
 CHEMBL3596447

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.5465   -1.2828    4.0416 C   0  0  0  0  0
    1.3838   -0.9469    2.8717 C   0  0  0  0  0
    1.6608    0.2834    2.4831 N   0  0  0  0  0
    2.5777    0.1768    1.4804 N   0  0  0  0  0
    2.8765   -1.0888    1.2434 N   0  0  0  0  0
    2.0888   -1.8315    2.0631 N   0  0  0  0  0
    2.0805   -3.2500    1.9639 C   0  0  0  0  0
    3.1171   -3.8923    1.2667 C   0  0  0  0  0
    3.1435   -5.2951    1.1161 C   0  0  0  0  0
    2.1016   -6.0621    1.6604 C   0  0  0  0  0
    1.0712   -5.4222    2.3557 C   0  0  0  0  0
    1.0559   -4.0282    2.5063 C   0  0  0  0  0
    2.1805   -7.4165    1.4734 O   0  0  0  0  0
    1.0028   -8.1758    1.7138 C   0  0  0  0  0
    4.2957   -5.9243    0.3669 C   0  0  0  0  0
    5.4705   -5.8200    1.1675 O   0  0  0  0  0
    6.6687   -6.2819    0.5079 C   0  0  0  0  0
    7.2099   -5.1864   -0.4146 C   0  0  0  0  0
    7.6549   -3.9821    0.4076 C   0  0  0  0  0
    8.7110   -4.3654    1.4397 C   0  0  0  0  0
    8.3481   -5.4979    2.2767 N   0  0  0  0  0
    7.7179   -6.6494    1.6039 C   0  0  0  0  0
    8.7134   -7.7131    1.1345 C   0  0  0  0  0
    9.8586   -7.4213    0.3785 C   0  0  0  0  0
   10.7343   -8.4324   -0.0292 C   0  0  0  0  0
   10.4741   -9.7585    0.3000 C   0  0  0  0  0
    9.3366  -10.0747    1.0359 C   0  0  0  0  0
    8.4651   -9.0626    1.4486 C   0  0  0  0  0
    1.0071   -2.0608    4.6573 H   0  0  0  0  0
   -0.4530   -1.5999    3.7314 H   0  0  0  0  0
    0.4232   -0.4009    4.6798 H   0  0  0  0  0
    3.9420   -3.3166    0.8440 H   0  0  0  0  0
    0.2539   -5.9839    2.7980 H   0  0  0  0  0
    0.2023   -3.6020    3.0180 H   0  0  0  0  0
    1.2030   -9.2065    1.4063 H   0  0  0  0  0
    0.1647   -7.8054    1.1138 H   0  0  0  0  0
    0.7521   -8.1907    2.7792 H   0  0  0  0  0
    4.4199   -5.3944   -0.5834 H   0  0  0  0  0
    4.1089   -6.9768    0.1321 H   0  0  0  0  0
    6.4216   -7.1774   -0.0769 H   0  0  0  0  0
    6.4490   -4.8606   -1.1302 H   0  0  0  0  0
    8.0509   -5.5680   -1.0037 H   0  0  0  0  0
    8.0607   -3.2143   -0.2610 H   0  0  0  0  0
    6.7894   -3.5348    0.9118 H   0  0  0  0  0
    9.6632   -4.5502    0.9350 H   0  0  0  0  0
    8.8889   -3.5021    2.0912 H   0  0  0  0  0
    9.1336   -5.8120    2.8424 H   0  0  0  0  0
    7.1468   -7.1212    2.4164 H   0  0  0  0  0
   10.0953   -6.4048    0.0876 H   0  0  0  0  0
   11.6206   -8.1802   -0.6061 H   0  0  0  0  0
   11.1554  -10.5429   -0.0181 H   0  0  0  0  0
    9.1265  -11.1099    1.2917 H   0  0  0  0  0
    7.5826   -9.3379    2.0241 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596447

>  <PubChem CID>
122182822

>  <Formula>
C21H25N5O2

>  <Molecular Weight>
379.464000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NN=NN1C2=CC(=C(C=C2)OC)COC3CCCNC3C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=NN=NN1C2=CC(=C(C=C2)OC)CO[C@H]3CCCN[C@H]3C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H25N5O2/c1-15-23-24-25-26(15)18-10-11-19(27-2)17(13-18)14-28-20-9-6-12-22-21(20)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,20-22H,6,9,12,14H2,1-2H3/t20-,21-/m0/s1

>  <InChI Key>
DYWKKTAJJCSHMC-SFTDATJTSA-N

