
 CHEMBL3961160

 78 81  0  0  0  0  0  0  0  0999 V2000
    1.5129   -0.3967    0.5006 C   0  0  0  0  0
    2.8687    0.3072    0.3938 C   0  0  0  0  0
    3.9804   -0.5282    1.0827 C   0  0  0  0  0
    4.6432   -0.1413    2.0415 O   0  0  0  0  0
    4.1660   -1.7760    0.5159 N   0  0  0  0  0
    5.2196   -2.6833    0.9813 C   0  0  0  0  0
    6.4910   -2.3093    0.1998 C   0  0  0  0  0
    6.7708   -2.8233   -0.8817 O   0  0  0  0  0
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    8.2520   -0.6303   -0.0320 C   0  0  0  0  0
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    8.6684    1.2825    1.5973 C   0  0  0  0  0
    9.6521    2.3941    1.8966 C   0  0  0  0  0
    9.3105    3.7353    1.6739 C   0  0  0  0  0
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   11.4840    4.4727    2.4210 C   0  0  0  0  0
   11.8427    3.1467    2.7015 C   0  0  0  0  0
   10.9179    2.1174    2.4396 C   0  0  0  0  0
   13.2006    2.8114    3.2700 C   0  0  0  0  0
   13.1184    2.2001    4.4845 F   0  0  0  0  0
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    3.1258    4.9387   -0.3342 C   0  0  0  0  0
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    4.8685   -4.1519    0.6901 C   0  0  0  0  0
    3.6937   -4.6616    1.4936 C   0  0  0  0  0
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    3.8887   -5.1919    2.7779 C   0  0  0  0  0
    0.4845   -6.0660    3.6784 F   0  0  0  0  0
    1.5034   -1.3142   -0.0988 H   0  0  0  0  0
    0.7051    0.2469    0.1369 H   0  0  0  0  0
    1.2848   -0.6940    1.5294 H   0  0  0  0  0
    3.1220    0.3303   -0.6742 H   0  0  0  0  0
    3.8688   -1.8962   -0.4459 H   0  0  0  0  0
    5.3925   -2.5324    2.0534 H   0  0  0  0  0
    6.6895   -0.6822    1.4086 H   0  0  0  0  0
    7.7626    0.0464   -0.7422 H   0  0  0  0  0
    8.7692   -1.3971   -0.6201 H   0  0  0  0  0
   10.0536    0.4938    0.1258 H   0  0  0  0  0
    9.7740   -0.5741    1.5005 H   0  0  0  0  0
    8.2567    0.9178    2.5466 H   0  0  0  0  0
    7.8218    1.6787    1.0260 H   0  0  0  0  0
    9.9508    5.7946    1.6848 H   0  0  0  0  0
   12.1865    5.2852    2.6005 H   0  0  0  0  0
   11.2009    1.0876    2.6570 H   0  0  0  0  0
    7.2577    5.7278    2.0381 H   0  0  0  0  0
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    5.2441    4.4381    2.9238 H   0  0  0  0  0
    5.8515    2.9930    2.0823 H   0  0  0  0  0
    5.7022    4.1789    0.0241 H   0  0  0  0  0
    3.2886    4.2264    1.6764 H   0  0  0  0  0
    1.5757    1.2216    2.4981 H   0  0  0  0  0
    1.7135    2.9366    2.1272 H   0  0  0  0  0
    3.0785    2.0897    2.9074 H   0  0  0  0  0
    3.3777    4.6252   -1.3429 H   0  0  0  0  0
    1.2677    5.3647    0.8588 H   0  0  0  0  0
    1.0710    5.5734   -0.9375 H   0  0  0  0  0
    3.0993    7.0732   -0.9737 H   0  0  0  0  0
    3.3035    6.8479    0.8186 H   0  0  0  0  0
    5.7386   -4.7895    0.8977 H   0  0  0  0  0
    4.6538   -4.2943   -0.3782 H   0  0  0  0  0
    2.2213   -4.2053   -0.0317 H   0  0  0  0  0
    0.3048   -5.0474    1.2987 H   0  0  0  0  0
    2.9453   -6.0877    4.5047 H   0  0  0  0  0
    4.8863   -5.2472    3.2080 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
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  2  3  1  0  0  0
  2 30  1  0  0  0
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  3  4  2  0  0  0
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  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3961160

>  <PubChem CID>
117812381

>  <Formula>
C30H36F4N4O4

>  <Molecular Weight>
592.636000

>  <IUPAC Name>
(7R,10R,13S)-13-cyclopropyl-7-[(4-fluorophenyl)methyl]-10,11-dimethyl-21-(trifluoromethyl)-17-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-6,9,12-trione

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NCCCC2=C(C=CC(=C2)C(F)(F)F)OCCNC(C(=O)N1C)C3CC3)CC4=CC=C(C=C4)F

>  <Isomeric SMILES>
C[C@@H]1C(=O)N[C@@H](C(=O)NCCCC2=C(C=CC(=C2)C(F)(F)F)OCCN[C@H](C(=O)N1C)C3CC3)CC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C30H36F4N4O4/c1-18-27(39)37-24(16-19-5-10-23(31)11-6-19)28(40)36-13-3-4-21-17-22(30(32,33)34)9-12-25(21)42-15-14-35-26(20-7-8-20)29(41)38(18)2/h5-6,9-12,17-18,20,24,26,35H,3-4,7-8,13-16H2,1-2H3,(H,36,40)(H,37,39)/t18-,24-,26+/m1/s1

>  <InChI Key>
AWOSXADKXZMNNO-UFKXBGGNSA-N

