
 CHEMBL1684033

 58 59  0  0  0  0  0  0  0  0999 V2000
    2.3113   -0.2521   -1.2608 C   0  0  0  0  0
    2.5690    0.9323   -0.3172 C   0  0  0  0  0
    4.0492    0.9613    0.1221 C   0  0  0  0  0
    4.4600   -0.2616    0.7898 N   0  0  0  0  0
    4.0170   -0.5763    2.0590 C   0  0  0  0  0
    3.2655    0.1465    2.7078 O   0  0  0  0  0
    4.5355   -1.8977    2.5916 C   0  0  0  0  0
    5.6489   -1.7060    3.5773 C   0  0  0  0  0
    6.9734   -1.6152    3.1505 C   0  0  0  0  0
    8.0163   -1.4151    4.0531 C   0  0  0  0  0
    7.7386   -1.2859    5.4135 C   0  0  0  0  0
    6.4187   -1.3584    5.8571 C   0  0  0  0  0
    5.3899   -1.5662    4.9404 C   0  0  0  0  0
    4.1308   -1.6422    5.3929 F   0  0  0  0  0
    7.2573   -1.7227    1.8439 F   0  0  0  0  0
    2.0501    2.2687   -0.9247 C   0  0  0  0  0
    2.5692    2.5705   -2.3498 C   0  0  0  0  0
    1.9953    3.8943   -2.8702 C   0  0  0  0  0
    2.3158    4.9547   -1.9305 N   0  0  0  0  0
    1.7574    4.7708   -0.5969 C   0  0  0  0  0
    2.2997    3.4779    0.0097 C   0  0  0  0  0
    3.4329    5.7352   -2.1855 C   0  0  0  0  0
    3.9575    5.8194   -3.2874 O   0  0  0  0  0
    3.9031    6.3446   -1.0671 O   0  0  0  0  0
    5.1223    7.1295   -1.1044 C   0  0  0  0  0
    5.4190    7.4538    0.3675 C   0  0  0  0  0
    6.3109    6.3379   -1.6679 C   0  0  0  0  0
    4.8909    8.4361   -1.8677 C   0  0  0  0  0
    1.2811   -0.2409   -1.6312 H   0  0  0  0  0
    2.4601   -1.2057   -0.7431 H   0  0  0  0  0
    2.9886   -0.2362   -2.1211 H   0  0  0  0  0
    1.9564    0.7521    0.5764 H   0  0  0  0  0
    4.2367    1.7765    0.8270 H   0  0  0  0  0
    4.7106    1.0979   -0.7396 H   0  0  0  0  0
    5.2317   -0.7887    0.3985 H   0  0  0  0  0
    4.8676   -2.5371    1.7643 H   0  0  0  0  0
    3.6954   -2.4329    3.0508 H   0  0  0  0  0
    9.0377   -1.3574    3.6893 H   0  0  0  0  0
    8.5450   -1.1256    6.1247 H   0  0  0  0  0
    6.1800   -1.2531    6.9114 H   0  0  0  0  0
    0.9582    2.1600   -1.0112 H   0  0  0  0  0
    2.2833    1.7741   -3.0447 H   0  0  0  0  0
    3.6645    2.6233   -2.3416 H   0  0  0  0  0
    2.3968    4.1096   -3.8656 H   0  0  0  0  0
    0.9047    3.8346   -2.9593 H   0  0  0  0  0
    1.9878    5.6233    0.0494 H   0  0  0  0  0
    0.6662    4.7202   -0.6943 H   0  0  0  0  0
    3.3743    3.6118    0.1770 H   0  0  0  0  0
    1.8320    3.3031    0.9852 H   0  0  0  0  0
    4.5848    7.9977    0.8258 H   0  0  0  0  0
    6.3269    8.0564    0.4763 H   0  0  0  0  0
    5.5439    6.5325    0.9494 H   0  0  0  0  0
    6.2485    6.2188   -2.7536 H   0  0  0  0  0
    6.3494    5.3309   -1.2375 H   0  0  0  0  0
    7.2603    6.8436   -1.4612 H   0  0  0  0  0
    4.6623    8.2537   -2.9219 H   0  0  0  0  0
    5.7706    9.0864   -1.8214 H   0  0  0  0  0
    4.0342    8.9800   -1.4538 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 16  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1684033

>  <PubChem CID>
53321124

>  <Formula>
C21H30F2N2O3

>  <Molecular Weight>
396.479000

>  <IUPAC Name>
tert-butyl 4-[1-[[2-(2,6-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CNC(=O)CC1=C(C=CC=C1F)F)C2CCN(CC2)C(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC(CNC(=O)CC1=C(C=CC=C1F)F)C2CCN(CC2)C(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C21H30F2N2O3/c1-14(13-24-19(26)12-16-17(22)6-5-7-18(16)23)15-8-10-25(11-9-15)20(27)28-21(2,3)4/h5-7,14-15H,8-13H2,1-4H3,(H,24,26)

>  <InChI Key>
BAGSZQKWQDTPEF-UHFFFAOYSA-N

