
 CHEMBL2371223

 92 95  0  0  0  0  0  0  0  0999 V2000
    3.2247    1.4123    1.2153 C   0  0  0  0  0
    4.4996    0.8461    0.6061 C   0  0  0  0  0
    3.9978   -0.5553    0.1034 C   0  0  0  0  0
    3.9960   -0.8345   -1.1000 O   0  0  0  0  0
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    3.5484   -1.7188    2.4473 C   0  0  0  0  0
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    3.3404   -0.1321    4.5297 C   0  0  0  0  0
    3.1560    1.4092    4.6668 C   0  0  0  0  0
    4.4246    2.2276    4.2913 C   0  0  0  0  0
    4.1614    3.5031    3.4504 C   0  0  0  0  0
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    3.2681   -3.1932    2.8642 C   0  0  0  0  0
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    0.3338   -7.4642    3.6563 O   0  0  0  0  0
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   10.0336    0.0986   -1.2172 C   0  0  0  0  0
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    2.3198    0.8775    0.9016 H   0  0  0  0  0
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    3.2954    1.3712    2.2791 H   0  0  0  0  0
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    4.5952   -1.5842    2.7093 H   0  0  0  0  0
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    1.8443   -1.4693    3.7835 H   0  0  0  0  0
    2.9184   -0.5768    5.4417 H   0  0  0  0  0
    4.4041   -0.3901    4.5530 H   0  0  0  0  0
    2.2710    1.7415    4.1131 H   0  0  0  0  0
    2.9339    1.6291    5.7196 H   0  0  0  0  0
    4.9281    2.5274    5.2199 H   0  0  0  0  0
    5.1362    1.5819    3.7816 H   0  0  0  0  0
    3.1962    3.4563    2.9406 H   0  0  0  0  0
    4.0563    4.3376    4.1576 H   0  0  0  0  0
    5.6614    4.8478    2.7851 H   0  0  0  0  0
    6.1731    3.2355    2.5477 H   0  0  0  0  0
    3.7974    4.2914    0.8920 H   0  0  0  0  0
    5.3316    5.0345    0.6958 H   0  0  0  0  0
    5.2654    1.4594   -1.2669 H   0  0  0  0  0
    1.9880   -3.5386    1.2765 H   0  0  0  0  0
    2.0564   -5.3461    3.6605 H   0  0  0  0  0
    0.1935   -5.2963    1.2179 H   0  0  0  0  0
   -0.2521   -4.7814    2.8474 H   0  0  0  0  0
   -0.4800   -8.4691    1.7569 H   0  0  0  0  0
    2.2351   -7.6882    3.2339 H   0  0  0  0  0
    4.3879   -8.3184    1.3277 H   0  0  0  0  0
    4.0592  -10.6856    2.1751 H   0  0  0  0  0
    2.6793  -10.1813    3.1145 H   0  0  0  0  0
    2.9335   -9.0287    5.2483 H   0  0  0  0  0
    4.4209   -8.4384    7.1214 H   0  0  0  0  0
    6.8824   -8.5833    6.8563 H   0  0  0  0  0
    7.8564   -9.3256    4.7002 H   0  0  0  0  0
    6.3861   -9.9084    2.8054 H   0  0  0  0  0
    3.7974   -8.5903   -0.8323 H   0  0  0  0  0
    2.3830   -9.4185   -1.3465 H   0  0  0  0  0
    5.5881   -0.0493    2.3205 H   0  0  0  0  0
    6.1586    1.4941    1.8645 H   0  0  0  0  0
    6.5228   -2.2391    0.5785 H   0  0  0  0  0
    8.6200   -2.3409   -0.7673 H   0  0  0  0  0
   10.6296   -0.6411   -1.7419 H   0  0  0  0  0
   11.3070    1.7529   -1.7499 H   0  0  0  0  0
    9.9505    3.4410   -0.5616 H   0  0  0  0  0
    7.9110    2.7877    0.6481 H   0  0  0  0  0
  1  2  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  2 16  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 52  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  6 53  1  0  0  0
  7  8  1  0  0  0
  7 54  1  0  0  0
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  8  9  1  0  0  0
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 47 92  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2371223

>  <PubChem CID>
10508568

>  <Formula>
C35H44N6O7

>  <Molecular Weight>
660.772000

>  <IUPAC Name>
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2R,5S)-2-(1H-indol-3-ylmethyl)-2-methyl-3,13-dioxo-1,4-diazacyclotridecane-5-carbonyl]amino]-4-oxobutanoic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1(C(=O)NC(CCCCCCCC(=O)N1)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N)CC3=CNC4=CC=CC=C43

>  <Isomeric SMILES>
C[C@]1(C(=O)N[C@@H](CCCCCCCC(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)CC3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C35H44N6O7/c1-35(20-23-21-37-25-15-11-10-14-24(23)25)34(48)40-26(16-8-3-2-4-9-17-29(42)41-35)32(46)39-28(19-30(43)44)33(47)38-27(31(36)45)18-22-12-6-5-7-13-22/h5-7,10-15,21,26-28,37H,2-4,8-9,16-20H2,1H3,(H2,36,45)(H,38,47)(H,39,46)(H,40,48)(H,41,42)(H,43,44)/t26-,27-,28-,35+/m0/s1

>  <InChI Key>
BDKLOKRNGDIZTO-UGDHZGHBSA-N

