
 CHEMBL2172131

 96100  0  0  0  0  0  0  0  0999 V2000
    5.6084    4.4618    8.2055 C   0  0  0  0  0
    5.5186    3.5648    6.9842 C   0  0  0  0  0
    6.2020    4.2527    5.9321 O   0  0  0  0  0
    5.4361    5.0165    5.1106 C   0  0  0  0  0
    4.2385    4.8301    4.9211 O   0  0  0  0  0
    6.1578    6.0582    4.5709 N   0  0  0  0  0
    5.4998    7.0260    3.6999 C   0  0  0  0  0
    5.3923    8.3987    4.3826 C   0  0  0  0  0
    6.6923    8.8517    4.9116 N   0  0  0  0  0
    7.3657    7.8640    5.7721 C   0  0  0  0  0
    7.4645    6.4850    5.0892 C   0  0  0  0  0
    7.2534   10.1159    4.7841 C   0  0  0  0  0
    8.2556   10.4438    5.4291 O   0  0  0  0  0
    6.6269   11.1297    3.7970 C   0  0  0  0  0
    5.9685   12.2878    4.5526 C   0  0  0  0  0
    4.7421   11.8308    5.3394 C   0  0  0  0  0
    3.9976   12.9543    5.8733 N   0  0  0  0  0
    2.9806   13.6474    5.2817 C   0  0  0  0  0
    2.4636   14.5924    5.8728 O   0  0  0  0  0
    2.5027   13.1994    3.9267 C   0  0  0  0  0
    7.6793   11.6207    2.9157 N   0  0  0  0  0
    8.1312   10.8368    1.8752 C   0  0  0  0  0
    7.6355    9.7451    1.6044 O   0  0  0  0  0
    9.2375   11.4129    1.0980 C   0  0  0  0  0
    9.6565   12.6803    1.2473 N   0  0  0  0  0
   10.5821   12.8679    0.2537 N   0  0  0  0  0
   10.8409   11.6757   -0.4302 C   0  0  0  0  0
    9.9732   10.7458    0.0961 C   0  0  0  0  0
   11.7938   11.5881   -1.3654 O   0  0  0  0  0
   11.7286   10.4986   -2.2701 C   0  0  0  0  0
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   12.9369    9.0793   -0.7124 O   0  0  0  0  0
   12.2774    8.1101   -2.6641 N   0  0  0  0  0
   11.7421    8.1061   -4.0132 C   0  0  0  0  0
   12.6563    7.1520   -4.7557 C   0  0  0  0  0
   13.0388    6.1088   -3.7102 C   0  0  0  0  0
   12.9212    6.8212   -2.3534 C   0  0  0  0  0
   12.1051    5.9309   -1.3845 C   0  0  0  0  0
   12.4821    4.8100   -1.0535 O   0  0  0  0  0
   10.8969    6.4671   -0.9889 N   0  0  0  0  0
    9.9776    5.8008   -0.0626 C   0  0  0  0  0
    8.8264    6.7117    0.4330 C   0  0  0  0  0
    7.8966    5.4911    0.2968 C   0  0  0  0  0
    8.8888    4.9433   -0.7501 C   0  0  0  0  0
   11.1012   14.1787    0.0050 C   0  0  0  0  0
   11.8174   14.4838   -1.1623 C   0  0  0  0  0
   12.3042   15.7758   -1.3815 C   0  0  0  0  0
   12.0828   16.7759   -0.4399 C   0  0  0  0  0
   11.3621   16.4898    0.7173 C   0  0  0  0  0
   10.8656   15.2015    0.9378 C   0  0  0  0  0
    5.1562    3.9940    9.0818 H   0  0  0  0  0
    5.1115    5.4196    8.0143 H   0  0  0  0  0
    6.6567    4.6967    8.4252 H   0  0  0  0  0
    4.4784    3.3299    6.7357 H   0  0  0  0  0
    6.0426    2.6209    7.1654 H   0  0  0  0  0
    4.5032    6.6784    3.4085 H   0  0  0  0  0
    6.1095    7.1051    2.7929 H   0  0  0  0  0
    4.9479    9.1092    3.6898 H   0  0  0  0  0
    4.7189    8.3357    5.2471 H   0  0  0  0  0
    8.3693    8.1981    6.0534 H   0  0  0  0  0
    6.7711    7.7918    6.6914 H   0  0  0  0  0
    8.1437    6.5382    4.2315 H   0  0  0  0  0
    7.8775    5.7647    5.8016 H   0  0  0  0  0
    5.8934   10.6667    3.1398 H   0  0  0  0  0
    5.6804   13.0667    3.8345 H   0  0  0  0  0
    6.6840   12.7633    5.2361 H   0  0  0  0  0
    5.0396   11.2152    6.1946 H   0  0  0  0  0
    4.0748   11.2337    4.7111 H   0  0  0  0  0
    4.2638   13.3290    6.7780 H   0  0  0  0  0
    3.3417   12.9986    3.2570 H   0  0  0  0  0
    1.9011   13.9945    3.4760 H   0  0  0  0  0
    1.8855   12.3035    4.0332 H   0  0  0  0  0
    8.2992   12.3726    3.2057 H   0  0  0  0  0
    9.8735    9.7071   -0.1799 H   0  0  0  0  0
   12.2701   10.8261   -3.1643 H   0  0  0  0  0
   10.6910   10.3030   -2.5690 H   0  0  0  0  0
   11.7205    9.0976   -4.4685 H   0  0  0  0  0
   10.7205    7.7141   -3.9595 H   0  0  0  0  0
   12.1768    6.7114   -5.6345 H   0  0  0  0  0
   13.5557    7.6825   -5.0909 H   0  0  0  0  0
   12.3676    5.2451   -3.7814 H   0  0  0  0  0
   14.0572    5.7413   -3.8790 H   0  0  0  0  0
   13.9016    7.0086   -1.9013 H   0  0  0  0  0
   10.7499    7.4325   -1.2473 H   0  0  0  0  0
   10.4966    5.2863    0.7555 H   0  0  0  0  0
    8.5643    7.5331   -0.2448 H   0  0  0  0  0
    8.9388    7.1091    1.4450 H   0  0  0  0  0
    7.8309    4.8842    1.2067 H   0  0  0  0  0
    6.8882    5.7023   -0.0676 H   0  0  0  0  0
    9.0501    3.8626   -0.7239 H   0  0  0  0  0
    8.6513    5.2424   -1.7782 H   0  0  0  0  0
   11.9977   13.7537   -1.9427 H   0  0  0  0  0
   12.8551   15.9988   -2.2923 H   0  0  0  0  0
   12.4691   17.7775   -0.6099 H   0  0  0  0  0
   11.1877   17.2710    1.4533 H   0  0  0  0  0
   10.3094   15.0085    1.8531 H   0  0  0  0  0
  1  2  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  2  3  1  0  0  0
  2 54  1  0  0  0
  2 55  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 56  1  0  0  0
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  8  9  1  0  0  0
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  9 10  1  0  0  0
  9 12  1  0  0  0
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 50 96  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2172131

