
 CHEMBL2172153

 95 99  0  0  0  0  0  0  0  0999 V2000
    0.7660    6.6551    9.2512 C   0  0  0  0  0
    2.1173    6.0651    8.8895 C   0  0  0  0  0
    2.8435    6.9505    8.0237 O   0  0  0  0  0
    2.5340    6.8839    6.6997 C   0  0  0  0  0
    1.6878    6.1310    6.2358 O   0  0  0  0  0
    3.2671    7.7804    5.9390 N   0  0  0  0  0
    3.1224    7.7516    4.4857 C   0  0  0  0  0
    3.2945    9.1368    3.8447 C   0  0  0  0  0
    4.4509    9.8837    4.3593 N   0  0  0  0  0
    4.5765    9.8907    5.8228 C   0  0  0  0  0
    4.4489    8.4906    6.4582 C   0  0  0  0  0
    5.7198    7.6592    6.2453 C   0  0  0  0  0
    5.1095   10.8967    3.6608 C   0  0  0  0  0
    5.7803   11.7515    4.2502 O   0  0  0  0  0
    4.9848   10.9455    2.1186 C   0  0  0  0  0
    3.7531   11.7434    1.6730 C   0  0  0  0  0
    3.4851   11.6193    0.1696 C   0  0  0  0  0
    4.5198   12.2948   -0.6898 C   0  0  0  0  0
    5.2051   11.7570   -1.5418 O   0  0  0  0  0
    4.6094   13.6184   -0.4627 O   0  0  0  0  0
    6.2004   11.5434    1.5806 N   0  0  0  0  0
    7.2267   10.7583    1.1117 C   0  0  0  0  0
    7.1518    9.5334    1.0477 O   0  0  0  0  0
    8.4281   11.4887    0.6840 C   0  0  0  0  0
    8.5916   12.8195    0.8037 N   0  0  0  0  0
    9.8678   13.0568    0.3526 N   0  0  0  0  0
   10.4519   11.8916   -0.1518 C   0  0  0  0  0
    9.5444   10.8854    0.0731 C   0  0  0  0  0
   11.6471   11.8875   -0.7511 O   0  0  0  0  0
   12.3219   10.6412   -0.8113 C   0  0  0  0  0
   12.0521    9.7779   -2.0539 C   0  0  0  0  0
   11.3199   10.1505   -2.9714 O   0  0  0  0  0
   12.6995    8.5528   -2.1056 N   0  0  0  0  0
   12.7630    7.7875   -3.3375 C   0  0  0  0  0
   14.1588    7.1938   -3.3139 C   0  0  0  0  0
   14.4389    6.9521   -1.8344 C   0  0  0  0  0
   13.5994    7.9949   -1.0851 C   0  0  0  0  0
   12.8442    7.2968    0.0658 C   0  0  0  0  0
   13.3884    7.0648    1.1425 O   0  0  0  0  0
   11.5994    6.8032   -0.2713 N   0  0  0  0  0
   10.8399    5.8943    0.6021 C   0  0  0  0  0
    9.4742    5.4544    0.0231 C   0  0  0  0  0
    9.7865    4.0285    0.5149 C   0  0  0  0  0
   11.2773    4.4123    0.5002 C   0  0  0  0  0
   10.4441   14.3624    0.4757 C   0  0  0  0  0
   11.8258   14.5722    0.3448 C   0  0  0  0  0
   12.3693   15.8533    0.4796 C   0  0  0  0  0
   11.5403   16.9395    0.7405 C   0  0  0  0  0
   10.1675   16.7446    0.8804 C   0  0  0  0  0
    9.6199   15.4621    0.7600 C   0  0  0  0  0
    0.2384    6.0088    9.9586 H   0  0  0  0  0
    0.1389    6.7818    8.3632 H   0  0  0  0  0
    0.8855    7.6465    9.7003 H   0  0  0  0  0
    2.0166    5.0705    8.4406 H   0  0  0  0  0
    2.7169    5.9474    9.7985 H   0  0  0  0  0
    2.1457    7.3422    4.2057 H   0  0  0  0  0
    3.8812    7.0613    4.0991 H   0  0  0  0  0
    3.3429    9.0240    2.7602 H   0  0  0  0  0
    2.4127    9.7504    4.0671 H   0  0  0  0  0
    5.5239   10.3491    6.1279 H   0  0  0  0  0
    3.7703   10.5349    6.1961 H   0  0  0  0  0
    4.3377    8.6349    7.5388 H   0  0  0  0  0
    5.9406    7.5163    5.1820 H   0  0  0  0  0
    5.6161    6.6659    6.6955 H   0  0  0  0  0
    6.5856    8.1491    6.7025 H   0  0  0  0  0
    4.9203    9.9191    1.7454 H   0  0  0  0  0
    3.8674   12.7979    1.9530 H   0  0  0  0  0
    2.8653   11.3814    2.2038 H   0  0  0  0  0
    2.5125   12.0581   -0.0795 H   0  0  0  0  0
    3.4386   10.5626   -0.1198 H   0  0  0  0  0
    5.3229   13.9109   -1.0701 H   0  0  0  0  0
    6.4581   12.4917    1.8465 H   0  0  0  0  0
    9.6376    9.8410   -0.1871 H   0  0  0  0  0
   12.1473   10.0575    0.0996 H   0  0  0  0  0
   13.3888   10.8902   -0.8344 H   0  0  0  0  0
   12.5864    8.4057   -4.2222 H   0  0  0  0  0
   11.9991    7.0042   -3.2909 H   0  0  0  0  0
   14.2374    6.2804   -3.9102 H   0  0  0  0  0
   14.8796    7.9200   -3.7082 H   0  0  0  0  0
   14.1645    5.9274   -1.5586 H   0  0  0  0  0
   15.5048    7.0714   -1.6109 H   0  0  0  0  0
   14.2193    8.7933   -0.6669 H   0  0  0  0  0
   11.2273    7.0822   -1.1736 H   0  0  0  0  0
   10.7689    6.2630    1.6327 H   0  0  0  0  0
    9.3880    5.5303   -1.0670 H   0  0  0  0  0
    8.5973    5.9210    0.4806 H   0  0  0  0  0
    9.3960    3.8081    1.5145 H   0  0  0  0  0
    9.5010    3.2217   -0.1656 H   0  0  0  0  0
   11.8627    4.0340    1.3430 H   0  0  0  0  0
   11.7881    4.1463   -0.4329 H   0  0  0  0  0
   12.5221   13.7594    0.1717 H   0  0  0  0  0
   13.4432   15.9971    0.3862 H   0  0  0  0  0
   11.9654   17.9349    0.8408 H   0  0  0  0  0
    9.5204   17.5938    1.0852 H   0  0  0  0  0
    8.5449   15.3416    0.8739 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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M  END

