
 CHEMBL343062

 84 87  0  0  0  0  0  0  0  0999 V2000
    0.8210    2.2986   -1.1518 C   0  0  0  0  0
    2.1285    2.5646   -0.4014 C   0  0  0  0  0
    1.8794    2.5139    1.1066 C   0  0  0  0  0
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    9.5180   -0.1266    2.3193 C   0  0  0  0  0
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    0.9712    2.3757   -2.2338 H   0  0  0  0  0
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    0.4346    1.2970   -0.9334 H   0  0  0  0  0
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    4.5028    1.5674    0.8848 H   0  0  0  0  0
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    7.5652   -0.8385   -1.0720 H   0  0  0  0  0
    8.8618    0.3771    0.3317 H   0  0  0  0  0
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   13.2147    1.7432    1.6408 H   0  0  0  0  0
   12.4271    1.7090    0.0400 H   0  0  0  0  0
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   10.5727    5.1333    1.7811 H   0  0  0  0  0
    9.5972    2.8138    2.7107 H   0  0  0  0  0
    8.2572    4.5904    1.5837 H   0  0  0  0  0
    7.5748    3.7798   -1.1870 H   0  0  0  0  0
    5.3998    3.1486   -1.4624 H   0  0  0  0  0
    6.0008    5.6633   -1.2647 H   0  0  0  0  0
    7.1731    6.6193    1.3971 H   0  0  0  0  0
    5.5260    6.0138    1.1364 H   0  0  0  0  0
    6.0501    7.5082    0.3615 H   0  0  0  0  0
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    7.6176    7.4693   -1.6095 H   0  0  0  0  0
    8.3130    5.9427   -2.1689 H   0  0  0  0  0
    7.9401   -0.1579    3.7990 H   0  0  0  0  0
    8.5023    1.4414    3.5028 H   0  0  0  0  0
   11.2895    0.8509    5.5693 H   0  0  0  0  0
    5.9118   -2.7180   -1.5087 H   0  0  0  0  0
    5.9413   -3.1416    0.1871 H   0  0  0  0  0
    8.3221   -3.1700   -3.0071 H   0  0  0  0  0
   10.1796   -4.7898   -2.5649 H   0  0  0  0  0
   11.1885   -6.3676   -0.4690 H   0  0  0  0  0
   10.7255   -6.9593    1.9035 H   0  0  0  0  0
    8.7842   -5.9871    3.0838 H   0  0  0  0  0
    7.2805   -4.3981    1.9358 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL343062

>  <PubChem CID>
44357311

>  <Formula>
C30H40N6O7S

>  <Molecular Weight>
628.745000

>  <IUPAC Name>
2-[(3S,6S,9R,12S,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-17-thia-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CSCC2C(=O)NC(C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43

>  <Isomeric SMILES>
CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CSC[C@@H]2C(=O)N[C@H](C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C30H40N6O7S/c1-15(2)9-20-26(39)32-21(10-17-12-31-19-8-6-5-7-18(17)19)27(40)34-22(11-24(37)38)30(43)36-14-44-13-23(36)28(41)35-25(16(3)4)29(42)33-20/h5-8,12,15-16,20-23,25,31H,9-11,13-14H2,1-4H3,(H,32,39)(H,33,42)(H,34,40)(H,35,41)(H,37,38)/t20-,21+,22+,23-,25+/m1/s1

>  <InChI Key>
HCGFJTFHFRFAHG-JAWPICGBSA-N