>  <PubChem CID>
44128900

>  <Formula>
C34H46N8O8

>  <Molecular Weight>
694.790000

>  <IUPAC Name>
ethyl 4-[(2S)-4-acetamido-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]butanoyl]piperazine-1-carboxylate

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCOC(=O)N1CCN(CC1)C(=O)C(CCNC(=O)C)NC(=O)C2=NN(C(=C2)OCC(=O)N3CCCC3C(=O)NC4CCC4)C5=CC=CC=C5

>  <Isomeric SMILES>
CCOC(=O)N1CCN(CC1)C(=O)[C@H](CCNC(=O)C)NC(=O)C2=NN(C(=C2)OCC(=O)N3CCC[C@H]3C(=O)NC4CCC4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C34H46N8O8/c1-3-49-34(48)40-19-17-39(18-20-40)33(47)26(14-15-35-23(2)43)37-31(45)27-21-30(42(38-27)25-11-5-4-6-12-25)50-22-29(44)41-16-8-13-28(41)32(46)36-24-9-7-10-24/h4-6,11-12,21,24,26,28H,3,7-10,13-20,22H2,1-2H3,(H,35,43)(H,36,46)(H,37,45)/t26-,28-/m0/s1

>  <InChI Key>
APIFTIXALFFAGR-XCZPVHLTSA-N

