
 CHEMBL2172278

 73 75  0  0  0  0  0  0  0  0999 V2000
   15.6693    5.6922    4.0500 C   0  0  0  0  0
   14.8850    4.4062    3.8660 C   0  0  0  0  0
   13.5094    4.7838    3.7301 O   0  0  0  0  0
   12.7845    4.1390    2.7696 C   0  0  0  0  0
   13.1501    3.1580    2.1413 O   0  0  0  0  0
   11.4795    4.8965    2.5908 C   0  0  0  0  0
   10.6636    4.3642    1.5560 O   0  0  0  0  0
    9.6714    5.1636    1.1415 C   0  0  0  0  0
    9.1769    6.3422    1.6421 C   0  0  0  0  0
    8.2768    6.8359    0.6744 C   0  0  0  0  0
    8.1893    6.0078   -0.3818 N   0  0  0  0  0
    8.9273    4.9057   -0.0114 N   0  0  0  0  0
    8.8741    3.6939   -0.7630 C   0  0  0  0  0
    8.3738    3.7010   -2.0716 C   0  0  0  0  0
    8.3255    2.5129   -2.8091 C   0  0  0  0  0
    8.7468    1.3113   -2.2395 C   0  0  0  0  0
    9.2200    1.2923   -0.9313 C   0  0  0  0  0
    9.2885    2.4775   -0.1962 C   0  0  0  0  0
    7.5981    8.1310    0.8058 C   0  0  0  0  0
    7.6002    8.7410    1.8713 O   0  0  0  0  0
    7.0303    8.6473   -0.3355 N   0  0  0  0  0
    6.5110   10.0079   -0.3447 C   0  0  0  0  0
    7.3564   10.9343   -1.2351 C   0  0  0  0  0
    8.7862   11.1255   -0.7134 C   0  0  0  0  0
    8.8175   11.6698    0.6916 C   0  0  0  0  0
    8.0104   12.4359    1.1920 O   0  0  0  0  0
    9.8706   11.2162    1.3958 O   0  0  0  0  0
    5.0361   10.0290   -0.7870 C   0  0  0  0  0
    4.7308    9.6444   -1.9203 O   0  0  0  0  0
    4.0838   10.5205    0.1094 N   0  0  0  0  0
    4.2185   10.4312    1.5766 C   0  0  0  0  0
    3.4141   11.5149    2.3043 C   0  0  0  0  0
    2.0303   11.5392    1.8395 N   0  0  0  0  0
    1.8593   11.6315    0.3918 C   0  0  0  0  0
    2.6917   10.5817   -0.3583 C   0  0  0  0  0
    0.9465   11.7134    2.6742 C   0  0  0  0  0
   -0.2136   11.7591    2.2839 O   0  0  0  0  0
    1.3123   11.8361    3.9787 O   0  0  0  0  0
    0.2475   12.0180    4.9229 C   0  0  0  0  0
   -0.2722   13.4445    4.8956 C   0  0  0  0  0
   16.7401    5.4948    4.1387 H   0  0  0  0  0
   15.3297    6.2245    4.9452 H   0  0  0  0  0
   15.5001    6.3658    3.2022 H   0  0  0  0  0
   14.9853    3.7678    4.7491 H   0  0  0  0  0
   15.2593    3.8699    2.9881 H   0  0  0  0  0
   11.7631    5.9297    2.3494 H   0  0  0  0  0
   10.9295    4.8601    3.5378 H   0  0  0  0  0
    9.4703    6.8499    2.5502 H   0  0  0  0  0
    8.0425    4.6249   -2.5402 H   0  0  0  0  0
    7.9595    2.5244   -3.8327 H   0  0  0  0  0
    8.7024    0.3885   -2.8122 H   0  0  0  0  0
    9.5337    0.3558   -0.4758 H   0  0  0  0  0
    9.6372    2.4079    0.8301 H   0  0  0  0  0
    7.0021    8.0693   -1.1722 H   0  0  0  0  0
    6.5871   10.4126    0.6557 H   0  0  0  0  0
    6.8650   11.9142   -1.2997 H   0  0  0  0  0
    7.4022   10.5393   -2.2574 H   0  0  0  0  0
    9.3295   11.8276   -1.3543 H   0  0  0  0  0
    9.3174   10.1677   -0.7390 H   0  0  0  0  0
    9.7306   11.5762    2.2969 H   0  0  0  0  0
    5.2487   10.4884    1.9190 H   0  0  0  0  0
    3.8482    9.4374    1.8584 H   0  0  0  0  0
    3.4746   11.3446    3.3830 H   0  0  0  0  0
    3.8400   12.5045    2.0991 H   0  0  0  0  0
    0.8046   11.5424    0.1128 H   0  0  0  0  0
    2.1890   12.6381    0.1048 H   0  0  0  0  0
    2.2607    9.5845   -0.2081 H   0  0  0  0  0
    2.6625   10.7985   -1.4318 H   0  0  0  0  0
    0.6666   11.8065    5.9126 H   0  0  0  0  0
   -0.5522   11.2891    4.7494 H   0  0  0  0  0
    0.5483   14.1576    5.0240 H   0  0  0  0  0
   -1.0087   13.6024    5.6885 H   0  0  0  0  0
   -0.7469   13.6760    3.9372 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
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  3  4  1  0  0  0
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  4  5  2  0  0  0
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  9 10  1  0  0  0
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 32 33  1  0  0  0
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 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  1  0  0  0
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 34 66  1  0  0  0
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 36 38  1  0  0  0
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 38 39  1  0  0  0
 39 40  1  0  0  0
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 40 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2172278

>  <PubChem CID>
44125995

>  <Formula>
C26H33N5O9

>  <Molecular Weight>
559.576000

>  <IUPAC Name>
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-(2-ethoxy-2-oxoethoxy)-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCOC(=O)COC1=CC(=NN1C2=CC=CC=C2)C(=O)NC(CCC(=O)O)C(=O)N3CCN(CC3)C(=O)OCC

>  <Isomeric SMILES>
CCOC(=O)COC1=CC(=NN1C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N3CCN(CC3)C(=O)OCC

>  <InChI Std. ID>
InChI=1S/C26H33N5O9/c1-3-38-23(34)17-40-21-16-20(28-31(21)18-8-6-5-7-9-18)24(35)27-19(10-11-22(32)33)25(36)29-12-14-30(15-13-29)26(37)39-4-2/h5-9,16,19H,3-4,10-15,17H2,1-2H3,(H,27,35)(H,32,33)/t19-/m0/s1

>  <InChI Key>
AMKNFZWJYVUBKH-IBGZPJMESA-N

