
 CHEMBL2048818

 68 71  0  0  0  0  0  0  0  0999 V2000
    6.1229    8.8079    6.1591 C   0  0  0  0  0
    6.2914    9.5374    4.8250 C   0  0  0  0  0
    7.7735    9.6117    4.4568 C   0  0  0  0  0
    5.4504    8.8713    3.7240 C   0  0  0  0  0
    5.9683    7.5845    3.3891 O   0  0  0  0  0
    6.4952    7.3555    2.1508 C   0  0  0  0  0
    6.8630    6.0273    1.9203 C   0  0  0  0  0
    7.4030    5.6279    0.6918 C   0  0  0  0  0
    7.5865    6.5579   -0.3415 C   0  0  0  0  0
    7.2370    7.8952   -0.0898 C   0  0  0  0  0
    6.7055    8.2927    1.1429 C   0  0  0  0  0
    8.0867    6.1892   -1.7238 C   0  0  0  0  0
    9.3065    6.9188   -2.1153 N   0  0  0  0  0
    9.7465    6.5079   -3.4600 C   0  0  0  0  0
   10.8990    5.6683   -2.8460 C   0  0  0  0  0
   10.5127    6.3374   -1.5009 C   0  0  0  0  0
   12.3123    6.0284   -3.3309 C   0  0  0  0  0
   12.5914    5.4043   -4.7014 C   0  0  0  0  0
   12.3040    3.9663   -4.7043 N   0  0  0  0  0
   10.9666    3.5995   -4.2510 C   0  0  0  0  0
   10.7074    4.1453   -2.8529 C   0  0  0  0  0
   13.0778    2.9912   -5.3263 C   0  0  0  0  0
   12.6946    1.8248   -5.4496 O   0  0  0  0  0
   14.4665    3.3770   -5.8375 C   0  0  0  0  0
   14.4277    4.1682   -7.0170 O   0  0  0  0  0
   14.5806    3.5149   -8.2053 C   0  0  0  0  0
   14.3461    2.1684   -8.4646 C   0  0  0  0  0
   14.5556    1.5764   -9.6680 N   0  0  0  0  0
   14.9913    2.3714  -10.6668 C   0  0  0  0  0
   15.2078    3.7317  -10.5237 C   0  0  0  0  0
   15.0015    4.3056   -9.2717 C   0  0  0  0  0
   15.2166    1.8448  -11.9223 O   0  0  0  0  0
   15.3369    0.4261  -11.9101 C   0  0  0  0  0
    7.8190    3.9588    0.5196 Cl  0  0  0  0  0
    6.6885    9.3123    6.9499 H   0  0  0  0  0
    6.4722    7.7720    6.1002 H   0  0  0  0  0
    5.0704    8.7949    6.4620 H   0  0  0  0  0
    5.9180   10.5608    4.9566 H   0  0  0  0  0
    7.9128   10.1229    3.4989 H   0  0  0  0  0
    8.2237    8.6158    4.3830 H   0  0  0  0  0
    8.3316   10.1696    5.2163 H   0  0  0  0  0
    5.3373    9.5466    2.8732 H   0  0  0  0  0
    4.4310    8.7115    4.0968 H   0  0  0  0  0
    6.7172    5.2964    2.7137 H   0  0  0  0  0
    7.3795    8.6443   -0.8683 H   0  0  0  0  0
    6.4782    9.3442    1.2646 H   0  0  0  0  0
    7.2827    6.4603   -2.4226 H   0  0  0  0  0
    8.1953    5.1087   -1.8319 H   0  0  0  0  0
    9.0169    5.9551   -4.0629 H   0  0  0  0  0
   10.0817    7.3597   -4.0653 H   0  0  0  0  0
   11.2173    7.1088   -1.1635 H   0  0  0  0  0
   10.3607    5.6555   -0.6567 H   0  0  0  0  0
   12.4470    7.1151   -3.3896 H   0  0  0  0  0
   13.0496    5.6533   -2.6093 H   0  0  0  0  0
   11.9513    5.8583   -5.4674 H   0  0  0  0  0
   13.6256    5.6098   -4.9831 H   0  0  0  0  0
   10.8312    2.5134   -4.2430 H   0  0  0  0  0
   10.2532    4.0109   -4.9749 H   0  0  0  0  0
    9.7026    3.8528   -2.5395 H   0  0  0  0  0
   11.4073    3.6856   -2.1434 H   0  0  0  0  0
   15.0781    2.4724   -5.9530 H   0  0  0  0  0
   14.9779    3.9513   -5.0568 H   0  0  0  0  0
   13.9639    1.4882   -7.7094 H   0  0  0  0  0
   15.5442    4.3265  -11.3645 H   0  0  0  0  0
   15.1823    5.3667   -9.1270 H   0  0  0  0  0
   15.5170    0.0993  -12.9389 H   0  0  0  0  0
   14.4177   -0.0593  -11.5665 H   0  0  0  0  0
   16.1956    0.1143  -11.3056 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 17  1  0  0  0
 15 21  1  0  0  0
 15 16  1  0  0  0
 16 51  1  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 59  1  0  0  0
 21 60  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 24 62  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 63  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 64  1  0  0  0
 31 65  1  0  0  0
 32 33  1  0  0  0
 33 66  1  0  0  0
 33 67  1  0  0  0
 33 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2048818

>  <PubChem CID>
70696688

>  <Formula>
C26H34ClN3O4

>  <Molecular Weight>
488.025000

>  <IUPAC Name>
1-[2-[[2-chloro-4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-(6-methoxypyridin-3-yl)oxyethanone

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)COC1=CC(=C(C=C1)CN2CC3(C2)CCN(CC3)C(=O)COC4=CN=C(C=C4)OC)Cl

>  <Isomeric SMILES>
CC(C)COC1=CC(=C(C=C1)CN2CC3(C2)CCN(CC3)C(=O)COC4=CN=C(C=C4)OC)Cl

>  <InChI Std. ID>
InChI=1S/C26H34ClN3O4/c1-19(2)15-33-21-5-4-20(23(27)12-21)14-29-17-26(18-29)8-10-30(11-9-26)25(31)16-34-22-6-7-24(32-3)28-13-22/h4-7,12-13,19H,8-11,14-18H2,1-3H3

>  <InChI Key>
AQCPQLJDKUENRK-UHFFFAOYSA-N

