
 CHEMBL171051

 72 75  0  0  0  0  0  0  0  0999 V2000
    1.5698   -1.2286    1.1375 C   0  0  0  0  0
    3.0411   -0.8655    1.0102 C   0  0  0  0  0
    3.2321    0.6478    0.9222 C   0  0  0  0  0
    4.7089    1.0222    0.7403 C   0  0  0  0  0
    4.8894    2.5320    0.5193 C   0  0  0  0  0
    4.5913    3.3788    1.7799 C   0  0  0  0  0
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    5.5504    3.5985    2.7650 N   0  0  0  0  0
    5.1100    4.3832    3.9265 C   0  0  0  0  0
    4.5932    3.4201    5.0101 C   0  0  0  0  0
    5.6199    2.4091    5.3019 N   0  0  0  0  0
    6.4119    1.8572    4.3218 C   0  0  0  0  0
    7.0110    0.8076    4.5479 O   0  0  0  0  0
    6.6906    2.6962    3.0496 C   0  0  0  0  0
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    9.1815    2.7030    2.8080 C   0  0  0  0  0
   10.2098    2.5300    3.4386 O   0  0  0  0  0
    9.0683    2.2815    1.5332 O   0  0  0  0  0
    4.1793    4.1579    6.2948 C   0  0  0  0  0
    2.8912    4.9318    6.1493 C   0  0  0  0  0
    1.6579    4.2929    6.3412 C   0  0  0  0  0
    0.4630    4.9977    6.1858 C   0  0  0  0  0
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    2.9041    6.2880    5.7967 C   0  0  0  0  0
    6.1661    2.8421   -0.1246 N   0  0  0  0  0
    6.3873    3.1690   -1.4347 C   0  0  0  0  0
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    3.5088    5.0077   -1.8681 C   0  0  0  0  0
    3.2521    6.2834   -2.2947 N   0  0  0  0  0
    4.1407    6.6433   -3.2786 C   0  0  0  0  0
    4.2409    7.8316   -4.0121 C   0  0  0  0  0
    5.2575    7.9193   -4.9672 C   0  0  0  0  0
    6.1411    6.8627   -5.1725 C   0  0  0  0  0
    6.0296    5.6842   -4.4258 C   0  0  0  0  0
    5.0070    5.5654   -3.4622 C   0  0  0  0  0
    1.4500   -2.3148    1.1946 H   0  0  0  0  0
    1.0017   -0.8698    0.2730 H   0  0  0  0  0
    1.1336   -0.7894    2.0404 H   0  0  0  0  0
    3.4519   -1.3462    0.1148 H   0  0  0  0  0
    3.5887   -1.2610    1.8732 H   0  0  0  0  0
    2.8385    1.1158    1.8321 H   0  0  0  0  0
    2.6485    1.0370    0.0787 H   0  0  0  0  0
    5.1038    0.4817   -0.1296 H   0  0  0  0  0
    5.2720    0.6690    1.6089 H   0  0  0  0  0
    4.1113    2.8403   -0.1806 H   0  0  0  0  0
    4.3445    5.1053    3.6279 H   0  0  0  0  0
    5.9676    4.9605    4.2917 H   0  0  0  0  0
    3.7397    2.8549    4.6129 H   0  0  0  0  0
    5.4605    1.7716    6.0747 H   0  0  0  0  0
    6.7869    1.9713    2.2451 H   0  0  0  0  0
    8.1305    3.7494    4.3148 H   0  0  0  0  0
    7.9831    4.4218    2.6869 H   0  0  0  0  0
    9.9422    1.8780    1.3310 H   0  0  0  0  0
    4.9837    4.8259    6.6294 H   0  0  0  0  0
    4.0514    3.4345    7.1118 H   0  0  0  0  0
    1.6166    3.2409    6.6146 H   0  0  0  0  0
   -0.4885    4.4952    6.3399 H   0  0  0  0  0
   -0.4428    6.8904    5.7016 H   0  0  0  0  0
    1.7265    8.0372    5.3482 H   0  0  0  0  0
    3.8444    6.8108    5.6379 H   0  0  0  0  0
    7.0202    2.8787    0.4205 H   0  0  0  0  0
    4.4935    2.4120   -2.1765 H   0  0  0  0  0
    5.6420    2.8564   -3.3993 H   0  0  0  0  0
    2.8860    4.5621   -1.1035 H   0  0  0  0  0
    2.5101    6.8750   -1.9474 H   0  0  0  0  0
    3.5560    8.6576   -3.8519 H   0  0  0  0  0
    5.3611    8.8274   -5.5563 H   0  0  0  0  0
    6.9278    6.9512   -5.9173 H   0  0  0  0  0
    6.7300    4.8698   -4.5884 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
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  2 43  1  0  0  0
  3  4  1  0  0  0
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 31 32  1  0  0  0
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 33 38  1  0  0  0
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 34 35  1  0  0  0
 34 69  1  0  0  0
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 37 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL171051

>  <PubChem CID>
44382486

>  <Formula>
C29H34N4O5

>  <Molecular Weight>
518.614000

>  <IUPAC Name>
2-[(2S,5S)-5-benzyl-1-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]-3-oxopiperazin-2-yl]acetic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC(C(=O)N1CC(NC(=O)C1CC(=O)O)CC2=CC=CC=C2)NC(=O)CC3=CNC4=CC=CC=C43

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N1C[C@@H](NC(=O)[C@@H]1CC(=O)O)CC2=CC=CC=C2)NC(=O)CC3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C29H34N4O5/c1-2-3-12-24(32-26(34)15-20-17-30-23-13-8-7-11-22(20)23)29(38)33-18-21(14-19-9-5-4-6-10-19)31-28(37)25(33)16-27(35)36/h4-11,13,17,21,24-25,30H,2-3,12,14-16,18H2,1H3,(H,31,37)(H,32,34)(H,35,36)/t21-,24-,25-/m0/s1

>  <InChI Key>
YECRHLDUXBKSFB-TUSQITKMSA-N

