
 CHEMBL3890889

 82 85  0  0  0  0  0  0  0  0999 V2000
    1.0316    0.7711   -1.8475 C   0  0  0  0  0
    1.1743    1.9468   -2.8061 C   0  0  0  0  0
    2.1549    3.0574   -2.3561 C   0  0  0  0  0
    1.6139    3.7515   -1.0940 C   0  0  0  0  0
    3.6032    2.5485   -2.1291 C   0  0  0  0  0
    4.5679    3.6757   -1.6655 C   0  0  0  0  0
    4.5606    4.8186   -2.1145 O   0  0  0  0  0
    5.4750    3.2532   -0.7138 N   0  0  0  0  0
    6.4938    4.1139   -0.1064 C   0  0  0  0  0
    5.9875    5.5075    0.3020 C   0  0  0  0  0
    6.8928    5.9547    1.4480 C   0  0  0  0  0
    7.5225    4.6892    2.0191 C   0  0  0  0  0
    6.8855    3.5292    1.2626 C   0  0  0  0  0
    7.7284    4.1837   -1.0498 C   0  0  0  0  0
    8.7871    3.6015   -0.8137 O   0  0  0  0  0
    7.5497    4.8771   -2.2221 N   0  0  0  0  0
    8.6533    5.1738   -3.1467 C   0  0  0  0  0
    9.0448    4.0302   -4.1221 C   0  0  0  0  0
    9.6094    4.2394   -5.1946 O   0  0  0  0  0
    8.8867    2.7593   -3.6172 N   0  0  0  0  0
    9.3169    1.5797   -4.3263 C   0  0  0  0  0
    8.2358    0.5616   -4.1565 C   0  0  0  0  0
    7.4990    0.0883   -5.1737 C   0  0  0  0  0
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    4.1710    2.5820   -4.5411 C   0  0  0  0  0
    4.2465    1.8518   -3.2625 N   0  0  0  0  0
    8.4334    6.5089   -3.8876 C   0  0  0  0  0
    7.1890    6.5761   -4.7473 C   0  0  0  0  0
    7.2217    6.1644   -6.0864 C   0  0  0  0  0
    6.0679    6.2172   -6.8619 C   0  0  0  0  0
    4.8696    6.6785   -6.3331 C   0  0  0  0  0
    4.8244    7.0972   -5.0059 C   0  0  0  0  0
    5.9783    7.0503   -4.2188 C   0  0  0  0  0
    6.1120    5.8147   -8.1389 F   0  0  0  0  0
    0.2873    0.0667   -2.2336 H   0  0  0  0  0
    0.6973    1.0933   -0.8575 H   0  0  0  0  0
    1.9722    0.2241   -1.7373 H   0  0  0  0  0
    0.1826    2.3925   -2.9555 H   0  0  0  0  0
    1.4734    1.5561   -3.7845 H   0  0  0  0  0
    2.1632    3.8215   -3.1449 H   0  0  0  0  0
    1.6841    3.1043   -0.2139 H   0  0  0  0  0
    0.5649    4.0376   -1.2256 H   0  0  0  0  0
    2.1703    4.6687   -0.8758 H   0  0  0  0  0
    3.5705    1.8258   -1.3029 H   0  0  0  0  0
    5.6694    2.2573   -0.7231 H   0  0  0  0  0
    4.9537    5.4475    0.6670 H   0  0  0  0  0
    6.0030    6.2443   -0.5073 H   0  0  0  0  0
    7.6744    6.6301    1.0817 H   0  0  0  0  0
    6.3214    6.4993    2.2069 H   0  0  0  0  0
    8.6057    4.7059    1.8524 H   0  0  0  0  0
    7.3603    4.6030    3.0983 H   0  0  0  0  0
    7.5590    2.6683    1.1991 H   0  0  0  0  0
    5.9903    3.1958    1.8051 H   0  0  0  0  0
    6.5897    5.0396   -2.5296 H   0  0  0  0  0
    9.5476    5.3069   -2.5216 H   0  0  0  0  0
    8.7551    2.6875   -2.6132 H   0  0  0  0  0
   10.2487    1.2298   -3.8717 H   0  0  0  0  0
    9.5075    1.8058   -5.3808 H   0  0  0  0  0
    8.0059    0.2669   -3.1355 H   0  0  0  0  0
    7.6733    0.4080   -6.1992 H   0  0  0  0  0
    7.4541   -2.2810   -3.9407 H   0  0  0  0  0
    5.5427   -3.8006   -3.6219 H   0  0  0  0  0
    3.3025   -3.1853   -4.4987 H   0  0  0  0  0
    2.9868   -1.0278   -5.6698 H   0  0  0  0  0
    5.0906    2.6943   -6.4665 H   0  0  0  0  0
    6.1475    2.0450   -5.2547 H   0  0  0  0  0
    3.1491    2.5463   -4.9317 H   0  0  0  0  0
    4.4434    3.6321   -4.3963 H   0  0  0  0  0
    3.8156    0.9364   -3.3994 H   0  0  0  0  0
    9.3059    6.7436   -4.5118 H   0  0  0  0  0
    8.3827    7.3202   -3.1477 H   0  0  0  0  0
    8.1394    5.8008   -6.5420 H   0  0  0  0  0
    3.9834    6.7109   -6.9580 H   0  0  0  0  0
    3.8922    7.4578   -4.5784 H   0  0  0  0  0
    5.9188    7.3800   -3.1827 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3890889

>  <PubChem CID>
134137008

>  <Formula>
C32H41FN4O4

>  <Molecular Weight>
564.702000

>  <IUPAC Name>
(2Z,7S,13S)-13-[(2S)-butan-2-yl]-7-[(3-fluorophenyl)methyl]spiro[17-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),2,18,20-tetraene-10,1'-cyclopentane]-6,9,12-trione

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(C)C1C(=O)NC2(CCCC2)C(=O)NC(C(=O)NCC=CC3=CC=CC=C3OCCN1)CC4=CC(=CC=C4)F

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)NC2(CCCC2)C(=O)N[C@H](C(=O)NC/C=C\C3=CC=CC=C3OCCN1)CC4=CC(=CC=C4)F

>  <InChI Std. ID>
InChI=1S/C32H41FN4O4/c1-3-22(2)28-30(39)37-32(15-6-7-16-32)31(40)36-26(21-23-10-8-13-25(33)20-23)29(38)35-17-9-12-24-11-4-5-14-27(24)41-19-18-34-28/h4-5,8-14,20,22,26,28,34H,3,6-7,15-19,21H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)/b12-9-/t22-,26-,28-/m0/s1

>  <InChI Key>
BFZITGZIDCLGST-VOMUXUTNSA-N

