
 CHEMBL49950

 63 66  0  0  0  0  0  0  0  0999 V2000
    0.8130    2.4945   -0.3220 C   0  0  0  0  0
    2.0166    1.5620   -0.5280 C   0  0  0  0  0
    1.4465    0.1595   -0.8606 C   0  0  0  0  0
    2.4433   -0.9936   -1.0605 C   0  0  0  0  0
    3.3035   -1.2784    0.0846 N   0  0  0  0  0
    2.6886   -1.7077    1.2539 C   0  0  0  0  0
    1.5029   -2.0455    1.3078 O   0  0  0  0  0
    3.5508   -1.8535    2.4926 C   0  0  0  0  0
    4.9740   -1.3126    2.3654 C   0  0  0  0  0
    5.8487   -1.8407    3.5232 C   0  0  0  0  0
    6.8856   -0.7531    3.7461 C   0  0  0  0  0
    6.0670    0.5167    3.6174 C   0  0  0  0  0
    5.0619    0.2292    2.5021 C   0  0  0  0  0
    5.5265   -1.7878    1.0217 C   0  0  0  0  0
    4.6762   -1.3201   -0.1366 C   0  0  0  0  0
    5.2033   -1.0892   -1.2266 O   0  0  0  0  0
    3.0075    2.0478   -1.6298 C   0  0  0  0  0
    3.7848    3.2973   -1.3727 N   0  0  0  0  0
    4.8687    3.3580   -2.4099 C   0  0  0  0  0
    5.6011    4.7160   -2.5425 C   0  0  0  0  0
    4.6356    5.8094   -2.7141 N   0  0  0  0  0
    3.6925    5.8577   -1.5938 C   0  0  0  0  0
    2.9315    4.5136   -1.4574 C   0  0  0  0  0
    4.0304    5.8624   -3.9742 C   0  0  0  0  0
    4.6764    5.3407   -5.0318 N   0  0  0  0  0
    4.0608    5.3776   -6.2294 C   0  0  0  0  0
    2.8158    5.9136   -6.4261 C   0  0  0  0  0
    2.2285    6.4304   -5.3025 C   0  0  0  0  0
    2.8082    6.4160   -4.0874 N   0  0  0  0  0
    2.7234    1.5068    0.7150 O   0  0  0  0  0
    1.0530    3.3428    0.3230 H   0  0  0  0  0
    0.0004    1.9784    0.2038 H   0  0  0  0  0
    0.4104    2.8509   -1.2755 H   0  0  0  0  0
    0.8446    0.2348   -1.7763 H   0  0  0  0  0
    0.7511   -0.1301   -0.0635 H   0  0  0  0  0
    3.0312   -0.8143   -1.9658 H   0  0  0  0  0
    1.8677   -1.9073   -1.2618 H   0  0  0  0  0
    3.0300   -1.3598    3.3221 H   0  0  0  0  0
    3.5810   -2.9276    2.7178 H   0  0  0  0  0
    6.3141   -2.8073    3.3045 H   0  0  0  0  0
    5.2509   -1.9606    4.4361 H   0  0  0  0  0
    7.3702   -0.8360    4.7231 H   0  0  0  0  0
    7.6617   -0.7918    2.9735 H   0  0  0  0  0
    5.5300    0.7120    4.5535 H   0  0  0  0  0
    6.6875    1.3913    3.4005 H   0  0  0  0  0
    4.0989    0.6838    2.7541 H   0  0  0  0  0
    5.4097    0.6983    1.5742 H   0  0  0  0  0
    6.5459   -1.4145    0.8678 H   0  0  0  0  0
    5.5673   -2.8837    0.9766 H   0  0  0  0  0
    2.4857    2.1086   -2.5941 H   0  0  0  0  0
    3.7627    1.2593   -1.7291 H   0  0  0  0  0
    4.4518    3.0977   -3.3918 H   0  0  0  0  0
    5.6195    2.5947   -2.1694 H   0  0  0  0  0
    6.1751    4.9005   -1.6247 H   0  0  0  0  0
    6.3419    4.6833   -3.3505 H   0  0  0  0  0
    4.2588    6.0387   -0.6703 H   0  0  0  0  0
    2.9895    6.6964   -1.6711 H   0  0  0  0  0
    2.3567    4.6048   -0.5355 H   0  0  0  0  0
    2.2224    4.4184   -2.2884 H   0  0  0  0  0
    4.6232    4.9441   -7.0506 H   0  0  0  0  0
    2.3363    5.9316   -7.3934 H   0  0  0  0  0
    1.2433    6.8849   -5.3392 H   0  0  0  0  0
    3.3212    2.2826    0.7012 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 30  1  0  0  0
  2 17  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 15  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 14  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
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 13 46  1  0  0  0
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 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
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 20 55  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 62  1  0  0  0
 30 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL49950

>  <PubChem CID>
44292707

>  <Formula>
C22H33N5O3

>  <Molecular Weight>
415.538000

>  <IUPAC Name>
8-[3-hydroxy-3-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(CCN1C(=O)CC2(CCCC2)CC1=O)(CN3CCN(CC3)C4=NC=CC=N4)O

>  <Isomeric SMILES>
CC(CCN1C(=O)CC2(CCCC2)CC1=O)(CN3CCN(CC3)C4=NC=CC=N4)O

>  <InChI Std. ID>
InChI=1S/C22H33N5O3/c1-21(30,17-25-11-13-26(14-12-25)20-23-8-4-9-24-20)7-10-27-18(28)15-22(16-19(27)29)5-2-3-6-22/h4,8-9,30H,2-3,5-7,10-17H2,1H3

>  <InChI Key>
ABCBKLYRLDCXBW-UHFFFAOYSA-N

