
 CHEMBL3596446

 50 53  0  0  0  0  0  0  0  0999 V2000
    3.3745    3.4899    3.9693 C   0  0  0  0  0
    2.6082    3.8580    2.8300 O   0  0  0  0  0
    3.2780    4.0204    1.6465 C   0  0  0  0  0
    2.5438    4.5928    0.5931 C   0  0  0  0  0
    3.1644    4.7924   -0.6602 C   0  0  0  0  0
    4.5094    4.4489   -0.8545 C   0  0  0  0  0
    5.2264    3.8720    0.1994 C   0  0  0  0  0
    4.6112    3.6545    1.4369 C   0  0  0  0  0
    5.1616    4.6888   -2.0894 N   0  0  0  0  0
    4.6789    5.2592   -3.2404 C   0  0  0  0  0
    5.6406    5.3229   -4.1339 N   0  0  0  0  0
    6.7424    4.7768   -3.5325 N   0  0  0  0  0
    6.4663    4.3879   -2.2951 N   0  0  0  0  0
    1.1007    5.0122    0.7715 C   0  0  0  0  0
    0.2576    4.0541    0.1403 O   0  0  0  0  0
   -1.1550    4.3433    0.2497 C   0  0  0  0  0
   -1.5344    5.5169   -0.6578 C   0  0  0  0  0
   -1.2496    5.1526   -2.1105 C   0  0  0  0  0
   -2.0011    3.8933   -2.5357 C   0  0  0  0  0
   -1.8787    2.7686   -1.6209 N   0  0  0  0  0
   -1.9464    3.0654   -0.1762 C   0  0  0  0  0
   -3.3617    3.0159    0.4089 C   0  0  0  0  0
   -4.4767    3.6117   -0.2012 C   0  0  0  0  0
   -5.7479    3.5406    0.3773 C   0  0  0  0  0
   -5.9295    2.8800    1.5871 C   0  0  0  0  0
   -4.8381    2.2928    2.2198 C   0  0  0  0  0
   -3.5680    2.3610    1.6379 C   0  0  0  0  0
    2.7062    3.4969    4.8355 H   0  0  0  0  0
    4.1732    4.2148    4.1593 H   0  0  0  0  0
    3.7738    2.4761    3.8649 H   0  0  0  0  0
    2.5627    5.2213   -1.4576 H   0  0  0  0  0
    6.2699    3.5814    0.0829 H   0  0  0  0  0
    5.2066    3.1935    2.2184 H   0  0  0  0  0
    3.6667    5.6025   -3.3743 H   0  0  0  0  0
    0.9795    5.9974    0.3091 H   0  0  0  0  0
    0.8300    5.1144    1.8272 H   0  0  0  0  0
   -1.3788    4.5835    1.2971 H   0  0  0  0  0
   -0.9724    6.4188   -0.3983 H   0  0  0  0  0
   -2.5927    5.7702   -0.5328 H   0  0  0  0  0
   -1.5387    5.9873   -2.7590 H   0  0  0  0  0
   -0.1720    5.0043   -2.2522 H   0  0  0  0  0
   -3.0528    4.1399   -2.7021 H   0  0  0  0  0
   -1.6202    3.5783   -3.5140 H   0  0  0  0  0
   -2.5299    2.0217   -1.8533 H   0  0  0  0  0
   -1.4127    2.2157    0.2739 H   0  0  0  0  0
   -4.3861    4.1473   -1.1381 H   0  0  0  0  0
   -6.5959    4.0038   -0.1216 H   0  0  0  0  0
   -6.9182    2.8248    2.0348 H   0  0  0  0  0
   -4.9750    1.7779    3.1674 H   0  0  0  0  0
   -2.7332    1.8910    2.1553 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596446

>  <PubChem CID>
122182821

>  <Formula>
C20H23N5O2

>  <Molecular Weight>
365.437000

>  <IUPAC Name>
(2S,3S)-3-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methoxy]-2-phenylpiperidine

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C(C=C1)N2C=NN=N2)COC3CCCNC3C4=CC=CC=C4

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)N2C=NN=N2)CO[C@H]3CCCN[C@H]3C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H23N5O2/c1-26-18-10-9-17(25-14-22-23-24-25)12-16(18)13-27-19-8-5-11-21-20(19)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,19-21H,5,8,11,13H2,1H3/t19-,20-/m0/s1

>  <InChI Key>
UEJRZPRARNAEGQ-PMACEKPBSA-N

