
 CHEMBL345303

 80 83  0  0  0  0  0  0  0  0999 V2000
    6.0321   -4.9756    0.5015 C   0  0  0  0  0
    6.5449   -3.5827    0.1206 C   0  0  0  0  0
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    5.8623   -1.2560   -0.2462 O   0  0  0  0  0
    5.9981   -0.6192    0.9460 C   0  0  0  0  0
    5.7598   -1.1184    2.0311 O   0  0  0  0  0
    6.3987    0.6589    0.7087 N   0  0  0  0  0
    6.9953    1.6029    1.6947 C   0  0  0  0  0
    6.4565    2.9932    1.3158 C   0  0  0  0  0
    6.6552    1.2686    3.1732 C   0  0  0  0  0
    7.2182    2.2074    4.2054 C   0  0  0  0  0
    8.4657    2.1012    4.7912 C   0  0  0  0  0
    8.5899    3.0895    5.7263 N   0  0  0  0  0
    7.4502    3.8564    5.7627 C   0  0  0  0  0
    7.1349    4.9611    6.5628 C   0  0  0  0  0
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    6.5635    3.3204    4.8272 C   0  0  0  0  0
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    9.2546    2.5602    1.1147 N   0  0  0  0  0
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   11.0248    6.0212    3.6478 C   0  0  0  0  0
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   12.8361    3.6447    0.4902 N   0  0  0  0  0
   13.5107    3.3575   -0.6641 C   0  0  0  0  0
   13.0020    3.2033   -1.7643 O   0  0  0  0  0
   14.9684    3.3044   -0.4439 C   0  0  0  0  0
   15.7616    3.9980   -1.2704 C   0  0  0  0  0
   17.2155    4.0634   -1.1007 C   0  0  0  0  0
   17.9524    4.7943   -1.7359 O   0  0  0  0  0
   17.6882    3.2372   -0.1542 O   0  0  0  0  0
    5.3747   -4.9166    1.3755 H   0  0  0  0  0
    6.8667   -5.6361    0.7598 H   0  0  0  0  0
    5.4696   -5.4507   -0.3073 H   0  0  0  0  0
    7.1079   -3.2026    0.9824 H   0  0  0  0  0
    8.3029   -4.4067   -0.8592 H   0  0  0  0  0
    8.0568   -2.6903   -1.1375 H   0  0  0  0  0
    7.5936   -3.9016   -3.1968 H   0  0  0  0  0
    6.4655   -4.9788   -2.3883 H   0  0  0  0  0
    6.1334   -1.9781   -2.8554 H   0  0  0  0  0
    5.2048   -3.2736   -3.6002 H   0  0  0  0  0
    3.9720   -2.1415   -1.7571 H   0  0  0  0  0
    4.1703   -3.8707   -1.4735 H   0  0  0  0  0
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    6.6619    0.7918   -0.2587 H   0  0  0  0  0
    6.6747    3.2344    0.2684 H   0  0  0  0  0
    6.8813    3.7950    1.9276 H   0  0  0  0  0
    5.3665    3.0299    1.4311 H   0  0  0  0  0
    7.0383    0.2724    3.4297 H   0  0  0  0  0
    5.5651    1.2187    3.2956 H   0  0  0  0  0
    9.2583    1.3790    4.6397 H   0  0  0  0  0
    9.3900    3.2250    6.3285 H   0  0  0  0  0
    7.8373    5.3544    7.2904 H   0  0  0  0  0
    5.5965    6.3973    7.0107 H   0  0  0  0  0
    3.9820    5.4847    5.3799 H   0  0  0  0  0
    4.5666    3.5196    3.9902 H   0  0  0  0  0
    8.8643    3.4686    1.3348 H   0  0  0  0  0
   10.9319    1.6881    0.2564 H   0  0  0  0  0
   11.1025    2.1409    1.9450 H   0  0  0  0  0
   11.0278    4.0302   -0.4724 H   0  0  0  0  0
   10.3575    6.2406   -0.1653 H   0  0  0  0  0
    9.8570    8.1676    1.2880 H   0  0  0  0  0
   10.2892    8.0436    3.7253 H   0  0  0  0  0
   11.2214    5.9726    4.7154 H   0  0  0  0  0
   11.7128    4.0248    3.2922 H   0  0  0  0  0
   13.3589    3.8347    1.3349 H   0  0  0  0  0
   15.3356    2.7313    0.3984 H   0  0  0  0  0
   15.3629    4.5856   -2.0908 H   0  0  0  0  0
   18.6570    3.3868   -0.1801 H   0  0  0  0  0
  1  2  1  0  0  0
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  4 50  1  0  0  0
  5  6  1  0  0  0
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  7  8  1  0  0  0
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  8  9  1  0  0  0
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  9 10  2  0  0  0
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 29 30  2  0  0  0
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 36 38  1  0  0  0
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 42 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL345303

>  <PubChem CID>
44368522

>  <Formula>
C32H38N4O6

>  <Molecular Weight>
574.678000

>  <IUPAC Name>
(E)-4-[[(1R)-2-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(2S)-2-methylcyclohexyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CCCCC1OC(=O)NC(C)(CC2=CNC3=CC=CC=C32)C(=O)NCC(C4=CC=CC=C4)NC(=O)C=CC(=O)O

>  <Isomeric SMILES>
C[C@H]1CCCCC1OC(=O)N[C@](C)(CC2=CNC3=CC=CC=C32)C(=O)NC[C@@H](C4=CC=CC=C4)NC(=O)/C=C/C(=O)O

>  <InChI Std. ID>
InChI=1S/C32H38N4O6/c1-21-10-6-9-15-27(21)42-31(41)36-32(2,18-23-19-33-25-14-8-7-13-24(23)25)30(40)34-20-26(22-11-4-3-5-12-22)35-28(37)16-17-29(38)39/h3-5,7-8,11-14,16-17,19,21,26-27,33H,6,9-10,15,18,20H2,1-2H3,(H,34,40)(H,35,37)(H,36,41)(H,38,39)/b17-16+/t21-,26-,27?,32+/m0/s1

>  <InChI Key>
DNLNHTHACYWSIA-PTJBKORSSA-N

