
 CHEMBL1773291

 59 62  0  0  0  0  0  0  0  0999 V2000
    1.5305    0.2335   -2.3509 C   0  0  0  0  0
    1.2957    1.5331   -3.1285 C   0  0  0  0  0
    1.6081    1.2787   -4.6113 C   0  0  0  0  0
   -0.1495    2.0246   -3.0061 C   0  0  0  0  0
    2.2391    2.5604   -2.7336 O   0  0  0  0  0
    2.3120    3.0125   -1.4537 C   0  0  0  0  0
    1.5597    2.6602   -0.5527 O   0  0  0  0  0
    3.3624    3.9103   -1.2853 N   0  0  0  0  0
    4.3810    4.0753   -2.3195 C   0  0  0  0  0
    5.0890    5.4192   -2.2245 C   0  0  0  0  0
    5.6266    5.6869   -0.8183 C   0  0  0  0  0
    4.4955    5.5438    0.2047 C   0  0  0  0  0
    3.7784    4.2042    0.0836 C   0  0  0  0  0
    6.6721    4.7392   -0.5531 O   0  0  0  0  0
    7.6450    5.1667    0.3296 C   0  0  0  0  0
    7.6605    6.4515    0.7607 N   0  0  0  0  0
    8.6221    6.8190    1.6275 C   0  0  0  0  0
    9.6014    6.0566    2.1419 N   0  0  0  0  0
    9.5437    4.7860    1.6892 C   0  0  0  0  0
    8.6098    4.2766    0.8028 C   0  0  0  0  0
    8.8388    2.9475    0.6059 N   0  0  0  0  0
    9.8586    2.5893    1.3774 N   0  0  0  0  0
   10.3147    3.6880    2.0414 N   0  0  0  0  0
   11.3798    3.5942    2.9789 C   0  0  0  0  0
   11.7923    2.3264    3.4288 C   0  0  0  0  0
   12.7866    2.2132    4.4052 C   0  0  0  0  0
   13.3798    3.3665    4.9214 C   0  0  0  0  0
   13.0173    4.6281    4.4453 C   0  0  0  0  0
   12.0106    4.7410    3.4832 C   0  0  0  0  0
   14.6422    3.2343    6.1665 S   0  0  0  0  0
   15.1601    1.8810    6.1230 O   0  0  0  0  0
   15.5227    4.3752    6.0136 O   0  0  0  0  0
   13.7400    3.4289    7.6827 C   0  0  0  0  0
    1.2557    0.3325   -1.2963 H   0  0  0  0  0
    2.5897   -0.0474   -2.3745 H   0  0  0  0  0
    0.9414   -0.5912   -2.7659 H   0  0  0  0  0
    2.6534    0.9725   -4.7410 H   0  0  0  0  0
    1.4820    2.1956   -5.1992 H   0  0  0  0  0
    0.9648    0.5024   -5.0373 H   0  0  0  0  0
   -0.4445    2.1668   -1.9621 H   0  0  0  0  0
   -0.8497    1.3104   -3.4526 H   0  0  0  0  0
   -0.2747    2.9925   -3.5036 H   0  0  0  0  0
    3.9300    3.9930   -3.3149 H   0  0  0  0  0
    5.0918    3.2466   -2.2182 H   0  0  0  0  0
    5.9084    5.4407   -2.9519 H   0  0  0  0  0
    4.3846    6.2164   -2.4955 H   0  0  0  0  0
    6.0056    6.7162   -0.8224 H   0  0  0  0  0
    4.8827    5.6426    1.2248 H   0  0  0  0  0
    3.7713    6.3534    0.0493 H   0  0  0  0  0
    4.4306    3.3844    0.4082 H   0  0  0  0  0
    2.9049    4.2003    0.7458 H   0  0  0  0  0
    8.5996    7.8576    1.9480 H   0  0  0  0  0
   11.3319    1.4145    3.0503 H   0  0  0  0  0
   13.0846    1.2261    4.7551 H   0  0  0  0  0
   13.5122    5.5257    4.8113 H   0  0  0  0  0
   11.7604    5.7384    3.1300 H   0  0  0  0  0
   13.2627    4.4107    7.6908 H   0  0  0  0  0
   14.4491    3.3553    8.5101 H   0  0  0  0  0
   12.9956    2.6341    7.7602 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 19 23  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
 30 33  1  0  0  0
 30 32  2  0  0  0
 30 31  2  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1773291

>  <PubChem CID>
11465648

>  <Formula>
C21H26N6O5S

>  <Molecular Weight>
474.536000

>  <IUPAC Name>
tert-butyl 4-[3-(4-methylsulfonylphenyl)triazolo[4,5-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)OC2=NC=NC3=C2N=NN3C4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)OC2=NC=NC3=C2N=NN3C4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C21H26N6O5S/c1-21(2,3)32-20(28)26-11-9-15(10-12-26)31-19-17-18(22-13-23-19)27(25-24-17)14-5-7-16(8-6-14)33(4,29)30/h5-8,13,15H,9-12H2,1-4H3

>  <InChI Key>
RNXQXVJILIUHTG-UHFFFAOYSA-N

