
 CHEMBL3938037

 57 59  0  0  0  0  0  0  0  0999 V2000
    0.8744    0.8506    2.5101 C   0  0  0  0  0
    2.0652    0.3817    1.6521 C   0  0  0  0  0
    3.1084   -0.2614    2.5767 C   0  0  0  0  0
    1.5484   -0.6481    0.6352 C   0  0  0  0  0
    2.6235    1.5602    0.9737 N   0  0  0  0  0
    3.6578    1.5447    0.0573 C   0  0  0  0  0
    4.2769    0.5414   -0.2735 O   0  0  0  0  0
    3.9691    2.9311   -0.4875 C   0  0  0  0  0
    4.6683    2.8910   -1.8459 C   0  0  0  0  0
    4.9528    4.3165   -2.3313 C   0  0  0  0  0
    5.7189    5.1387   -1.3812 N   0  0  0  0  0
    5.1194    5.1090   -0.0383 C   0  0  0  0  0
    4.8329    3.7098    0.5035 C   0  0  0  0  0
    7.1527    4.7978   -1.4104 C   0  0  0  0  0
    8.0180    5.7480   -0.6199 C   0  0  0  0  0
    7.8307    7.0926   -0.3437 C   0  0  0  0  0
    8.8116    7.6210    0.5454 C   0  0  0  0  0
    9.7840    6.6811    0.8164 C   0  0  0  0  0
    9.4760    5.1745    0.0739 S   0  0  0  0  0
    8.8657    8.8843    1.1259 N   0  0  0  0  0
    7.9009    9.8675    1.0015 C   0  0  0  0  0
    6.8649    9.7937    0.3514 O   0  0  0  0  0
    8.1538   11.1092    1.7961 C   0  0  0  0  0
    7.0466   11.8566    2.2293 C   0  0  0  0  0
    7.2305   13.0082    2.9979 C   0  0  0  0  0
    8.5185   13.4134    3.3263 C   0  0  0  0  0
    9.6275   12.6974    2.8891 C   0  0  0  0  0
    9.4491   11.5473    2.1152 C   0  0  0  0  0
    8.6961   14.5136    4.0684 F   0  0  0  0  0
    0.1036    1.3226    1.8890 H   0  0  0  0  0
    1.1900    1.5923    3.2533 H   0  0  0  0  0
    0.4096    0.0147    3.0444 H   0  0  0  0  0
    3.5030    0.4694    3.2921 H   0  0  0  0  0
    3.9591   -0.6617    2.0160 H   0  0  0  0  0
    2.6725   -1.0889    3.1482 H   0  0  0  0  0
    0.8329   -0.1908   -0.0581 H   0  0  0  0  0
    1.0448   -1.4817    1.1377 H   0  0  0  0  0
    2.3585   -1.0736    0.0345 H   0  0  0  0  0
    2.1903    2.4530    1.1723 H   0  0  0  0  0
    3.0118    3.4551   -0.6192 H   0  0  0  0  0
    4.0320    2.3762   -2.5759 H   0  0  0  0  0
    5.6001    2.3148   -1.7878 H   0  0  0  0  0
    5.4546    4.2829   -3.3061 H   0  0  0  0  0
    3.9954    4.8206   -2.5182 H   0  0  0  0  0
    5.7224    5.6573    0.6927 H   0  0  0  0  0
    4.1723    5.6628   -0.0865 H   0  0  0  0  0
    5.7724    3.1748    0.6942 H   0  0  0  0  0
    4.3264    3.7932    1.4725 H   0  0  0  0  0
    7.5091    4.8492   -2.4485 H   0  0  0  0  0
    7.3127    3.7676   -1.0702 H   0  0  0  0  0
    6.9718    7.6386   -0.7176 H   0  0  0  0  0
   10.6628    6.7882    1.4356 H   0  0  0  0  0
    9.6254    9.0258    1.7755 H   0  0  0  0  0
    6.0373   11.5385    1.9722 H   0  0  0  0  0
    6.3789   13.5882    3.3398 H   0  0  0  0  0
   10.6234   13.0452    3.1471 H   0  0  0  0  0
   10.3308   11.0273    1.7526 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  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
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 17 18  2  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3938037

>  <PubChem CID>
129626156

>  <Formula>
C22H28FN3O2S

>  <Molecular Weight>
417.543000

>  <IUPAC Name>
N-tert-butyl-1-[[4-[(4-fluorobenzoyl)amino]thiophen-2-yl]methyl]piperidine-4-carboxamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)NC(=O)C1CCN(CC1)CC2=CC(=CS2)NC(=O)C3=CC=C(C=C3)F

>  <Isomeric SMILES>
CC(C)(C)NC(=O)C1CCN(CC1)CC2=CC(=CS2)NC(=O)C3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C22H28FN3O2S/c1-22(2,3)25-21(28)16-8-10-26(11-9-16)13-19-12-18(14-29-19)24-20(27)15-4-6-17(23)7-5-15/h4-7,12,14,16H,8-11,13H2,1-3H3,(H,24,27)(H,25,28)

>  <InChI Key>
BVFKGDGJVDBQAX-UHFFFAOYSA-N

