
 CHEMBL221903

 67 69  0  0  0  0  0  0  0  0999 V2000
   -3.6438    2.1177   -5.1349 C   0  0  0  0  0
   -2.4319    2.1336   -6.0316 C   0  0  0  0  0
   -2.3877    1.4453   -7.0499 O   0  0  0  0  0
   -1.2737    3.0047   -5.6739 C   0  0  0  0  0
   -1.2666    3.7943   -4.5147 C   0  0  0  0  0
   -0.1606    4.5909   -4.2041 C   0  0  0  0  0
    0.9348    4.6075   -5.0762 C   0  0  0  0  0
    0.9350    3.8263   -6.2334 C   0  0  0  0  0
   -0.1652    3.0242   -6.5290 C   0  0  0  0  0
   -0.0737    5.3923   -3.0452 N   0  0  0  0  0
   -0.9513    5.4303   -1.9828 C   0  0  0  0  0
   -1.9621    4.7535   -1.8471 O   0  0  0  0  0
   -0.5233    6.3239   -1.0222 N   0  0  0  0  0
   -1.2685    6.5099    0.2066 C   0  0  0  0  0
   -2.4299    7.4886    0.0403 C   0  0  0  0  0
   -3.2022    7.6281    1.3569 C   0  0  0  0  0
   -4.3890    8.6174    1.2690 C   0  0  0  0  0
   -5.2400    8.5646    2.5567 C   0  0  0  0  0
   -4.5593    9.2415    3.7594 C   0  0  0  0  0
   -4.1156   10.6562    3.3611 C   0  0  0  0  0
   -3.2856   10.6440    2.0787 C   0  0  0  0  0
   -3.9431    9.9893    0.9386 N   0  0  0  0  0
   -5.0432   10.7723    0.3521 C   0  0  0  0  0
   -4.6158   12.1248   -0.1469 C   0  0  0  0  0
   -4.2894   12.3994   -1.4177 C   0  0  0  0  0
   -5.4737    9.3124    4.9980 C   0  0  0  0  0
   -5.8712    7.9564    5.5328 C   0  0  0  0  0
   -5.0040    7.2361    6.3681 C   0  0  0  0  0
   -5.3651    5.9702    6.8323 C   0  0  0  0  0
   -6.5862    5.4233    6.4562 C   0  0  0  0  0
   -7.4583    6.1208    5.6306 C   0  0  0  0  0
   -7.1031    7.3892    5.1718 C   0  0  0  0  0
   -6.9266    4.2051    6.8950 F   0  0  0  0  0
   -4.1004    3.1105   -5.1000 H   0  0  0  0  0
   -3.3718    1.7759   -4.1326 H   0  0  0  0  0
   -4.3818    1.4189   -5.5405 H   0  0  0  0  0
   -2.1276    3.7835   -3.8579 H   0  0  0  0  0
    1.8074    5.2205   -4.8649 H   0  0  0  0  0
    1.7920    3.8386   -6.9015 H   0  0  0  0  0
   -0.1562    2.4136   -7.4305 H   0  0  0  0  0
    0.7864    5.9022   -2.9143 H   0  0  0  0  0
    0.0734    7.0810   -1.3162 H   0  0  0  0  0
   -0.5595    6.8856    0.9525 H   0  0  0  0  0
   -1.6351    5.5359    0.5496 H   0  0  0  0  0
   -3.1066    7.1405   -0.7489 H   0  0  0  0  0
   -2.0385    8.4602   -0.2834 H   0  0  0  0  0
   -2.5080    7.9137    2.1546 H   0  0  0  0  0
   -3.5909    6.6391    1.6337 H   0  0  0  0  0
   -5.0195    8.2425    0.4506 H   0  0  0  0  0
   -5.4613    7.5165    2.7895 H   0  0  0  0  0
   -6.2088    9.0454    2.3711 H   0  0  0  0  0
   -3.6638    8.6635    4.0242 H   0  0  0  0  0
   -4.9907   11.3050    3.2314 H   0  0  0  0  0
   -3.5184   11.0965    4.1685 H   0  0  0  0  0
   -2.9865   11.6687    1.8289 H   0  0  0  0  0
   -2.3348   10.1341    2.2772 H   0  0  0  0  0
   -5.8702   10.9131    1.0580 H   0  0  0  0  0
   -5.4629   10.2160   -0.4974 H   0  0  0  0  0
   -4.6033   12.9285    0.5812 H   0  0  0  0  0
   -4.2810   11.6259   -2.1809 H   0  0  0  0  0
   -3.9988   13.4024   -1.7114 H   0  0  0  0  0
   -6.3744    9.8962    4.7726 H   0  0  0  0  0
   -4.9623    9.8610    5.8014 H   0  0  0  0  0
   -4.0445    7.6569    6.6600 H   0  0  0  0  0
   -4.7017    5.4061    7.4799 H   0  0  0  0  0
   -8.4045    5.6725    5.3456 H   0  0  0  0  0
   -7.7869    7.9282    4.5189 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 26  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 60  1  0  0  0
 25 61  1  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 26 63  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 65  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 66  1  0  0  0
 32 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL221903

>  <PubChem CID>
44419340

>  <Formula>
C27H34FN3O2

>  <Molecular Weight>
451.586000

>  <IUPAC Name>
1-(3-acetylphenyl)-3-[3-[(2S,4R)-4-[(4-fluorophenyl)methyl]-1-prop-2-enylpiperidin-2-yl]propyl]urea

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)C1=CC(=CC=C1)NC(=O)NCCCC2CC(CCN2CC=C)CC3=CC=C(C=C3)F

>  <Isomeric SMILES>
CC(=O)C1=CC(=CC=C1)NC(=O)NCCC[C@H]2C[C@@H](CCN2CC=C)CC3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C27H34FN3O2/c1-3-15-31-16-13-22(17-21-9-11-24(28)12-10-21)18-26(31)8-5-14-29-27(33)30-25-7-4-6-23(19-25)20(2)32/h3-4,6-7,9-12,19,22,26H,1,5,8,13-18H2,2H3,(H2,29,30,33)/t22-,26-/m0/s1

>  <InChI Key>
AZOHUEDNMOIDOC-NVQXNPDNSA-N

