.6939 H   0  0  0  0  0
   -2.3399    7.6271   -5.3794 H   0  0  0  0  0
    0.8698    8.9260   -2.7690 H   0  0  0  0  0
    3.1351    9.4672   -1.9813 H   0  0  0  0  0
    4.7728    7.7983   -5.6183 H   0  0  0  0  0
    2.5279    7.2733   -6.3920 H   0  0  0  0  0
    5.4609    9.4200   -2.3219 H   0  0  0  0  0
    7.5926    9.8848   -2.5786 H   0  0  0  0  0
    9.0342    7.4493   -3.4453 H   0  0  0  0  0
    9.6470   10.2927   -4.4831 H   0  0  0  0  0
    8.8985    9.0442   -5.4438 H   0  0  0  0  0
   10.1753    7.0061   -6.1509 H   0  0  0  0  0
   12.4111    6.1246   -6.7391 H   0  0  0  0  0
   14.2628    9.3182   -4.5281 H   0  0  0  0  0
   12.0509   10.2116   -3.9456 H   0  0  0  0  0
   15.3738    7.7189   -5.6731 H   0  0  0  0  0
   10.8289    7.0874   -2.1389 H   0  0  0  0  0
   10.9412    8.8829    0.2414 H   0  0  0  0  0
   10.5065    6.1149    0.2140 H   0  0  0  0  0
   11.2531    7.0095    1.5463 H   0  0  0  0  0
   13.2063    6.0136    1.1994 H   0  0  0  0  0
   12.5514    5.0883   -0.1671 H   0  0  0  0  0
   13.2971    8.7984    0.2920 H   0  0  0  0  0
   13.0524    8.8972   -1.4704 H   0  0  0  0  0
   15.1279    7.2866    0.4962 H   0  0  0  0  0
   15.3372    7.6504   -1.2026 H   0  0  0  0  0
   15.9783    5.9424   -2.8240 H   0  0  0  0  0
   17.0393    3.7410   -3.1830 H   0  0  0  0  0
   17.1420    2.0851   -1.3470 H   0  0  0  0  0
   15.2221    4.8940    1.2889 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
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 34 39  1  0  0  0
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 39 74  1  0  0  0
 40 41  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL521244

>  <PubChem CID>
44590122

>  <Formula>
C31H33N5O5

>  <Molecular Weight>
555.635000

>  <IUPAC Name>
ethyl 4-[[(2S)-1-[[1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C1=CC=C(C=C1)NC(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC3CCN(C3)CC4=CC=CC(=C4)C#N

>  <Isomeric SMILES>
CCOC(=O)C1=CC=C(C=C1)NC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NC3CCN(C3)CC4=CC=CC(=C4)C#N

>  <InChI Std. ID>
InChI=1S/C31H33N5O5/c1-2-41-30(39)24-8-10-25(11-9-24)34-31(40)35-28(17-21-6-12-27(37)13-7-21)29(38)33-26-14-15-36(20-26)19-23-5-3-4-22(16-23)18-32/h3-13,16,26,28,37H,2,14-15,17,19-20H2,1H3,(H,33,38)(H2,34,35,40)/t26?,28-/m0/s1

>  <InChI Key>
AMWYWNMCYBNFMO-RXBHZZDJSA-N

