
 CHEMBL77853

 83 85  0  0  0  0  0  0  0  0999 V2000
    9.4974    3.0860   -2.7059 C   0  0  0  0  0
    8.3531    4.0006   -2.2611 C   0  0  0  0  0
    8.6555    5.4925   -2.4998 C   0  0  0  0  0
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    7.0690    3.6421   -2.9073 N   0  0  0  0  0
    5.8853    3.6184   -2.1685 C   0  0  0  0  0
    4.7887    3.9443   -2.6113 O   0  0  0  0  0
    6.0154    3.1203   -0.9018 N   0  0  0  0  0
    4.8761    2.8409   -0.0323 C   0  0  0  0  0
    4.5807    1.3301    0.0158 C   0  0  0  0  0
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    4.2540   -0.8436   -1.2240 C   0  0  0  0  0
    2.8921    1.1429   -1.8901 C   0  0  0  0  0
    5.3049    3.3272    1.3670 C   0  0  0  0  0
    6.3959    3.0329    1.8577 O   0  0  0  0  0
    4.4057    4.1485    2.0065 N   0  0  0  0  0
    4.7012    4.7383    3.3121 C   0  0  0  0  0
    4.0815    6.1343    3.4861 C   0  0  0  0  0
    4.5922    7.1340    2.4904 C   0  0  0  0  0
    4.0658    7.4364    1.2511 C   0  0  0  0  0
    4.8496    8.3725    0.6476 N   0  0  0  0  0
    5.8821    8.7308    1.4800 C   0  0  0  0  0
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    5.7476    7.9745    2.6465 C   0  0  0  0  0
    2.5398    6.7077    0.4603 Br  0  0  0  0  0
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    5.1854    1.6270    6.7242 C   0  0  0  0  0
    4.8936    0.7891    5.5097 C   0  0  0  0  0
    4.0151   -0.2204    5.4866 C   0  0  0  0  0
    4.8571    3.7359    7.9987 C   0  0  0  0  0
    5.7170    4.6010    8.0897 O   0  0  0  0  0
    4.1737    3.3333    9.0881 O   0  0  0  0  0
    5.8144    3.4083   -5.1315 C   0  0  0  0  0
    9.2304    2.0350   -2.5494 H   0  0  0  0  0
   10.4018    3.2947   -2.1245 H   0  0  0  0  0
    9.7552    3.2085   -3.7617 H   0  0  0  0  0
    8.2794    3.8890   -1.1759 H   0  0  0  0  0
    9.6498    5.7460   -2.1136 H   0  0  0  0  0
    7.9335    6.0907   -1.9280 H   0  0  0  0  0
    8.6445    6.9881   -4.0593 H   0  0  0  0  0
    9.3857    5.4651   -4.5334 H   0  0  0  0  0
    6.4019    6.0109   -4.1388 H   0  0  0  0  0
    7.2321    5.6687   -5.6600 H   0  0  0  0  0
    7.8770    3.4126   -4.7936 H   0  0  0  0  0
    6.8900    2.7080   -0.6171 H   0  0  0  0  0
    3.9988    3.4030   -0.3668 H   0  0  0  0  0
    3.7634    1.1436    0.7247 H   0  0  0  0  0
    5.4602    0.8181    0.4320 H   0  0  0  0  0
    5.0184    0.9473   -2.0758 H   0  0  0  0  0
    3.4872   -1.1933   -0.5254 H   0  0  0  0  0
    5.2269   -1.2002   -0.8694 H   0  0  0  0  0
    4.0660   -1.3105   -2.1970 H   0  0  0  0  0
    2.0743    0.8339   -1.2309 H   0  0  0  0  0
    2.7097    0.7069   -2.8785 H   0  0  0  0  0
    2.8450    2.2291   -1.9995 H   0  0  0  0  0
    3.4409    4.1601    1.6957 H   0  0  0  0  0
    5.7897    4.7950    3.4312 H   0  0  0  0  0
    4.2916    6.5031    4.4994 H   0  0  0  0  0
    2.9873    6.0742    3.4239 H   0  0  0  0  0
    4.6881    8.7490   -0.2746 H   0  0  0  0  0
    6.9959   10.2323    0.3703 H   0  0  0  0  0
    8.6451   10.5415    2.2067 H   0  0  0  0  0
    8.4561    9.2393    4.2960 H   0  0  0  0  0
    6.6277    7.6006    4.6021 H   0  0  0  0  0
    5.7301    4.3148    5.6413 H   0  0  0  0  0
    3.3803    2.8595    6.7211 H   0  0  0  0  0
    4.9176    1.0711    7.6323 H   0  0  0  0  0
    6.2725    1.7755    6.7789 H   0  0  0  0  0
    5.4287    1.0425    4.5957 H   0  0  0  0  0
    3.4371   -0.4988    6.3623 H   0  0  0  0  0
    3.8345   -0.7726    4.5697 H   0  0  0  0  0
    4.5190    3.8884    9.8190 H   0  0  0  0  0
    4.9136    4.0071   -4.9677 H   0  0  0  0  0
    5.5996    2.3687   -4.8648 H   0  0  0  0  0
    6.0175    3.4430   -6.2081 H   0  0  0  0  0
  1  2  1  0  0  0
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  7  8  1  0  0  0
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  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL77853

>  <PubChem CID>
44314659

>  <Formula>
C30H42BrN5O5

>  <Molecular Weight>
632.600000

>  <IUPAC Name>
2-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pent-4-enoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCCC(N1C(=O)NC(CC(C)C)C(=O)NC(CC2=C(NC3=CC=CC=C32)Br)C(=O)NC(CC=C)C(=O)O)C

>  <Isomeric SMILES>
C[C@@H]1CCC[C@@H](N1C(=O)NC(CC(C)C)C(=O)N[C@H](CC2=C(NC3=CC=CC=C32)Br)C(=O)NC(CC=C)C(=O)O)C

>  <InChI Std. ID>
InChI=1S/C30H42BrN5O5/c1-6-10-23(29(39)40)33-28(38)25(16-21-20-13-7-8-14-22(20)32-26(21)31)34-27(37)24(15-17(2)3)35-30(41)36-18(4)11-9-12-19(36)5/h6-8,13-14,17-19,23-25,32H,1,9-12,15-16H2,2-5H3,(H,33,38)(H,34,37)(H,35,41)(H,39,40)/t18-,19+,23?,24?,25-/m1/s1

>  <InChI Key>
BQRZRKOEVGKWNZ-GXVKRBOLSA-N

