
 CHEMBL396413

 84 86  0  0  0  0  0  0  0  0999 V2000
    0.7523    1.6673    2.8343 C   0  0  0  0  0
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    8.3636    1.2261    4.3498 N   0  0  0  0  0
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    4.8988    2.0385    1.1169 H   0  0  0  0  0
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    3.8706   11.0213    1.7120 H   0  0  0  0  0
    2.8295   12.6953    0.2305 H   0  0  0  0  0
    1.3285   11.9709   -1.6081 H   0  0  0  0  0
    0.8632    9.5702   -1.9505 H   0  0  0  0  0
   -0.1765    7.7385   -1.0657 H   0  0  0  0  0
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   -0.7226    5.4319   -0.2075 H   0  0  0  0  0
    0.9794    5.2565    0.2806 H   0  0  0  0  0
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    0.5126    2.9597    0.3944 H   0  0  0  0  0
    1.6960    3.9023   -3.8972 H   0  0  0  0  0
   -0.0236    4.1500   -4.0831 H   0  0  0  0  0
    2.6454    1.6389   -3.7855 H   0  0  0  0  0
    0.0876   -1.6204   -4.9684 H   0  0  0  0  0
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    7.2665    3.6225    3.4276 H   0  0  0  0  0
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    8.7436    2.0597    3.9184 H   0  0  0  0  0
    8.7922    1.0600    5.2533 H   0  0  0  0  0
    5.6200    0.0567    5.1740 H   0  0  0  0  0
    7.1245   -0.6671    5.1077 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL396413

>  <PubChem CID>
44432977

>  <Formula>
C30H40F3N7O4

>  <Molecular Weight>
619.690000

>  <IUPAC Name>
2-[[(7S,10R,13R)-6,9,12-trioxo-10-propan-2-yl-13-[[3-(trifluoromethyl)phenyl]methyl]-17-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-7-yl]methyl]guanidine

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)C1C(=O)NC(C(=O)NCCCC2=CC=CC=C2OCCNC(C(=O)N1)CC3=CC(=CC=C3)C(F)(F)F)CN=C(N)N

>  <Isomeric SMILES>
CC(C)[C@@H]1C(=O)N[C@H](C(=O)NCCCC2=CC=CC=C2OCCN[C@@H](C(=O)N1)CC3=CC(=CC=C3)C(F)(F)F)CN=C(N)N

>  <InChI Std. ID>
InChI=1S/C30H40F3N7O4/c1-18(2)25-28(43)39-23(17-38-29(34)35)26(41)37-12-6-9-20-8-3-4-11-24(20)44-14-13-36-22(27(42)40-25)16-19-7-5-10-21(15-19)30(31,32)33/h3-5,7-8,10-11,15,18,22-23,25,36H,6,9,12-14,16-17H2,1-2H3,(H,37,41)(H,39,43)(H,40,42)(H4,34,35,38)/t22-,23+,25-/m1/s1

>  <InChI Key>
FOPMEOGNSDLKOM-GIFXNVAJSA-N

