
 CHEMBL176514

 76 80  0  0  0  0  0  0  0  0999 V2000
    1.0115    1.4162   -1.2853 C   0  0  0  0  0
    1.2187    0.1193   -0.6132 C   0  0  0  0  0
    0.3905   -0.8968   -0.1717 C   0  0  0  0  0
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    2.4021   -1.4205    0.3359 C   0  0  0  0  0
    2.5078   -0.2114   -0.2945 O   0  0  0  0  0
    3.6689   -2.0242    0.8804 C   0  0  0  0  0
    3.9118   -1.4230    2.2760 C   0  0  0  0  0
    5.2011   -1.7876    2.9461 C   0  0  0  0  0
    6.4206   -1.1588    2.7793 C   0  0  0  0  0
    7.3056   -1.6885    3.6805 N   0  0  0  0  0
    6.6968   -2.6743    4.4270 C   0  0  0  0  0
    7.1795   -3.4608    5.4857 C   0  0  0  0  0
    6.3009   -4.3714    6.0799 C   0  0  0  0  0
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    4.5276   -3.7276    4.5622 C   0  0  0  0  0
    5.3824   -2.7790    3.9631 C   0  0  0  0  0
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    5.7291  -10.8082    6.3949 C   0  0  0  0  0
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    0.4634    2.1005   -0.6297 H   0  0  0  0  0
    0.4415    1.2909   -2.2104 H   0  0  0  0  0
    4.5037   -1.7837    0.2112 H   0  0  0  0  0
    3.0791   -1.6869    2.9424 H   0  0  0  0  0
    3.8845   -0.3258    2.2020 H   0  0  0  0  0
    6.7126   -0.3505    2.1211 H   0  0  0  0  0
    8.1964   -3.3592    5.8497 H   0  0  0  0  0
    6.6426   -4.9822    6.9122 H   0  0  0  0  0
    4.3341   -5.2457    6.0760 H   0  0  0  0  0
    3.5039   -3.8428    4.2185 H   0  0  0  0  0
    8.8878   -0.4370    3.1493 H   0  0  0  0  0
    9.3431   -2.0652    3.7334 H   0  0  0  0  0
    8.7448   -0.8230    4.8883 H   0  0  0  0  0
    2.5567   -3.8158    1.1532 H   0  0  0  0  0
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    5.4843   -6.4138   -0.8376 H   0  0  0  0  0
    3.8749   -6.0115   -1.4031 H   0  0  0  0  0
    4.6244   -8.5734    0.1141 H   0  0  0  0  0
    2.0079   -7.8110   -1.2960 H   0  0  0  0  0
    2.2140   -8.0006    0.4490 H   0  0  0  0  0
    2.3896   -9.3980   -0.6062 H   0  0  0  0  0
    4.0756   -8.1248   -2.8616 H   0  0  0  0  0
    4.3588   -9.6899   -2.0796 H   0  0  0  0  0
    5.6502   -8.4834   -2.1297 H   0  0  0  0  0
    5.8979   -5.9909    1.8515 H   0  0  0  0  0
    6.8502   -6.0796    3.7452 H   0  0  0  0  0
    7.4713   -7.4458    2.8060 H   0  0  0  0  0
    7.5420   -7.0441    5.7810 H   0  0  0  0  0
    8.5509   -8.1170    4.7690 H   0  0  0  0  0
    7.6070   -9.8706    6.9032 H   0  0  0  0  0
    5.8178  -11.5828    7.1528 H   0  0  0  0  0
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    3.5784   -9.7749    3.9536 H   0  0  0  0  0
   -2.5658   -0.3350   -1.1022 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
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  3 39  1  0  0  0
  4  5  2  0  0  0
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 41 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL176514

>  <PubChem CID>
10415348

>  <Formula>
C31H35N5O5

>  <Molecular Weight>
557.651000

>  <IUPAC Name>
2-[(1R)-1-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(N=C(O1)C(CC2=CN(C3=CC=CC=C32)C)NC(=O)C(CC(C)C)NC(=O)N4CCC5=CC=CC=C54)C(=O)O

>  <Isomeric SMILES>
CC1=C(N=C(O1)[C@@H](CC2=CN(C3=CC=CC=C32)C)NC(=O)[C@H](CC(C)C)NC(=O)N4CCC5=CC=CC=C54)C(=O)O

>  <InChI Std. ID>
InChI=1S/C31H35N5O5/c1-18(2)15-23(33-31(40)36-14-13-20-9-5-7-11-25(20)36)28(37)32-24(29-34-27(30(38)39)19(3)41-29)16-21-17-35(4)26-12-8-6-10-22(21)26/h5-12,17-18,23-24H,13-16H2,1-4H3,(H,32,37)(H,33,40)(H,38,39)/t23-,24+/m0/s1

>  <InChI Key>
FHXIXSZXNFMTLA-BJKOFHAPSA-N

