
 CHEMBL536754

 84 87  0  0  0  0  0  0  0  0999 V2000
    4.0774    1.5499    0.5056 C   0  0  0  0  0
    4.4643    3.0206    0.6306 C   0  0  0  0  0
    5.9530    3.2316    0.3362 C   0  0  0  0  0
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    5.3124    5.7338    2.2895 C   0  0  0  0  0
    4.2977    5.7028    1.6070 O   0  0  0  0  0
    5.1880    6.3423    3.6641 C   0  0  0  0  0
    6.4303    6.4347    4.3802 N   0  0  0  0  0
    7.6280    6.0407    3.8967 C   0  0  0  0  0
    8.5992    6.1877    4.6193 O   0  0  0  0  0
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    8.7275    6.3977    1.6612 C   0  0  0  0  0
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   10.7992    5.0857    2.2234 N   0  0  0  0  0
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    4.3102    3.2812    7.6410 C   0  0  0  0  0
    3.0068    3.7373    6.9687 C   0  0  0  0  0
    3.0549    3.4413    5.4572 C   0  0  0  0  0
    3.9754    6.3181    5.7497 O   0  0  0  0  0
    1.5078   -0.5678    2.6504 Cl  0  0  0  0  0
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    4.6665    0.9352    1.2206 H   0  0  0  0  0
    4.2574    1.1846   -0.5270 H   0  0  0  0  0
    4.2335    3.3160    1.6604 H   0  0  0  0  0
    3.8501    3.6227   -0.0731 H   0  0  0  0  0
    6.1295    2.8714   -0.7019 H   0  0  0  0  0
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    5.9482    5.3574   -0.3056 H   0  0  0  0  0
    7.5035    4.5963   -0.0038 H   0  0  0  0  0
    4.8313    7.3864    3.5162 H   0  0  0  0  0
    6.4067    6.8605    5.3209 H   0  0  0  0  0
    8.2972    7.4227    1.6539 H   0  0  0  0  0
    8.8098    6.0909    0.6048 H   0  0  0  0  0
   10.7681    7.1333    1.5528 H   0  0  0  0  0
   10.2432    6.8906    3.1859 H   0  0  0  0  0
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    7.9513    3.3660    3.2441 H   0  0  0  0  0
    8.5649    3.5686    1.5945 H   0  0  0  0  0
   10.2573    4.2631    0.3209 H   0  0  0  0  0
   11.7503    3.5883    1.0415 H   0  0  0  0  0
   10.6053    5.6668   -1.5151 H   0  0  0  0  0
   11.9051    7.3582   -2.7292 H   0  0  0  0  0
   14.9089    7.2713    0.3632 H   0  0  0  0  0
   13.6093    5.5750    1.5745 H   0  0  0  0  0
   16.2761    6.8277   -1.5536 H   0  0  0  0  0
   18.6166    7.6102   -1.5093 H   0  0  0  0  0
   19.1392   10.0086   -1.8574 H   0  0  0  0  0
   17.3087   11.6322   -2.2522 H   0  0  0  0  0
   14.9587   10.8651   -2.3011 H   0  0  0  0  0
    3.1457    5.7209    3.9609 H   0  0  0  0  0
    4.3243    3.6530    3.7480 H   0  0  0  0  0
    6.4700    4.0257    5.0211 H   0  0  0  0  0
    5.6375    2.5152    5.3899 H   0  0  0  0  0
    6.4565    3.5610    7.4673 H   0  0  0  0  0
    5.5070    5.0444    7.1499 H   0  0  0  0  0
    4.4043    2.1775    7.5347 H   0  0  0  0  0
    4.2819    3.5207    8.7251 H   0  0  0  0  0
    2.1496    3.1970    7.4241 H   0  0  0  0  0
    2.8443    4.8143    7.1604 H   0  0  0  0  0
    3.1300    2.3370    5.3398 H   0  0  0  0  0
    2.1101    3.7590    4.9655 H   0  0  0  0  0
    3.2143    6.9503    5.6640 H   0  0  0  0  0
    2.5464   -0.0396    3.3814 H   0  0  0  0  0
  1  2  1  0  0  0
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  3  4  1  0  0  0
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  5 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL536754

>  <PubChem CID>
23577403

>  <Formula>
C32H44ClN3O4

>  <Molecular Weight>
570.171000

>  <IUPAC Name>
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=CC=C4)C(C5CCCCC5)O.Cl

>  <Isomeric SMILES>
CCCCN1C(=O)[C@H](NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=CC=C4)[C@@H](C5CCCCC5)O.Cl

>  <InChI Std. ID>
InChI=1S/C32H43N3O4.ClH/c1-2-3-20-35-30(37)28(29(36)25-10-6-4-7-11-25)33-31(38)32(35)18-21-34(22-19-32)23-24-14-16-27(17-15-24)39-26-12-8-5-9-13-26;/h5,8-9,12-17,25,28-29,36H,2-4,6-7,10-11,18-23H2,1H3,(H,33,38);1H/t28-,29-;/m1./s1

>  <InChI Key>
AOOTYIRLUTVCBQ-PQQSRXGVSA-N

