
 CHEMBL31546

 77 80  0  0  0  0  0  0  0  0999 V2000
    0.1707    0.3007   -0.1601 C   0  0  0  0  0
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    6.6578    3.6666    4.1883 C   0  0  0  0  0
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    4.1698    3.7690    4.2249 C   0  0  0  0  0
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   -0.2282    1.3126   -0.2902 H   0  0  0  0  0
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    2.1195   -1.6841   -0.5185 H   0  0  0  0  0
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    3.4103    5.6591   -2.4857 H   0  0  0  0  0
    2.8732    4.4129   -3.5862 H   0  0  0  0  0
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    4.2264    6.8002   -7.6176 H   0  0  0  0  0
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    4.1781   10.4710   -2.9464 H   0  0  0  0  0
    3.9008    8.0715   -2.4102 H   0  0  0  0  0
    6.7218    5.3380   -4.5540 H   0  0  0  0  0
    8.9619    5.8343   -4.0864 H   0  0  0  0  0
    8.6129    5.9019   -2.3540 H   0  0  0  0  0
    9.0072    8.1586   -3.0190 H   0  0  0  0  0
    7.2403    8.0357   -2.7947 H   0  0  0  0  0
    7.6817    9.7192   -5.8191 H   0  0  0  0  0
    3.6655    2.9111    0.4479 H   0  0  0  0  0
    7.4057    2.4770    2.5484 H   0  0  0  0  0
    6.3844    1.5819    3.6737 H   0  0  0  0  0
    6.9245    4.6061    3.6902 H   0  0  0  0  0
    7.4714    3.4104    4.8778 H   0  0  0  0  0
    6.2711    4.2916    6.8631 H   0  0  0  0  0
    4.1084    4.6611    8.0034 H   0  0  0  0  0
    1.9830    4.4899    6.7383 H   0  0  0  0  0
    2.0131    3.9423    4.3328 H   0  0  0  0  0
    3.2674    2.9536    2.4853 H   0  0  0  0  0
    4.2175    4.4267    2.2017 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL31546

>  <PubChem CID>
44279290

>  <Formula>
C30H37N5O5

>  <Molecular Weight>
547.656000

>  <IUPAC Name>
3-[[(2R)-2-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NCCC(=O)O)NC(=O)N3CCC4=CC=CC=C4C3

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)NCCC(=O)O)NC(=O)N3CCC4=CC=CC=C4C3

>  <InChI Std. ID>
InChI=1S/C30H37N5O5/c1-19(2)15-25(34-30(40)35-14-12-20-7-3-4-8-21(20)18-35)29(39)33-26(28(38)31-13-11-27(36)37)16-22-17-32-24-10-6-5-9-23(22)24/h3-10,17,19,25-26,32H,11-16,18H2,1-2H3,(H,31,38)(H,33,39)(H,34,40)(H,36,37)/t25-,26+/m0/s1

>  <InChI Key>
HDXLUIHHRNROGM-IZZNHLLZSA-N

