
 CHEMBL307133

 78 80  0  0  0  0  0  0  0  0999 V2000
    2.5892    3.3204   -1.4786 C   0  0  0  0  0
    2.9846    1.8376   -1.4560 C   0  0  0  0  0
    3.3747    1.4317   -2.8876 C   0  0  0  0  0
    4.1395    1.5547   -0.4684 C   0  0  0  0  0
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    4.6351    3.2987    1.1449 O   0  0  0  0  0
    3.3434    1.6256    1.9577 N   0  0  0  0  0
    1.8829    1.5506    1.7877 C   0  0  0  0  0
    1.4336    0.2772    1.0675 C   0  0  0  0  0
    0.3817    0.2365    0.4357 O   0  0  0  0  0
    2.3401   -0.7493    1.0777 N   0  0  0  0  0
    2.6917   -1.4244   -0.1596 C   0  0  0  0  0
    4.1666   -1.0897   -0.4709 C   0  0  0  0  0
    4.9687   -1.9685   -0.8077 O   0  0  0  0  0
    4.6687    0.1760   -0.4937 N   0  0  0  0  0
    2.5083   -2.9489   -0.0589 C   0  0  0  0  0
    1.0652   -3.3775    0.0659 C   0  0  0  0  0
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    4.2272    1.5697    6.4711 C   0  0  0  0  0
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    4.5366    3.6105    7.7110 C   0  0  0  0  0
    5.6960    3.8873    6.9945 C   0  0  0  0  0
    6.1240    2.9944    6.0083 C   0  0  0  0  0
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    6.2394    0.3673    2.3146 N   0  0  0  0  0
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    2.0994    1.2608   -1.1915 H   0  0  0  0  0
    2.5504    1.6249   -3.5827 H   0  0  0  0  0
    3.6140    0.3668   -2.9561 H   0  0  0  0  0
    4.2451    1.9993   -3.2351 H   0  0  0  0  0
    4.9956    2.0983   -0.9032 H   0  0  0  0  0
    1.6410    2.3357    1.0616 H   0  0  0  0  0
    2.9912   -0.8185    1.8558 H   0  0  0  0  0
    2.0902   -1.0337   -0.9882 H   0  0  0  0  0
    5.6466    0.1133   -0.7600 H   0  0  0  0  0
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    2.9276   -3.4393   -0.9479 H   0  0  0  0  0
    0.6811   -3.3519   -2.0660 H   0  0  0  0  0
   -1.6794   -4.0374   -1.8488 H   0  0  0  0  0
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   -1.2648   -4.1730    2.4244 H   0  0  0  0  0
    1.0964   -3.4843    2.2274 H   0  0  0  0  0
    1.1599    1.1407    3.8178 H   0  0  0  0  0
   -0.0239    1.8531    2.7453 H   0  0  0  0  0
    1.3615    4.0082    2.7358 H   0  0  0  0  0
    2.3881    3.2878    3.9748 H   0  0  0  0  0
    0.3524    3.0104    5.4466 H   0  0  0  0  0
   -0.6195    3.8053    4.2027 H   0  0  0  0  0
    0.8487    5.8521    4.3834 H   0  0  0  0  0
    1.7854    5.0508    5.6515 H   0  0  0  0  0
   -1.0812    5.6937    5.7557 H   0  0  0  0  0
    0.1153    6.4752    6.5447 H   0  0  0  0  0
    5.7222    2.2672    3.0894 H   0  0  0  0  0
    6.9760    0.7948    4.7829 H   0  0  0  0  0
    5.5338   -0.1712    4.9619 H   0  0  0  0  0
    3.6467    0.6670    6.2876 H   0  0  0  0  0
    2.8932    2.2597    8.0190 H   0  0  0  0  0
    6.2795    4.7804    7.1932 H   0  0  0  0  0
    7.0384    3.2118    5.4607 H   0  0  0  0  0
    4.7157    5.1827    8.7819 H   0  0  0  0  0
    6.2758    0.8154    1.4027 H   0  0  0  0  0
    7.2103    0.2959    2.6203 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
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  4 15  1  0  0  0
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  4 47  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 48  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
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 12 16  1  0  0  0
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 13 14  2  0  0  0
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 33 34  1  0  0  0
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 34 35  2  0  0  0
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 39 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL307133

>  <PubChem CID>
44308087

>  <Formula>
C29H39N5O5

>  <Molecular Weight>
537.661000

>  <IUPAC Name>
(3R,6S,9S)-9-(4-aminobutyl)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-6-benzyl-3-propan-2-yl-1,4,7-triazonane-2,5,8-trione

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)C1C(=O)N(C(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CCCCN)C(=O)C(CC3=CC=C(C=C3)O)N

>  <Isomeric SMILES>
CC(C)[C@@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CCCCN)C(=O)[C@H](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C29H39N5O5/c1-18(2)25-29(39)34(28(38)22(31)16-20-11-13-21(35)14-12-20)24(10-6-7-15-30)27(37)32-23(26(36)33-25)17-19-8-4-3-5-9-19/h3-5,8-9,11-14,18,22-25,35H,6-7,10,15-17,30-31H2,1-2H3,(H,32,37)(H,33,36)/t22-,23-,24-,25+/m0/s1

>  <InChI Key>
ATWURJJJKREKHL-OJJQZRKESA-N

