
 CHEMBL234005

 64 67  0  0  0  0  0  0  0  0999 V2000
   -6.2201   -4.8621    3.5733 C   0  0  0  0  0
   -5.7899   -3.5430    2.9434 C   0  0  0  0  0
   -5.0497   -2.6649    3.9507 C   0  0  0  0  0
   -3.8155   -3.3598    4.5741 C   0  0  0  0  0
   -4.2732   -4.7120    5.1732 C   0  0  0  0  0
   -5.0352   -5.5964    4.1881 C   0  0  0  0  0
   -2.6082   -3.4955    3.5901 C   0  0  0  0  0
   -2.2690   -2.1818    2.8951 C   0  0  0  0  0
   -2.3287   -1.9771    1.5274 C   0  0  0  0  0
   -1.8519   -0.3999    1.0707 S   0  0  0  0  0
   -1.5650    0.0435    2.6946 C   0  0  0  0  0
   -1.8229   -0.9909    3.5651 C   0  0  0  0  0
   -1.3263   -4.0160    4.2880 C   0  0  0  0  0
   -1.2578   -4.2837    5.4856 O   0  0  0  0  0
   -0.2449   -4.1889    3.4401 N   0  0  0  0  0
    0.9949   -4.8092    3.8864 C   0  0  0  0  0
    0.8724   -6.3358    3.8007 C   0  0  0  0  0
    2.1816   -7.0020    4.1995 C   0  0  0  0  0
    3.2739   -6.4858    3.3753 N   0  0  0  0  0
    3.4705   -5.0404    3.4605 C   0  0  0  0  0
    2.1904   -4.3044    3.0679 C   0  0  0  0  0
    4.0351   -7.2322    2.4819 C   0  0  0  0  0
    4.8928   -6.7227    1.7617 O   0  0  0  0  0
    3.7499   -8.7231    2.4308 C   0  0  0  0  0
    4.6996   -9.4711    1.4941 C   0  0  0  0  0
    4.3854  -10.9438    1.4307 C   0  0  0  0  0
    4.0363  -11.5544    0.2300 C   0  0  0  0  0
    3.7329  -12.8667    0.1031 N   0  0  0  0  0
    3.7875  -13.6143    1.2257 C   0  0  0  0  0
    4.1330  -13.1111    2.4672 C   0  0  0  0  0
    4.4419  -11.7578    2.5668 C   0  0  0  0  0
   -6.9702   -4.6671    4.3503 H   0  0  0  0  0
   -6.7013   -5.4962    2.8209 H   0  0  0  0  0
   -6.6749   -3.0110    2.5761 H   0  0  0  0  0
   -5.1536   -3.7386    2.0730 H   0  0  0  0  0
   -4.7827   -1.7136    3.4798 H   0  0  0  0  0
   -5.7450   -2.4052    4.7605 H   0  0  0  0  0
   -3.4844   -2.7327    5.4141 H   0  0  0  0  0
   -3.4337   -5.2810    5.5810 H   0  0  0  0  0
   -4.9315   -4.5015    6.0272 H   0  0  0  0  0
   -4.3620   -5.9413    3.3953 H   0  0  0  0  0
   -5.3946   -6.4926    4.7075 H   0  0  0  0  0
   -2.8592   -4.2400    2.8229 H   0  0  0  0  0
   -2.6289   -2.6813    0.7630 H   0  0  0  0  0
   -1.2198    1.0395    2.9355 H   0  0  0  0  0
   -1.6951   -0.9030    4.6385 H   0  0  0  0  0
   -0.3551   -3.9704    2.4566 H   0  0  0  0  0
    1.1523   -4.5312    4.9368 H   0  0  0  0  0
    0.6095   -6.6268    2.7749 H   0  0  0  0  0
    0.0627   -6.6929    4.4473 H   0  0  0  0  0
    2.4242   -6.7803    5.2452 H   0  0  0  0  0
    2.0743   -8.0844    4.1169 H   0  0  0  0  0
    3.7433   -4.8064    4.4967 H   0  0  0  0  0
    4.2982   -4.7100    2.8249 H   0  0  0  0  0
    2.3210   -3.2258    3.2173 H   0  0  0  0  0
    1.9981   -4.4544    1.9975 H   0  0  0  0  0
    2.7166   -8.8650    2.0915 H   0  0  0  0  0
    3.8504   -9.1219    3.4463 H   0  0  0  0  0
    5.7390   -9.3464    1.8232 H   0  0  0  0  0
    4.6437   -9.0344    0.4887 H   0  0  0  0  0
    3.9859  -10.9900   -0.6978 H   0  0  0  0  0
    3.5406  -14.6639    1.0954 H   0  0  0  0  0
    4.1640  -13.7580    3.3371 H   0  0  0  0  0
    4.7265  -11.3474    3.5322 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 46  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 30 31  2  0  0  0
 30 63  1  0  0  0
 31 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL234005

>  <PubChem CID>
44431783

>  <Formula>
C25H33N3O2S

>  <Molecular Weight>
439.618000

>  <IUPAC Name>
2-cyclohexyl-N-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-2-thiophen-3-ylacetamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(CC1)C(C2=CSC=C2)C(=O)NC3CCN(CC3)C(=O)CCC4=CN=CC=C4

>  <Isomeric SMILES>
C1CCC(CC1)C(C2=CSC=C2)C(=O)NC3CCN(CC3)C(=O)CCC4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C25H33N3O2S/c29-23(9-8-19-5-4-13-26-17-19)28-14-10-22(11-15-28)27-25(30)24(21-12-16-31-18-21)20-6-2-1-3-7-20/h4-5,12-13,16-18,20,22,24H,1-3,6-11,14-15H2,(H,27,30)

>  <InChI Key>
MDTOMNUAYIKKBL-UHFFFAOYSA-N

