
 CHEMBL2172264

 82 85  0  0  0  0  0  0  0  0999 V2000
    7.0709    0.5627   -1.1573 C   0  0  0  0  0
    7.0467    0.8740    0.3273 C   0  0  0  0  0
    7.2339    2.2810    0.5416 O   0  0  0  0  0
    8.5240    2.7042    0.6331 C   0  0  0  0  0
    9.4928    1.9642    0.5132 O   0  0  0  0  0
    8.6175    4.0593    0.8685 N   0  0  0  0  0
    9.9189    4.7151    0.8964 C   0  0  0  0  0
   10.0559    5.6975   -0.2741 C   0  0  0  0  0
    8.9032    6.6124   -0.4121 N   0  0  0  0  0
    7.5869    5.9602   -0.3101 C   0  0  0  0  0
    7.4860    4.9793    0.8695 C   0  0  0  0  0
    9.1495    7.7885   -1.1232 C   0  0  0  0  0
   10.2810    8.0205   -1.5688 O   0  0  0  0  0
    8.0107    8.7891   -1.4654 C   0  0  0  0  0
    7.1275    8.2621   -2.6028 C   0  0  0  0  0
    6.3648    9.3982   -3.2814 C   0  0  0  0  0
    5.3390    8.8510   -4.2281 C   0  0  0  0  0
    5.4267    8.8044   -5.4420 O   0  0  0  0  0
    4.2578    8.3628   -3.5929 O   0  0  0  0  0
    7.2061    9.1816   -0.3064 N   0  0  0  0  0
    7.5393   10.0434    0.7144 C   0  0  0  0  0
    6.8533    9.9953    1.7374 O   0  0  0  0  0
    8.6808   10.9593    0.5925 C   0  0  0  0  0
    9.0947   11.4856   -0.5662 N   0  0  0  0  0
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   10.4087   12.2830    1.1158 C   0  0  0  0  0
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   13.8029   11.7903    3.4831 N   0  0  0  0  0
   14.6253   10.5938    3.4740 C   0  0  0  0  0
   16.0612   11.0878    3.4787 C   0  0  0  0  0
   15.9708   12.4656    2.8260 C   0  0  0  0  0
   14.6007   12.9979    3.2562 C   0  0  0  0  0
   14.6242   13.9019    4.5144 C   0  0  0  0  0
   13.7518   14.7407    4.7373 O   0  0  0  0  0
   15.5678   13.6842    5.4712 N   0  0  0  0  0
   10.9420   12.8211   -1.3395 C   0  0  0  0  0
   10.4736   12.6678   -2.6583 C   0  0  0  0  0
   11.1827   13.2020   -3.7372 C   0  0  0  0  0
   12.3691   13.8936   -3.5152 C   0  0  0  0  0
   12.8435   14.0541   -2.2154 C   0  0  0  0  0
   12.1353   13.5231   -1.1305 C   0  0  0  0  0
    6.9063   -0.5042   -1.3327 H   0  0  0  0  0
    8.0281    0.8481   -1.6047 H   0  0  0  0  0
    6.2935    1.1295   -1.6802 H   0  0  0  0  0
    7.7902    0.2828    0.8742 H   0  0  0  0  0
    6.0663    0.6147    0.7407 H   0  0  0  0  0
   10.7344    3.9855    0.8694 H   0  0  0  0  0
    9.9866    5.2551    1.8481 H   0  0  0  0  0
   10.9812    6.2709   -0.1492 H   0  0  0  0  0
   10.1321    5.1452   -1.2193 H   0  0  0  0  0
    6.7889    6.6915   -0.2160 H   0  0  0  0  0
    7.4334    5.4228   -1.2541 H   0  0  0  0  0
    7.5221    5.5312    1.8162 H   0  0  0  0  0
    6.5291    4.4518    0.8314 H   0  0  0  0  0
    8.5189    9.6734   -1.8523 H   0  0  0  0  0
    6.4171    7.5144   -2.2352 H   0  0  0  0  0
    7.7447    7.7508   -3.3531 H   0  0  0  0  0
    7.0498   10.0411   -3.8456 H   0  0  0  0  0
    5.8516   10.0416   -2.5577 H   0  0  0  0  0
    3.6733    8.0587   -4.3200 H   0  0  0  0  0
    6.3973    8.6301   -0.0620 H   0  0  0  0  0
    9.2878   11.2397    2.7116 H   0  0  0  0  0
   10.6292   12.8491    3.6272 H   0  0  0  0  0
   12.0573   13.8033    3.4106 H   0  0  0  0  0
   14.4058   10.0363    2.5560 H   0  0  0  0  0
   14.3922    9.9587    4.3342 H   0  0  0  0  0
   16.4267   11.1627    4.5073 H   0  0  0  0  0
   16.7352   10.4131    2.9426 H   0  0  0  0  0
   16.8085   13.1150    3.0966 H   0  0  0  0  0
   15.9855   12.3408    1.7357 H   0  0  0  0  0
   14.1671   13.5916    2.4434 H   0  0  0  0  0
   16.2937   12.9875    5.4228 H   0  0  0  0  0
   15.5114   14.2517    6.3079 H   0  0  0  0  0
    9.5516   12.1286   -2.8669 H   0  0  0  0  0
   10.8079   13.0713   -4.7492 H   0  0  0  0  0
   12.9249   14.3038   -4.3541 H   0  0  0  0  0
   13.7728   14.5912   -2.0429 H   0  0  0  0  0
   12.5589   13.6693   -0.1444 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
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  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 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 51  1  0  0  0
  7 52  1  0  0  0
  8  9  1  0  0  0
  8 53  1  0  0  0
  8 54  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
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 17 19  1  0  0  0
 17 18  2  0  0  0
 19 64  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2172264

>  <PubChem CID>
44128387

>  <Formula>
C29H37N7O9

>  <Molecular Weight>
627.655000

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

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCOC(=O)N1CCN(CC1)C(=O)C(CCC(=O)O)NC(=O)C2=NN(C(=C2)OCC(=O)N3CCCC3C(=O)N)C4=CC=CC=C4

>  <Isomeric SMILES>
CCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)C2=NN(C(=C2)OCC(=O)N3CCC[C@H]3C(=O)N)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C29H37N7O9/c1-2-44-29(43)34-15-13-33(14-16-34)28(42)20(10-11-25(38)39)31-27(41)21-17-24(36(32-21)19-7-4-3-5-8-19)45-18-23(37)35-12-6-9-22(35)26(30)40/h3-5,7-8,17,20,22H,2,6,9-16,18H2,1H3,(H2,30,40)(H,31,41)(H,38,39)/t20-,22-/m0/s1

>  <InChI Key>
BATFERYXLOIMMT-UNMCSNQZSA-N

