
 CHEMBL3394753

 95 99  0  0  0  0  0  0  0  0999 V2000
   -3.7724   14.9171    1.2333 C   0  0  0  0  0
   -2.7629   15.3566    0.3341 O   0  0  0  0  0
   -1.9514   14.3972   -0.2158 C   0  0  0  0  0
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    0.1475   13.9347   -1.3434 C   0  0  0  0  0
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    0.8446   11.5808   -1.9381 C   0  0  0  0  0
    1.8828   11.1312   -0.8988 C   0  0  0  0  0
    2.9161   10.2986   -1.5374 N   0  0  0  0  0
    3.9042    9.8523   -0.5430 C   0  0  0  0  0
    4.9565    8.8621   -1.0923 C   0  0  0  0  0
    5.8238    9.4802   -2.2075 C   0  0  0  0  0
    6.6460    8.4965   -2.9024 N   0  0  0  0  0
    6.2391    7.9099   -4.1368 C   0  0  0  0  0
    7.2576    6.9159   -4.4448 N   0  0  0  0  0
    8.3909    6.9808   -3.4556 C   0  0  0  0  0
    7.8109    7.9685   -2.4107 C   0  0  0  0  0
    8.2811    8.2578   -1.3182 O   0  0  0  0  0
    9.6217    7.6943   -4.0486 C   0  0  0  0  0
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   11.1156    5.9737   -3.0142 N   0  0  0  0  0
   10.0130    5.0407   -2.8095 C   0  0  0  0  0
    8.6176    5.6582   -2.6938 C   0  0  0  0  0
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   12.5343    6.9137    0.4439 C   0  0  0  0  0
    7.2642    6.2961   -5.6822 C   0  0  0  0  0
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    7.3022    4.4720   -9.4501 F   0  0  0  0  0
    5.7704    8.4586    0.0198 O   0  0  0  0  0
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    0.3241   16.7416   -1.7420 C   0  0  0  0  0
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    1.3445   12.0487   -2.7971 H   0  0  0  0  0
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    2.3510   12.0081   -0.4344 H   0  0  0  0  0
    3.3761   10.8655   -2.2471 H   0  0  0  0  0
    3.3898    9.3598    0.2923 H   0  0  0  0  0
    4.4214   10.7205   -0.1115 H   0  0  0  0  0
    4.4538    7.9631   -1.4661 H   0  0  0  0  0
    6.5070   10.2181   -1.7630 H   0  0  0  0  0
    5.2194    9.9890   -2.9651 H   0  0  0  0  0
    5.2548    7.4509   -4.0082 H   0  0  0  0  0
    6.2009    8.7145   -4.8793 H   0  0  0  0  0
    9.3930    8.1250   -5.0318 H   0  0  0  0  0
    9.9014    8.5575   -3.4279 H   0  0  0  0  0
   10.7705    6.1785   -5.0692 H   0  0  0  0  0
   11.7305    7.4465   -4.3877 H   0  0  0  0  0
   10.1960    4.4006   -1.9387 H   0  0  0  0  0
   10.0213    4.3291   -3.6437 H   0  0  0  0  0
    7.8797    4.9064   -3.0042 H   0  0  0  0  0
    8.4281    5.7960   -1.6205 H   0  0  0  0  0
   10.6485    7.2965   -1.4246 H   0  0  0  0  0
   12.2385    7.5077   -2.1361 H   0  0  0  0  0
   11.3979    5.2408   -0.2954 H   0  0  0  0  0
   14.0998    5.7856   -1.6460 H   0  0  0  0  0
   13.0005    4.4868   -2.0511 H   0  0  0  0  0
   14.6476    3.4588   -0.8805 H   0  0  0  0  0
   14.8243    4.6853    0.3293 H   0  0  0  0  0
   12.1552    3.2033    0.2095 H   0  0  0  0  0
   13.5740    2.3038    0.6838 H   0  0  0  0  0
   12.5316    3.0464    2.6661 H   0  0  0  0  0
   14.0764    3.8578    2.5178 H   0  0  0  0  0
   11.3213    5.0981    1.9564 H   0  0  0  0  0
   12.2840    5.2775    3.4025 H   0  0  0  0  0
   13.0154    7.1685    2.4925 H   0  0  0  0  0
   14.1670    6.1702    1.6702 H   0  0  0  0  0
   11.6301    7.4840    0.6995 H   0  0  0  0  0
   13.2493    7.6525    0.0578 H   0  0  0  0  0
    5.5518    7.3608   -6.5225 H   0  0  0  0  0
    5.6099    6.2964   -8.7087 H   0  0  0  0  0
    8.9381    3.9085   -7.5091 H   0  0  0  0  0
    8.9121    4.9450   -5.3113 H   0  0  0  0  0
    6.6839    8.2999   -0.2981 H   0  0  0  0  0
    0.2184   17.8306   -1.7200 H   0  0  0  0  0
    0.0231   16.3974   -2.7371 H   0  0  0  0  0
    1.3743   16.5069   -1.5451 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3394753

>  <PubChem CID>
118726271

>  <Formula>
C35H51FN4O4

>  <Molecular Weight>
610.815000

>  <IUPAC Name>
8-(cyclooctylmethyl)-3-[(2S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CCNCC(CN2CN(C3(C2=O)CCN(CC3)CC4CCCCCCC4)C5=CC=C(C=C5)F)O)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CCNC[C@@H](CN2CN(C3(C2=O)CCN(CC3)CC4CCCCCCC4)C5=CC=C(C=C5)F)O)OC

>  <InChI Std. ID>
InChI=1S/C35H51FN4O4/c1-43-32-15-10-27(22-33(32)44-2)16-19-37-23-31(41)25-39-26-40(30-13-11-29(36)12-14-30)35(34(39)42)17-20-38(21-18-35)24-28-8-6-4-3-5-7-9-28/h10-15,22,28,31,37,41H,3-9,16-21,23-26H2,1-2H3/t31-/m0/s1

>  <InChI Key>
ABBBAYMZEUIFIL-HKBQPEDESA-N

