
 CHEMBL3981960

 82 85  0  0  0  0  0  0  0  0999 V2000
    0.7360    1.2018   -1.9528 C   0  0  0  0  0
    1.0631    2.2554   -3.0035 C   0  0  0  0  0
    2.1163    3.3084   -2.5817 C   0  0  0  0  0
    1.5635    4.1701   -1.4336 C   0  0  0  0  0
    3.4902    2.6904   -2.2083 C   0  0  0  0  0
    4.5339    3.7555   -1.7725 C   0  0  0  0  0
    4.5908    4.8917   -2.2391 O   0  0  0  0  0
    5.4593    3.2757   -0.8646 N   0  0  0  0  0
    6.5699    4.0700   -0.3187 C   0  0  0  0  0
    6.1433    5.4656    0.1658 C   0  0  0  0  0
    7.1654    5.8590    1.2283 C   0  0  0  0  0
    7.7752    4.5579    1.7386 C   0  0  0  0  0
    7.0582    3.4351    0.9942 C   0  0  0  0  0
    7.7227    4.1403   -1.3657 C   0  0  0  0  0
    8.8477    3.6798   -1.1717 O   0  0  0  0  0
    7.3965    4.7538   -2.5492 N   0  0  0  0  0
    8.3559    5.0089   -3.6253 C   0  0  0  0  0
    8.5741    3.7311   -4.4764 C   0  0  0  0  0
    8.3339    3.6819   -5.6809 O   0  0  0  0  0
    9.1299    2.6782   -3.7786 N   0  0  0  0  0
    9.4572    1.4079   -4.3790 C   0  0  0  0  0
    8.3350    0.4581   -4.1047 C   0  0  0  0  0
    7.5864   -0.1025   -5.0704 C   0  0  0  0  0
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    5.4605   -2.9527   -3.8387 C   0  0  0  0  0
    4.2018   -2.6142   -4.3241 C   0  0  0  0  0
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    4.2052    2.5021   -4.5743 C   0  0  0  0  0
    4.1343    1.8570   -3.2486 N   0  0  0  0  0
    7.8899    6.1732   -4.5196 C   0  0  0  0  0
    7.8485    7.5069   -3.8018 C   0  0  0  0  0
    8.9852    8.3288   -3.7643 C   0  0  0  0  0
    8.9398    9.5512   -3.0972 C   0  0  0  0  0
    7.7772    9.9629   -2.4584 C   0  0  0  0  0
    6.6430    9.1600   -2.4812 C   0  0  0  0  0
    6.6767    7.9359   -3.1546 C   0  0  0  0  0
    7.7390   11.1380   -1.8152 F   0  0  0  0  0
   10.0311   10.3289   -3.0779 F   0  0  0  0  0
   -0.0579    0.5442   -2.3221 H   0  0  0  0  0
    0.3825    1.6527   -1.0216 H   0  0  0  0  0
    1.6033    0.5741   -1.7290 H   0  0  0  0  0
    0.1347    2.7754   -3.2720 H   0  0  0  0  0
    1.3889    1.7419   -3.9144 H   0  0  0  0  0
    2.2505    3.9892   -3.4329 H   0  0  0  0  0
    1.4981    3.6068   -0.4978 H   0  0  0  0  0
    0.5646    4.5470   -1.6786 H   0  0  0  0  0
    2.1956    5.0443   -1.2500 H   0  0  0  0  0
    3.3429    2.0446   -1.3321 H   0  0  0  0  0
    5.5941    2.2688   -0.8995 H   0  0  0  0  0
    5.1470    5.4230    0.6255 H   0  0  0  0  0
    6.1037    6.2201   -0.6248 H   0  0  0  0  0
    7.9459    6.4938    0.7932 H   0  0  0  0  0
    6.6938    6.4299    2.0351 H   0  0  0  0  0
    8.8490    4.5409    1.5191 H   0  0  0  0  0
    7.6641    4.4538    2.8226 H   0  0  0  0  0
    7.7099    2.5675    0.8463 H   0  0  0  0  0
    6.2040    3.0959    1.5956 H   0  0  0  0  0
    6.4128    4.9713   -2.7100 H   0  0  0  0  0
    9.3229    5.2591   -3.1691 H   0  0  0  0  0
    9.2613    2.7934   -2.7736 H   0  0  0  0  0
   10.3758    1.0444   -3.9093 H   0  0  0  0  0
    9.6394    1.5346   -5.4510 H   0  0  0  0  0
    8.1000    0.2731   -3.0595 H   0  0  0  0  0
    7.7663    0.1119   -6.1214 H   0  0  0  0  0
    7.5310   -2.4072   -3.7156 H   0  0  0  0  0
    5.6045   -3.8871   -3.3022 H   0  0  0  0  0
    3.3583   -3.2818   -4.1699 H   0  0  0  0  0
    3.0499   -1.1702   -5.4246 H   0  0  0  0  0
    5.3367    2.4574   -6.3933 H   0  0  0  0  0
    6.1996    1.8264   -5.0192 H   0  0  0  0  0
    3.2218    2.4766   -5.0539 H   0  0  0  0  0
    4.5090    3.5491   -4.4727 H   0  0  0  0  0
    3.6324    0.9741   -3.3559 H   0  0  0  0  0
    6.8957    5.9599   -4.9354 H   0  0  0  0  0
    8.5556    6.2708   -5.3877 H   0  0  0  0  0
    9.9090    8.0349   -4.2549 H   0  0  0  0  0
    5.7395    9.4904   -1.9781 H   0  0  0  0  0
    5.7798    7.3175   -3.1676 H   0  0  0  0  0
  1  2  1  0  0  0
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  5  6  1  0  0  0
  5 33  1  0  0  0
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  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 53  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
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 40 82  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3981960

>  <PubChem CID>
134157625

>  <Formula>
C32H40F2N4O4

>  <Molecular Weight>
582.693000

>  <IUPAC Name>
(2Z)-13-butan-2-yl-7-[(3,4-difluorophenyl)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>
4.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

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

>  <Isomeric SMILES>
CCC(C)C1C(=O)NC2(CCCC2)C(=O)NC(C(=O)NC/C=C\C3=CC=CC=C3OCCN1)CC4=CC(=C(C=C4)F)F

>  <InChI Std. ID>
InChI=1S/C32H40F2N4O4/c1-3-21(2)28-30(40)38-32(14-6-7-15-32)31(41)37-26(20-22-12-13-24(33)25(34)19-22)29(39)36-16-8-10-23-9-4-5-11-27(23)42-18-17-35-28/h4-5,8-13,19,21,26,28,35H,3,6-7,14-18,20H2,1-2H3,(H,36,39)(H,37,41)(H,38,40)/b10-8-

>  <InChI Key>
AGBRJUKCZYBIJH-NTMALXAHSA-N

