
 CHEMBL3588870

 78 82  0  0  0  0  0  0  0  0999 V2000
   -2.1936    4.7354    0.1994 C   0  0  0  0  0
   -2.2596    5.7203    1.2249 O   0  0  0  0  0
   -1.0537    6.2101    1.6441 C   0  0  0  0  0
   -1.0805    7.5069    2.1535 C   0  0  0  0  0
    0.0943    8.1273    2.6043 C   0  0  0  0  0
    1.3261    7.4495    2.5376 C   0  0  0  0  0
    1.3268    6.1251    2.0639 C   0  0  0  0  0
    0.1490    5.5104    1.6239 C   0  0  0  0  0
    2.6302    8.1431    2.9617 C   0  0  0  0  0
    3.2616    7.4392    4.1844 C   0  0  0  0  0
    4.7022    7.9162    4.3624 C   0  0  0  0  0
    5.5810    7.5526    3.2365 N   0  0  0  0  0
    4.8418    7.2801    1.9959 C   0  0  0  0  0
    3.6376    8.1948    1.7802 C   0  0  0  0  0
    6.6519    8.5447    3.0237 C   0  0  0  0  0
    7.5616    8.6783    4.2567 C   0  0  0  0  0
    8.7388    9.6522    4.0393 C   0  0  0  0  0
    9.5631    9.9542    5.2940 C   0  0  0  0  0
    9.3148    9.3475    6.5392 C   0  0  0  0  0
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   11.0578   10.6556    7.5637 C   0  0  0  0  0
   11.3330   11.2640    6.3477 C   0  0  0  0  0
   10.5868   10.9189    5.2176 C   0  0  0  0  0
   11.7610   10.9966    8.6500 F   0  0  0  0  0
    9.6155    9.1657    2.8815 C   0  0  0  0  0
    9.7188    9.8055    1.8335 O   0  0  0  0  0
   10.2274    7.9471    3.0711 N   0  0  0  0  0
   11.0597    7.3868    2.0309 C   0  0  0  0  0
   11.5462    5.9923    2.3471 C   0  0  0  0  0
   12.8102    5.5848    1.8897 C   0  0  0  0  0
   13.2929    4.2895    2.1353 C   0  0  0  0  0
   12.4881    3.3904    2.8534 C   0  0  0  0  0
   11.2127    3.7639    3.3038 C   0  0  0  0  0
   10.7463    5.0604    3.0272 C   0  0  0  0  0
   10.3433    2.8027    4.0812 C   0  0  0  0  0
   10.0384    3.2727    5.3221 F   0  0  0  0  0
    9.1532    2.5614    3.4672 F   0  0  0  0  0
   10.9196    1.5839    4.2748 F   0  0  0  0  0
   14.6505    3.8527    1.6351 C   0  0  0  0  0
   15.4651    3.4361    2.6433 F   0  0  0  0  0
   14.5695    2.8103    0.7632 F   0  0  0  0  0
   15.3334    4.8341    0.9831 F   0  0  0  0  0
    2.4286    9.5400    3.3068 O   0  0  0  0  0
    1.2229    9.8112    4.0133 C   0  0  0  0  0
    0.0400    9.5448    3.1019 C   0  0  0  0  0
   -3.2062    4.5889   -0.1883 H   0  0  0  0  0
   -1.8479    3.7761    0.5975 H   0  0  0  0  0
   -1.5622    5.0663   -0.6333 H   0  0  0  0  0
   -2.0264    8.0439    2.1812 H   0  0  0  0  0
    2.2502    5.5525    2.0234 H   0  0  0  0  0
    0.2015    4.4834    1.2770 H   0  0  0  0  0
    3.2544    6.3470    4.0819 H   0  0  0  0  0
    2.7042    7.6617    5.1008 H   0  0  0  0  0
    5.1108    7.4713    5.2772 H   0  0  0  0  0
    4.6851    9.0033    4.5174 H   0  0  0  0  0
    4.5056    6.2365    2.0270 H   0  0  0  0  0
    5.5042    7.3297    1.1221 H   0  0  0  0  0
    4.0031    9.2201    1.6322 H   0  0  0  0  0
    3.1547    7.9232    0.8332 H   0  0  0  0  0
    6.2307    9.5237    2.7619 H   0  0  0  0  0
    7.2628    8.2179    2.1748 H   0  0  0  0  0
    7.9326    7.6839    4.5377 H   0  0  0  0  0
    6.9618    9.0479    5.0977 H   0  0  0  0  0
    8.3058   10.6143    3.7262 H   0  0  0  0  0
    8.5328    8.6041    6.6660 H   0  0  0  0  0
    9.8508    9.2429    8.6320 H   0  0  0  0  0
   12.1180   12.0112    6.2866 H   0  0  0  0  0
   10.8025   11.4202    4.2746 H   0  0  0  0  0
   10.3741    7.6407    4.0263 H   0  0  0  0  0
   11.9093    8.0670    1.9023 H   0  0  0  0  0
   10.4928    7.3718    1.0931 H   0  0  0  0  0
   13.4291    6.2874    1.3289 H   0  0  0  0  0
   12.8610    2.3847    3.0558 H   0  0  0  0  0
    9.7429    5.3403    3.3505 H   0  0  0  0  0
    1.2377   10.8678    4.3005 H   0  0  0  0  0
    1.1732    9.2240    4.9366 H   0  0  0  0  0
    0.0772   10.2112    2.2317 H   0  0  0  0  0
   -0.8915    9.7310    3.6473 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3588870

>  <PubChem CID>
122181152

>  <Formula>
C33H33F7N2O3

>  <Molecular Weight>
638.627000

>  <IUPAC Name>
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
COC1=CC2=C(C=C1)C3(CCN(CC3)CCC(C4=CC=C(C=C4)F)C(=O)NCC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)OCC2

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)C3(CCN(CC3)CCC(C4=CC=C(C=C4)F)C(=O)NCC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)OCC2

>  <InChI Std. ID>
InChI=1S/C33H33F7N2O3/c1-44-27-6-7-29-23(18-27)9-15-45-31(29)10-13-42(14-11-31)12-8-28(22-2-4-26(34)5-3-22)30(43)41-20-21-16-24(32(35,36)37)19-25(17-21)33(38,39)40/h2-7,16-19,28H,8-15,20H2,1H3,(H,41,43)

>  <InChI Key>
ADRICAJEEHMWMJ-UHFFFAOYSA-N

