
 CHEMBL1813269

 86 90  0  0  0  0  0  0  0  0999 V2000
    4.7072    0.2088   -4.2005 C   0  0  0  0  0
    4.4230    0.2973   -2.7089 C   0  0  0  0  0
    5.0038    1.5740   -2.0970 C   0  0  0  0  0
    4.7749    1.6202   -0.5846 C   0  0  0  0  0
    5.1039    2.9044    0.0582 N   0  0  0  0  0
    4.0502    3.8274    0.1420 C   0  0  0  0  0
    2.9498    3.6363   -0.3744 O   0  0  0  0  0
    4.2391    4.9366    1.1830 C   0  0  0  0  0
    5.6133    5.3571    1.3714 N   0  0  0  0  0
    6.6158    4.4295    1.3830 C   0  0  0  0  0
    7.5783    4.6439    2.1153 O   0  0  0  0  0
    6.5418    3.3534    0.2444 C   0  0  0  0  0
    7.0735    4.0746   -1.0157 C   0  0  0  0  0
    8.5701    4.3827   -0.8935 C   0  0  0  0  0
    9.3967    3.2103   -0.5879 N   0  0  0  0  0
    8.9494    2.5001    0.6059 C   0  0  0  0  0
    7.4613    2.1586    0.5876 C   0  0  0  0  0
    9.6282    2.3249   -1.7348 C   0  0  0  0  0
   10.4468    3.0100   -2.8074 C   0  0  0  0  0
   11.6288    3.6835   -2.4561 C   0  0  0  0  0
   12.3660    4.3646   -3.4171 C   0  0  0  0  0
   11.9543    4.3332   -4.7505 C   0  0  0  0  0
   10.7770    3.6800   -5.1134 C   0  0  0  0  0
   10.0270    3.0116   -4.1444 C   0  0  0  0  0
   12.6728    4.9520   -5.7496 O   0  0  0  0  0
   14.0291    4.7071   -5.7594 C   0  0  0  0  0
   14.8728    5.7904   -5.9867 C   0  0  0  0  0
   16.2556    5.5983   -5.9800 C   0  0  0  0  0
   16.7979    4.3264   -5.7683 C   0  0  0  0  0
   15.9453    3.2411   -5.5618 C   0  0  0  0  0
   14.5625    3.4282   -5.5724 C   0  0  0  0  0
   18.1651    4.2742   -5.7736 O   0  0  0  0  0
   18.7445    2.9766   -5.8455 C   0  0  0  0  0
    3.4995    4.6038    2.5151 C   0  0  0  0  0
    3.7236    3.2258    3.2225 C   0  0  0  0  0
    5.1057    2.8872    3.8055 C   0  0  0  0  0
    5.4693    3.6035    5.1000 C   0  0  0  0  0
    4.4089    3.3803    6.1683 C   0  0  0  0  0
    3.0047    3.6968    5.6651 C   0  0  0  0  0
    2.6812    2.9947    4.3443 C   0  0  0  0  0
    3.6665    5.7050    3.4152 O   0  0  0  0  0
    4.2960   -0.7194   -4.6101 H   0  0  0  0  0
    5.7844    0.2167   -4.3967 H   0  0  0  0  0
    4.2536    1.0476   -4.7382 H   0  0  0  0  0
    4.8523   -0.5801   -2.2113 H   0  0  0  0  0
    3.3392    0.2651   -2.5473 H   0  0  0  0  0
    4.5535    2.4518   -2.5764 H   0  0  0  0  0
    6.0766    1.6002   -2.3103 H   0  0  0  0  0
    5.3166    0.8168   -0.0776 H   0  0  0  0  0
    3.7165    1.4063   -0.3889 H   0  0  0  0  0
    3.7638    5.8336    0.7614 H   0  0  0  0  0
    5.7665    6.1387    1.9962 H   0  0  0  0  0
    6.5319    5.0127   -1.1902 H   0  0  0  0  0
    6.9129    3.4756   -1.9141 H   0  0  0  0  0
    8.9050    4.8805   -1.8108 H   0  0  0  0  0
    8.7372    5.1336   -0.1119 H   0  0  0  0  0
    9.5254    1.5754    0.7414 H   0  0  0  0  0
    9.2012    3.0960    1.4880 H   0  0  0  0  0
    7.3369    1.3610   -0.1535 H   0  0  0  0  0
    7.1765    1.7268    1.5544 H   0  0  0  0  0
    8.6847    1.9475   -2.1463 H   0  0  0  0  0
   10.2071    1.4440   -1.4232 H   0  0  0  0  0
   11.9564    3.7042   -1.4181 H   0  0  0  0  0
   13.2601    4.9053   -3.1204 H   0  0  0  0  0
   10.4527    3.6817   -6.1502 H   0  0  0  0  0
    9.1113    2.5042   -4.4371 H   0  0  0  0  0
   14.4596    6.7815   -6.1493 H   0  0  0  0  0
   16.9172    6.4458   -6.1409 H   0  0  0  0  0
   16.3207    2.2413   -5.3767 H   0  0  0  0  0
   13.9091    2.5748   -5.4132 H   0  0  0  0  0
   19.8271    3.0984   -5.9343 H   0  0  0  0  0
   18.3947    2.4376   -6.7323 H   0  0  0  0  0
   18.5497    2.4040   -4.9335 H   0  0  0  0  0
    2.4327    4.6175    2.2524 H   0  0  0  0  0
    3.5175    2.4645    2.4576 H   0  0  0  0  0
    5.8944    3.0212    3.0788 H   0  0  0  0  0
    5.1199    1.8082    4.0165 H   0  0  0  0  0
    6.4325    3.2242    5.4640 H   0  0  0  0  0
    5.6192    4.6728    4.9326 H   0  0  0  0  0
    4.4473    2.3336    6.4947 H   0  0  0  0  0
    4.6366    3.9925    7.0480 H   0  0  0  0  0
    2.2768    3.3861    6.4239 H   0  0  0  0  0
    2.8887    4.7797    5.5579 H   0  0  0  0  0
    2.6270    1.9149    4.5402 H   0  0  0  0  0
    1.6817    3.2898    4.0053 H   0  0  0  0  0
    4.5996    5.7413    3.6766 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5  6  1  0  0  0
  5 12  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 51  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
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 15 16  1  0  0  0
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 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 36 37  1  0  0  0
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 37 38  1  0  0  0
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 38 39  1  0  0  0
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 41 86  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1813269

>  <PubChem CID>
23577378

>  <Formula>
C33H45N3O5

>  <Molecular Weight>
563.739000

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

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C33H45N3O5/c1-3-4-20-36-31(38)29(30(37)25-8-6-5-7-9-25)34-32(39)33(36)18-21-35(22-19-33)23-24-10-12-27(13-11-24)41-28-16-14-26(40-2)15-17-28/h10-17,25,29-30,37H,3-9,18-23H2,1-2H3,(H,34,39)/t29-,30-/m1/s1

>  <InChI Key>
AIYYPFTXCWEQTC-LOYHVIPDSA-N

