
 CHEMBL367989

 81 84  0  0  0  0  0  0  0  0999 V2000
    3.4643    1.8112   -5.6205 C   0  0  0  0  0
    4.2333    1.8719   -4.3099 C   0  0  0  0  0
    3.6155    0.9515   -3.2565 C   0  0  0  0  0
    4.3468    1.0052   -1.9673 C   0  0  0  0  0
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    5.1337    1.0996    0.1569 N   0  0  0  0  0
    6.1031    0.8318   -0.7009 C   0  0  0  0  0
    5.6907    0.7474   -2.0046 O   0  0  0  0  0
    7.5555    0.5291   -0.4522 C   0  0  0  0  0
    8.1673    1.4470    0.6168 C   0  0  0  0  0
    8.3548    2.8927    0.2400 C   0  0  0  0  0
    8.5413    3.4313   -1.0198 C   0  0  0  0  0
    8.7230    4.7844   -0.8919 N   0  0  0  0  0
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    2.7402    1.7094    1.2491 O   0  0  0  0  0
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    4.2472    2.9061   -3.9451 H   0  0  0  0  0
    5.2760    1.5871   -4.4976 H   0  0  0  0  0
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    2.5658    1.2271   -3.1077 H   0  0  0  0  0
    8.1086    0.6462   -1.3905 H   0  0  0  0  0
    9.1626    1.0597    0.8810 H   0  0  0  0  0
    7.5702    1.3886    1.5373 H   0  0  0  0  0
    8.5719    2.9769   -2.0012 H   0  0  0  0  0
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    8.8881    7.4391    2.9153 H   0  0  0  0  0
    8.4489    5.4195    4.2666 H   0  0  0  0  0
    8.1687    3.2132    3.1798 H   0  0  0  0  0
    7.2960   -1.1361    0.8769 H   0  0  0  0  0
    6.8681   -3.4057    0.2073 H   0  0  0  0  0
    7.9967   -5.3855   -0.8606 H   0  0  0  0  0
    8.8711   -4.3134   -1.9346 H   0  0  0  0  0
    6.7657   -3.6248   -3.0431 H   0  0  0  0  0
    8.0383   -5.6148   -3.8376 H   0  0  0  0  0
    6.3053   -5.7678   -4.1555 H   0  0  0  0  0
    7.0411   -6.6637   -2.8148 H   0  0  0  0  0
    5.3898   -5.5273   -1.0779 H   0  0  0  0  0
    4.6397   -4.8733   -2.5436 H   0  0  0  0  0
    5.1145   -3.7819   -1.2442 H   0  0  0  0  0
    9.7772   -2.9196    0.2931 H   0  0  0  0  0
   12.0248   -3.4769    2.4849 H   0  0  0  0  0
   11.3368   -3.7341    0.8989 H   0  0  0  0  0
   11.1484   -6.2378    1.4112 H   0  0  0  0  0
   12.7519   -5.5470    1.1764 H   0  0  0  0  0
   13.1147   -6.8468    3.0462 H   0  0  0  0  0
   12.8867   -5.2595    3.7404 H   0  0  0  0  0
   11.1259   -7.6993    3.8467 H   0  0  0  0  0
   11.6580   -6.6474    5.1347 H   0  0  0  0  0
    9.2897   -6.4033    3.2990 H   0  0  0  0  0
    9.4064   -6.2114    5.0378 H   0  0  0  0  0
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   10.7708   -3.9950    4.4989 H   0  0  0  0  0
    3.6739    1.5899    1.5347 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL367989

>  <PubChem CID>
10626522

>  <Formula>
C30H41N5O5

>  <Molecular Weight>
551.688000

>  <IUPAC Name>
2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-propyl-1,3-oxazole-4-carboxylic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC1=C(N=C(O1)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC(C)C)NC(=O)N4CCCCCC4)C(=O)O

>  <Isomeric SMILES>
CCCC1=C(N=C(O1)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC(C)C)NC(=O)N4CCCCCC4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H41N5O5/c1-4-11-25-26(29(37)38)34-28(40-25)24(17-20-18-31-22-13-8-7-12-21(20)22)32-27(36)23(16-19(2)3)33-30(39)35-14-9-5-6-10-15-35/h7-8,12-13,18-19,23-24,31H,4-6,9-11,14-17H2,1-3H3,(H,32,36)(H,33,39)(H,37,38)/t23-,24+/m0/s1

>  <InChI Key>
FANQEOMAOLAPAO-BJKOFHAPSA-N

