
 CHEMBL274876

 79 81  0  0  0  0  0  0  0  0999 V2000
    1.9332    0.9479    3.0994 C   0  0  0  0  0
    2.9062    0.6477    1.9538 C   0  0  0  0  0
    2.3899   -0.5392    1.1332 C   0  0  0  0  0
    3.1836    1.8655    1.0444 C   0  0  0  0  0
    3.8196    3.0225    1.8417 C   0  0  0  0  0
    3.1670    3.9732    2.2733 O   0  0  0  0  0
    5.1728    2.8936    2.0591 N   0  0  0  0  0
    5.9314    3.8948    2.8272 C   0  0  0  0  0
    6.3482    5.1066    1.9594 C   0  0  0  0  0
    7.4734    5.6005    2.0073 O   0  0  0  0  0
    5.3193    5.6729    1.2321 N   0  0  0  0  0
    5.4677    6.9431    0.5487 C   0  0  0  0  0
    5.2294    8.1173    1.4990 C   0  0  0  0  0
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    3.0814    9.2832    0.8324 C   0  0  0  0  0
    3.2874   10.6670    0.9719 C   0  0  0  0  0
    2.7230   11.5705    0.0707 C   0  0  0  0  0
    1.9537   11.1038   -0.9913 C   0  0  0  0  0
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    0.3148   -1.3282   -2.9338 C   0  0  0  0  0
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   -0.7459    0.8369   -2.7402 C   0  0  0  0  0
    2.8055   -1.5627   -3.2495 C   0  0  0  0  0
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    3.9577   -0.8422   -3.3447 F   0  0  0  0  0
    7.1822    3.2552    3.4691 C   0  0  0  0  0
    6.8521    2.1176    4.3416 N   0  0  0  0  0
    2.3106    1.7480    3.7437 H   0  0  0  0  0
    1.7989    0.0616    3.7294 H   0  0  0  0  0
    0.9460    1.2428    2.7300 H   0  0  0  0  0
    3.8570    0.3427    2.4111 H   0  0  0  0  0
    1.4137   -0.3259    0.6846 H   0  0  0  0  0
    2.2791   -1.4266    1.7654 H   0  0  0  0  0
    3.0877   -0.7888    0.3271 H   0  0  0  0  0
    3.9028    1.5644    0.2712 H   0  0  0  0  0
    5.6999    2.3344    1.3994 H   0  0  0  0  0
    5.2814    4.2846    3.6213 H   0  0  0  0  0
    4.3747    5.3324    1.4011 H   0  0  0  0  0
    4.7749    6.9530   -0.2969 H   0  0  0  0  0
    6.4862    7.0020    0.1489 H   0  0  0  0  0
    5.6725    9.0222    1.0663 H   0  0  0  0  0
    5.7595    7.9293    2.4413 H   0  0  0  0  0
    3.6629    8.7986    2.8121 H   0  0  0  0  0
    3.1984    7.3981    1.8878 H   0  0  0  0  0
    3.9008   11.0474    1.7866 H   0  0  0  0  0
    2.8963   12.6367    0.1918 H   0  0  0  0  0
    1.5299   11.8048   -1.7053 H   0  0  0  0  0
    1.1593    9.3763   -1.9902 H   0  0  0  0  0
    0.0759    7.5286   -0.9886 H   0  0  0  0  0
    0.3559    7.5560    0.7752 H   0  0  0  0  0
   -0.4107    5.3472    0.2598 H   0  0  0  0  0
    1.3359    5.2266    0.5849 H   0  0  0  0  0
    1.6718    5.3201   -1.8197 H   0  0  0  0  0
   -0.0736    3.1712   -0.7960 H   0  0  0  0  0
    1.2056    2.6177    0.9604 H   0  0  0  0  0
    1.4366    3.3009   -3.4805 H   0  0  0  0  0
   -0.3007    3.4084   -3.3010 H   0  0  0  0  0
    2.6130    1.1712   -3.1843 H   0  0  0  0  0
    0.2317   -2.4140   -2.9506 H   0  0  0  0  0
   -1.8020   -1.0397   -2.6550 H   0  0  0  0  0
   -1.6523    1.4240   -2.6066 H   0  0  0  0  0
    7.7277    3.9991    4.0604 H   0  0  0  0  0
    7.8623    2.9014    2.6843 H   0  0  0  0  0
    6.3140    1.4316    3.8155 H   0  0  0  0  0
    7.7141    1.6597    4.6359 H   0  0  0  0  0
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  5  6  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL274876

>  <PubChem CID>
44432973

>  <Formula>
C29H38F3N5O4

>  <Molecular Weight>
577.649000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
5

>  <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

>  <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

>  <InChI Std. ID>
InChI=1S/C29H38F3N5O4/c1-18(2)25-28(40)36-23(17-33)26(38)35-12-6-9-20-8-3-4-11-24(20)41-14-13-34-22(27(39)37-25)16-19-7-5-10-21(15-19)29(30,31)32/h3-5,7-8,10-11,15,18,22-23,25,34H,6,9,12-14,16-17,33H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)/t22-,23+,25-/m1/s1

>  <InChI Key>
DVDWIPVKYMAQFW-GIFXNVAJSA-N

