
 CHEMBL3358679

 58 61  0  0  0  0  0  0  0  0999 V2000
   -2.7699    7.7402    5.9997 C   0  0  0  0  0
   -2.0207    6.5634    5.4416 C   0  0  0  0  0
   -2.4760    5.3411    5.7775 N   0  0  0  0  0
   -1.7825    4.2850    5.2817 C   0  0  0  0  0
   -0.6568    4.4244    4.4694 C   0  0  0  0  0
   -0.1850    5.7084    4.1307 C   0  0  0  0  0
   -0.9060    6.7872    4.6409 C   0  0  0  0  0
    0.9673    5.8334    3.3212 N   0  0  0  0  0
    1.6201    6.9913    2.9717 C   0  0  0  0  0
    1.3055    8.1278    3.3008 O   0  0  0  0  0
    2.7335    6.7378    2.2015 N   0  0  0  0  0
    3.5940    7.8240    1.7578 C   0  0  0  0  0
    2.9917    8.6341    0.5914 C   0  0  0  0  0
    3.8731    9.7203    0.1017 N   0  0  0  0  0
    3.9469   10.8152    1.0900 C   0  0  0  0  0
    4.8587   11.9494    0.6137 C   0  0  0  0  0
    4.4197   12.5132   -0.7431 C   0  0  0  0  0
    4.2425   11.3479   -1.7347 C   0  0  0  0  0
    3.3429   10.2458   -1.1689 C   0  0  0  0  0
    5.4485   13.5268   -1.3201 C   0  0  0  0  0
    5.8824   14.7072   -0.4696 C   0  0  0  0  0
    5.0028   15.4127    0.3621 C   0  0  0  0  0
    5.4373   16.5263    1.0869 C   0  0  0  0  0
    6.7541   16.9633    0.9777 C   0  0  0  0  0
    7.6377   16.2876    0.1418 C   0  0  0  0  0
    7.2042   15.1720   -0.5791 C   0  0  0  0  0
    3.1381   13.1451   -0.5990 O   0  0  0  0  0
   -0.0320    2.8762    4.0254 S   0  0  0  0  0
   -1.2389    2.0506    4.9073 C   0  0  0  0  0
   -2.1060    2.9183    5.5279 C   0  0  0  0  0
   -3.0729    8.4162    5.1939 H   0  0  0  0  0
   -2.1385    8.2849    6.7087 H   0  0  0  0  0
   -3.6731    7.4141    6.5255 H   0  0  0  0  0
   -0.6186    7.8119    4.4317 H   0  0  0  0  0
    1.4048    4.9648    3.0506 H   0  0  0  0  0
    2.8312    5.8402    1.7539 H   0  0  0  0  0
    4.5454    7.3737    1.4546 H   0  0  0  0  0
    3.7832    8.4629    2.6260 H   0  0  0  0  0
    2.0060    9.0311    0.8664 H   0  0  0  0  0
    2.8155    7.9231   -0.2275 H   0  0  0  0  0
    4.3658   10.4469    2.0322 H   0  0  0  0  0
    2.9470   11.2095    1.3142 H   0  0  0  0  0
    4.8408   12.7305    1.3821 H   0  0  0  0  0
    5.8899   11.5781    0.5491 H   0  0  0  0  0
    3.7943   11.7132   -2.6674 H   0  0  0  0  0
    5.2188   10.9158   -1.9905 H   0  0  0  0  0
    2.3191   10.6228   -1.0441 H   0  0  0  0  0
    3.2990    9.4385   -1.9104 H   0  0  0  0  0
    5.0479   13.9507   -2.2510 H   0  0  0  0  0
    6.3512   12.9633   -1.5939 H   0  0  0  0  0
    3.9649   15.1095    0.4689 H   0  0  0  0  0
    4.7413   17.0532    1.7347 H   0  0  0  0  0
    7.0881   17.8314    1.5391 H   0  0  0  0  0
    8.6645   16.6305    0.0463 H   0  0  0  0  0
    7.9117   14.6678   -1.2342 H   0  0  0  0  0
    2.9344   13.6045   -1.4321 H   0  0  0  0  0
   -1.2568    0.9690    4.9314 H   0  0  0  0  0
   -2.9420    2.6015    6.1384 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 27  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 47  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 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 57  1  0  0  0
 30 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3358679

>  <PubChem CID>
86291696

>  <Formula>
C23H28N4O2S

>  <Molecular Weight>
424.563000

>  <IUPAC Name>
1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(5-methylthieno[3,2-b]pyridin-7-yl)urea

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=C(C(=C1)NC(=O)NCCN3CCC(CC3)(CC4=CC=CC=C4)O)SC=C2

>  <Isomeric SMILES>
CC1=NC2=C(C(=C1)NC(=O)NCCN3CCC(CC3)(CC4=CC=CC=C4)O)SC=C2

>  <InChI Std. ID>
InChI=1S/C23H28N4O2S/c1-17-15-20(21-19(25-17)7-14-30-21)26-22(28)24-10-13-27-11-8-23(29,9-12-27)16-18-5-3-2-4-6-18/h2-7,14-15,29H,8-13,16H2,1H3,(H2,24,25,26,28)

>  <InChI Key>
DHPIFMNXORGQBU-UHFFFAOYSA-N

