
 CHEMBL356799

 62 65  0  0  0  0  0  0  0  0999 V2000
   -1.2301    2.7289   -1.1761 C   0  0  0  0  0
    0.1593    2.1758   -1.3011 C   0  0  0  0  0
    0.8615    2.3089   -2.5097 C   0  0  0  0  0
    2.1517    1.7480   -2.6638 C   0  0  0  0  0
    2.7237    1.0905   -1.5664 C   0  0  0  0  0
    2.0315    0.9464   -0.3507 C   0  0  0  0  0
    0.7433    1.4801   -0.2442 C   0  0  0  0  0
    4.0055    0.7068   -1.9375 N   0  0  0  0  0
    4.1983    1.0105   -3.2587 C   0  0  0  0  0
    3.0990    1.6964   -3.7370 C   0  0  0  0  0
    3.0402    2.2215   -5.0999 C   0  0  0  0  0
    1.8345    2.2329   -5.8157 C   0  0  0  0  0
    1.7827    2.7414   -7.1173 C   0  0  0  0  0
    2.9410    3.2237   -7.7131 C   0  0  0  0  0
    4.1495    3.2143   -7.0311 C   0  0  0  0  0
    4.1978    2.7201   -5.7248 C   0  0  0  0  0
    2.8920    3.7007   -8.9637 F   0  0  0  0  0
    5.0187    0.1944   -1.0049 C   0  0  0  0  0
    5.9797   -0.8754   -1.5520 C   0  0  0  0  0
    7.2164   -0.3268   -2.2720 C   0  0  0  0  0
    7.8797    0.8106   -1.6265 N   0  0  0  0  0
    6.9137    1.8513   -1.2502 C   0  0  0  0  0
    5.7889    1.3459   -0.3500 C   0  0  0  0  0
    8.7819    0.4038   -0.5320 C   0  0  0  0  0
    9.7343    1.5398   -0.0941 C   0  0  0  0  0
   10.7395    1.1186    0.8827 N   0  0  0  0  0
   11.9447    0.4846    0.3698 C   0  0  0  0  0
   10.3497    1.0689    2.2131 C   0  0  0  0  0
    9.2109    1.3377    2.5849 O   0  0  0  0  0
   11.3361    0.6866    3.0881 N   0  0  0  0  0
   11.0694    0.6972    4.5054 C   0  0  0  0  0
   -1.4880    2.9157   -0.1283 H   0  0  0  0  0
   -1.9529    2.0212   -1.5939 H   0  0  0  0  0
   -1.3171    3.6826   -1.7071 H   0  0  0  0  0
    0.4091    2.8542   -3.3329 H   0  0  0  0  0
    2.4693    0.4312    0.4981 H   0  0  0  0  0
    0.2013    1.3541    0.6912 H   0  0  0  0  0
    5.1150    0.7584   -3.7657 H   0  0  0  0  0
    0.9252    1.8310   -5.3771 H   0  0  0  0  0
    0.8485    2.7562   -7.6690 H   0  0  0  0  0
    5.0449    3.5915   -7.5142 H   0  0  0  0  0
    5.1493    2.7354   -5.1983 H   0  0  0  0  0
    4.4387   -0.3102   -0.2221 H   0  0  0  0  0
    5.4463   -1.5699   -2.2125 H   0  0  0  0  0
    6.3328   -1.4720   -0.6997 H   0  0  0  0  0
    7.9297   -1.1467   -2.4280 H   0  0  0  0  0
    6.9485   -0.0206   -3.2872 H   0  0  0  0  0
    7.4100    2.6999   -0.7695 H   0  0  0  0  0
    6.4898    2.2760   -2.1681 H   0  0  0  0  0
    6.2053    1.0028    0.6051 H   0  0  0  0  0
    5.1179    2.1785   -0.1057 H   0  0  0  0  0
    9.4126   -0.4226   -0.8855 H   0  0  0  0  0
    8.2272    0.0132    0.3286 H   0  0  0  0  0
    9.1627    2.3572    0.3583 H   0  0  0  0  0
   10.2548    1.9642   -0.9613 H   0  0  0  0  0
   12.0210    0.6139   -0.7135 H   0  0  0  0  0
   11.9206   -0.5815    0.6120 H   0  0  0  0  0
   12.8239    0.9417    0.8325 H   0  0  0  0  0
   12.2699    0.9460    2.8156 H   0  0  0  0  0
   10.1367    0.1673    4.7169 H   0  0  0  0  0
   10.9832    1.7342    4.8419 H   0  0  0  0  0
   11.9008    0.2092    5.0186 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL356799

>  <PubChem CID>
10047887

>  <Formula>
C25H31FN4O

>  <Molecular Weight>
422.548000

>  <IUPAC Name>
1-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-1,3-dimethylurea

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC2=C(C=C1)N(C=C2C3=CC=C(C=C3)F)C4CCN(CC4)CCN(C)C(=O)NC

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)N(C=C2C3=CC=C(C=C3)F)C4CCN(CC4)CCN(C)C(=O)NC

>  <InChI Std. ID>
InChI=1S/C25H31FN4O/c1-18-4-9-24-22(16-18)23(19-5-7-20(26)8-6-19)17-30(24)21-10-12-29(13-11-21)15-14-28(3)25(31)27-2/h4-9,16-17,21H,10-15H2,1-3H3,(H,27,31)

>  <InChI Key>
AVFXKVJXVWBTJZ-UHFFFAOYSA-N

