
 CHEMBL3982167

 71 75  0  0  0  0  0  0  0  0999 V2000
   19.1826    7.2789   -5.2382 C   0  0  0  0  0
   17.9584    8.0243   -5.0411 N   0  0  0  0  0
   16.8646    7.5659   -4.3519 C   0  0  0  0  0
   15.8822    8.5465   -4.3709 C   0  0  0  0  0
   16.4339    9.6454   -5.1227 C   0  0  0  0  0
   15.9454   10.9168   -5.4997 C   0  0  0  0  0
   16.7481   11.7843   -6.2468 C   0  0  0  0  0
   18.0309   11.4063   -6.6252 C   0  0  0  0  0
   18.5431   10.1554   -6.2713 C   0  0  0  0  0
   17.7268    9.2922   -5.5213 C   0  0  0  0  0
   14.5414    8.5000   -3.7604 C   0  0  0  0  0
   13.7629    9.4396   -3.8868 O   0  0  0  0  0
   14.2640    7.3369   -3.0672 N   0  0  0  0  0
   13.0681    6.9852   -2.4064 C   0  0  0  0  0
   11.9405    7.8009   -2.3212 C   0  0  0  0  0
   10.7846    7.3475   -1.6754 C   0  0  0  0  0
   10.7432    6.0721   -1.1139 C   0  0  0  0  0
   11.8680    5.2441   -1.1731 C   0  0  0  0  0
   13.0262    5.7159   -1.8161 C   0  0  0  0  0
   11.8388    3.8440   -0.5990 C   0  0  0  0  0
   11.1766    2.8461   -1.4548 N   0  0  0  0  0
   11.7235    2.7549   -2.8057 C   0  0  0  0  0
   10.8501    1.8301   -3.6584 C   0  0  0  0  0
   10.5982    0.4591   -3.0102 C   0  0  0  0  0
   11.3585    0.3309   -1.6885 C   0  0  0  0  0
   11.1286    1.5396   -0.7716 C   0  0  0  0  0
    9.1089    0.1644   -2.8158 C   0  0  0  0  0
    8.6361   -0.2259   -1.7512 O   0  0  0  0  0
    8.3529    0.2946   -3.9617 N   0  0  0  0  0
    6.9300   -0.0243   -3.9875 C   0  0  0  0  0
    6.1844    0.8937   -4.9633 C   0  0  0  0  0
    6.4479    0.5506   -6.4287 C   0  0  0  0  0
    6.1804   -0.9225   -6.7179 C   0  0  0  0  0
    6.9764   -1.8303   -5.7859 C   0  0  0  0  0
    6.7045   -1.5058   -4.3174 C   0  0  0  0  0
   20.0107    7.8552   -4.8179 H   0  0  0  0  0
   19.3226    7.1236   -6.3110 H   0  0  0  0  0
   19.1103    6.3136   -4.7308 H   0  0  0  0  0
   16.8878    6.5784   -3.9116 H   0  0  0  0  0
   14.9438   11.2263   -5.2104 H   0  0  0  0  0
   16.3616   12.7597   -6.5298 H   0  0  0  0  0
   18.6438   12.0928   -7.2045 H   0  0  0  0  0
   19.5458    9.8698   -6.5724 H   0  0  0  0  0
   14.9938    6.6443   -3.0445 H   0  0  0  0  0
   11.9190    8.7969   -2.7515 H   0  0  0  0  0
    9.9107    7.9922   -1.6241 H   0  0  0  0  0
    9.8297    5.7229   -0.6370 H   0  0  0  0  0
   13.8917    5.0600   -1.8736 H   0  0  0  0  0
   11.3138    3.8973    0.3650 H   0  0  0  0  0
   12.8659    3.5315   -0.3662 H   0  0  0  0  0
   12.7649    2.4091   -2.7941 H   0  0  0  0  0
   11.7181    3.7286   -3.3072 H   0  0  0  0  0
    9.9080    2.3498   -3.8745 H   0  0  0  0  0
   11.3443    1.6842   -4.6275 H   0  0  0  0  0
   10.9647   -0.3247   -3.6871 H   0  0  0  0  0
   11.0840   -0.5887   -1.1584 H   0  0  0  0  0
   12.4318    0.2445   -1.9046 H   0  0  0  0  0
   10.1523    1.4543   -0.2810 H   0  0  0  0  0
   11.8788    1.4774    0.0281 H   0  0  0  0  0
    8.8289    0.4498   -4.8408 H   0  0  0  0  0
    6.5374    0.1638   -2.9806 H   0  0  0  0  0
    6.4542    1.9410   -4.7810 H   0  0  0  0  0
    5.1069    0.8067   -4.7734 H   0  0  0  0  0
    5.8109    1.1717   -7.0688 H   0  0  0  0  0
    7.4855    0.7925   -6.6876 H   0  0  0  0  0
    5.1092   -1.1284   -6.6008 H   0  0  0  0  0
    6.4360   -1.1463   -7.7596 H   0  0  0  0  0
    6.7158   -2.8764   -5.9833 H   0  0  0  0  0
    8.0474   -1.7250   -5.9974 H   0  0  0  0  0
    5.6622   -1.7630   -4.0895 H   0  0  0  0  0
    7.3329   -2.1423   -3.6831 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 58  1  0  0  0
 26 59  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
 33 34  1  0  0  0
 33 66  1  0  0  0
 33 67  1  0  0  0
 34 35  1  0  0  0
 34 68  1  0  0  0
 34 69  1  0  0  0
 35 70  1  0  0  0
 35 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3982167

>  <PubChem CID>
129625954

>  <Formula>
C29H36N4O2

>  <Molecular Weight>
472.633000

>  <IUPAC Name>
N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-methylindole-3-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C=C(C2=CC=CC=C21)C(=O)NC3=CC=CC(=C3)CN4CCC(CC4)C(=O)NC5CCCCC5

>  <Isomeric SMILES>
CN1C=C(C2=CC=CC=C21)C(=O)NC3=CC=CC(=C3)CN4CCC(CC4)C(=O)NC5CCCCC5

>  <InChI Std. ID>
InChI=1S/C29H36N4O2/c1-32-20-26(25-12-5-6-13-27(25)32)29(35)31-24-11-7-8-21(18-24)19-33-16-14-22(15-17-33)28(34)30-23-9-3-2-4-10-23/h5-8,11-13,18,20,22-23H,2-4,9-10,14-17,19H2,1H3,(H,30,34)(H,31,35)

>  <InChI Key>
AJRBHNUBIKWFAI-UHFFFAOYSA-N

