
 CHEMBL2172154

 95 99  0  0  0  0  0  0  0  0999 V2000
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    0.4865    6.6047    8.0999 C   0  0  0  0  0
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    3.4733   11.3916    0.1772 H   0  0  0  0  0
    4.5401   12.8088    0.3088 H   0  0  0  0  0
    1.7279   14.4522   -0.6264 H   0  0  0  0  0
    6.6405   12.4462    2.3399 H   0  0  0  0  0
    9.5194    9.8843   -0.1957 H   0  0  0  0  0
   11.4703    9.8288   -1.1601 H   0  0  0  0  0
   12.7251   10.2826   -0.0130 H   0  0  0  0  0
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   17.3579   10.5143   -0.3886 H   0  0  0  0  0
   16.4223    9.1202   -0.9588 H   0  0  0  0  0
   17.3516   11.5155   -2.5561 H   0  0  0  0  0
   17.3696    9.8129   -3.0194 H   0  0  0  0  0
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   11.9623   14.0721   -1.0241 H   0  0  0  0  0
   12.8760   16.3240   -0.8934 H   0  0  0  0  0
   11.9207   17.9916    0.6618 H   0  0  0  0  0
   10.0056   17.3738    2.1106 H   0  0  0  0  0
    9.0635   15.1034    2.0368 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2172154

>  <PubChem CID>
66856658

>  <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-[(3R)-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+/m1/s1

>  <InChI Key>
ASSNEGLNYGDZRV-PWMMPXSUSA-N