>  <Chemical Name>
CHEMBL2172153

>  <PubChem CID>
66857005

>  <Formula>
C34H45N7O9

>  <Molecular Weight>
695.774000

>  <IUPAC Name>
(4S)-4-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-[(3S)-4-ethoxycarbonyl-3-methylpiperazin-1-yl]-5-oxopentanoic acid

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCOC(=O)N1CCN(CC1C)C(=O)C(CCC(=O)O)NC(=O)C2=NN(C(=C2)OCC(=O)N3CCCC3C(=O)NC4CCC4)C5=CC=CC=C5

>  <Isomeric SMILES>
CCOC(=O)N1CCN(C[C@@H]1C)C(=O)[C@H](CCC(=O)O)NC(=O)C2=NN(C(=C2)OCC(=O)N3CCC[C@H]3C(=O)NC4CCC4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C34H45N7O9/c1-3-49-34(48)39-18-17-38(20-22(39)2)33(47)25(14-15-30(43)44)36-31(45)26-19-29(41(37-26)24-11-5-4-6-12-24)50-21-28(42)40-16-8-13-27(40)32(46)35-23-9-7-10-23/h4-6,11-12,19,22-23,25,27H,3,7-10,13-18,20-21H2,1-2H3,(H,35,46)(H,36,45)(H,43,44)/t22-,25-,27-/m0/s1

>  <InChI Key>
ASSNEGLNYGDZRV-LNBJVWSJSA-N

