
 CHEMBL198308

 59 61  0  0  0  0  0  0  0  0999 V2000
    5.0153    2.9963   -8.4661 C   0  0  0  0  0
    6.0826    3.8559   -7.8164 C   0  0  0  0  0
    5.5027    4.7089   -6.8186 O   0  0  0  0  0
    5.3590    4.1528   -5.5809 C   0  0  0  0  0
    5.6241    2.9905   -5.3083 O   0  0  0  0  0
    4.8154    5.1817   -4.6017 C   0  0  0  0  0
    5.7622    6.3890   -4.5546 C   0  0  0  0  0
    5.4703    7.3155   -3.3787 C   0  0  0  0  0
    5.4487    6.6268   -2.0843 N   0  0  0  0  0
    4.4073    5.5829   -2.1117 C   0  0  0  0  0
    4.6119    4.5447   -3.2174 C   0  0  0  0  0
    6.7443    6.0560   -1.6725 C   0  0  0  0  0
    7.8915    7.0670   -1.5615 C   0  0  0  0  0
    9.1714    6.5178   -0.8847 C   0  0  0  0  0
    9.9559    5.3393   -1.5789 C   0  0  0  0  0
    9.1306    4.0982   -1.4292 C   0  0  0  0  0
    8.4832    3.1437   -1.3105 N   0  0  0  0  0
   10.2335    5.7320   -3.0558 C   0  0  0  0  0
    9.6842    5.0363   -4.1494 C   0  0  0  0  0
    9.9833    5.4117   -5.4632 C   0  0  0  0  0
   10.8338    6.4852   -5.7123 C   0  0  0  0  0
   11.3858    7.1905   -4.6487 C   0  0  0  0  0
   11.0886    6.8199   -3.3358 C   0  0  0  0  0
   11.3097    5.0146   -0.8743 C   0  0  0  0  0
   11.7438    5.6505    0.3016 C   0  0  0  0  0
   12.9537    5.2942    0.9063 C   0  0  0  0  0
   13.7500    4.2938    0.3560 C   0  0  0  0  0
   13.3428    3.6474   -0.8050 C   0  0  0  0  0
   12.1391    4.0038   -1.4141 C   0  0  0  0  0
    5.4481    2.3711   -9.2521 H   0  0  0  0  0
    4.2322    3.6236   -8.9040 H   0  0  0  0  0
    4.5294    2.3467   -7.7315 H   0  0  0  0  0
    6.5383    4.5085   -8.5683 H   0  0  0  0  0
    6.8891    3.2453   -7.3935 H   0  0  0  0  0
    3.8329    5.5040   -4.9701 H   0  0  0  0  0
    5.6709    6.9637   -5.4849 H   0  0  0  0  0
    6.8048    6.0524   -4.5165 H   0  0  0  0  0
    6.1852    8.1453   -3.3677 H   0  0  0  0  0
    4.4939    7.7937   -3.5362 H   0  0  0  0  0
    4.3535    5.0795   -1.1382 H   0  0  0  0  0
    3.4286    6.0625   -2.2443 H   0  0  0  0  0
    5.4618    3.9007   -2.9591 H   0  0  0  0  0
    3.7417    3.8767   -3.2506 H   0  0  0  0  0
    7.0442    5.2730   -2.3703 H   0  0  0  0  0
    6.6119    5.5901   -0.6879 H   0  0  0  0  0
    7.5478    7.9230   -0.9657 H   0  0  0  0  0
    8.1479    7.4651   -2.5490 H   0  0  0  0  0
    8.9033    6.2247    0.1407 H   0  0  0  0  0
    9.8414    7.3829   -0.7845 H   0  0  0  0  0
    9.0188    4.1851   -4.0117 H   0  0  0  0  0
    9.5555    4.8563   -6.2947 H   0  0  0  0  0
   11.0721    6.7675   -6.7346 H   0  0  0  0  0
   12.0572    8.0245   -4.8385 H   0  0  0  0  0
   11.5507    7.3827   -2.5261 H   0  0  0  0  0
   11.1577    6.4276    0.7841 H   0  0  0  0  0
   13.2715    5.7957    1.8173 H   0  0  0  0  0
   14.6845    4.0141    0.8349 H   0  0  0  0  0
   13.9561    2.8602   -1.2362 H   0  0  0  0  0
   11.8466    3.4720   -2.3196 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  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
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 24  1  0  0  0
 15 18  1  0  0  0
 15 16  1  0  0  0
 16 17  3  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 23  2  0  0  0
 22 53  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL198308

>  <PubChem CID>
11510165

>  <Formula>
C25H30N2O2

>  <Molecular Weight>
390.527000

>  <IUPAC Name>
ethyl 1-(4-cyano-4,4-diphenylbutyl)piperidine-4-carboxylate

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC(=O)C1CCN(CC1)CCCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3

>  <Isomeric SMILES>
CCOC(=O)C1CCN(CC1)CCCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C25H30N2O2/c1-2-29-24(28)21-14-18-27(19-15-21)17-9-16-25(20-26,22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,21H,2,9,14-19H2,1H3

>  <InChI Key>
PFAYWWJBJWEALF-UHFFFAOYSA-N

