
 CHEMBL518261

 76 80  0  0  0  0  0  0  0  0999 V2000
   -3.0686    3.4688   -4.9381 C   0  0  0  0  0
   -1.9776    3.0625   -3.9398 C   0  0  0  0  0
   -0.7617    2.3988   -4.6430 C   0  0  0  0  0
   -0.0213    3.3592   -5.4883 N   0  0  0  0  0
    0.4139    4.4929   -4.6394 C   0  0  0  0  0
   -0.7522    5.1664   -3.8647 C   0  0  0  0  0
   -1.5730    4.2077   -3.0940 N   0  0  0  0  0
   -0.2001    6.2169   -2.8985 C   0  0  0  0  0
    1.1569    2.7589   -6.1384 C   0  0  0  0  0
    0.8990    1.6196   -7.1034 C   0  0  0  0  0
   -0.2954    1.4567   -7.8059 C   0  0  0  0  0
   -0.4826    0.3516   -8.6510 C   0  0  0  0  0
    0.5282   -0.5994   -8.8859 C   0  0  0  0  0
    1.7433   -0.3728   -8.2289 C   0  0  0  0  0
    1.9263    0.7044   -7.3506 C   0  0  0  0  0
    0.2828   -1.7069   -9.6979 N   0  0  0  0  0
   -0.4768   -1.4321  -10.9360 C   0  0  0  0  0
    0.0873   -2.3723  -11.9942 C   0  0  0  0  0
    1.4641   -2.7352  -11.4642 C   0  0  0  0  0
    1.2654   -2.7962   -9.9436 C   0  0  0  0  0
    0.6968   -4.1861   -9.5088 C   0  0  0  0  0
    0.1321   -4.9275  -10.3210 O   0  0  0  0  0
    0.8569   -4.5843   -8.1815 N   0  0  0  0  0
    0.3726   -5.8899   -7.7547 C   0  0  0  0  0
   -0.6969   -5.7533   -6.6702 C   0  0  0  0  0
   -0.4165   -4.5941   -5.6933 C   0  0  0  0  0
    1.0603   -4.1906   -5.7286 C   0  0  0  0  0
    1.4641   -3.7606   -7.1393 C   0  0  0  0  0
   -1.2267   -3.4305   -6.0656 N   0  0  0  0  0
   -2.2359   -2.9226   -5.2650 C   0  0  0  0  0
   -2.1603   -2.9007   -3.8705 C   0  0  0  0  0
   -3.1942   -2.3516   -3.1162 C   0  0  0  0  0
   -4.3216   -1.8150   -3.7215 C   0  0  0  0  0
   -4.4098   -1.8148   -5.1093 C   0  0  0  0  0
   -3.3679   -2.3551   -5.8706 C   0  0  0  0  0
   -3.0925   -2.3330   -1.7797 F   0  0  0  0  0
   -3.9170    3.9306   -4.4209 H   0  0  0  0  0
   -3.4454    2.5877   -5.4691 H   0  0  0  0  0
   -2.7099    4.1764   -5.6927 H   0  0  0  0  0
   -2.4219    2.3150   -3.2706 H   0  0  0  0  0
   -1.1394    1.5594   -5.2359 H   0  0  0  0  0
   -0.0958    1.9726   -3.8801 H   0  0  0  0  0
    1.1702    4.1491   -3.9185 H   0  0  0  0  0
    0.8927    5.2533   -5.2698 H   0  0  0  0  0
   -1.3974    5.6877   -4.5821 H   0  0  0  0  0
   -1.0008    3.8394   -2.3342 H   0  0  0  0  0
    0.4478    5.7642   -2.1388 H   0  0  0  0  0
   -1.0120    6.7400   -2.3813 H   0  0  0  0  0
    0.3895    6.9667   -3.4370 H   0  0  0  0  0
    1.8580    2.4107   -5.3673 H   0  0  0  0  0
    1.6729    3.5364   -6.7178 H   0  0  0  0  0
   -1.1100    2.1656   -7.6743 H   0  0  0  0  0
   -1.4599    0.2348   -9.1135 H   0  0  0  0  0
    2.5940   -1.0292   -8.3654 H   0  0  0  0  0
    2.8880    0.8148   -6.8542 H   0  0  0  0  0
   -0.3382   -0.3988  -11.2781 H   0  0  0  0  0
   -1.5472   -1.6104  -10.7839 H   0  0  0  0  0
   -0.5467   -3.2600  -12.0899 H   0  0  0  0  0
    0.1350   -1.8992  -12.9797 H   0  0  0  0  0
    1.8409   -3.6678  -11.8948 H   0  0  0  0  0
    2.1729   -1.9348  -11.7104 H   0  0  0  0  0
    2.2397   -2.6700   -9.4676 H   0  0  0  0  0
    1.2376   -6.4437   -7.3680 H   0  0  0  0  0
   -0.0212   -6.4772   -8.5904 H   0  0  0  0  0
   -1.6830   -5.6340   -7.1366 H   0  0  0  0  0
   -0.7360   -6.6989   -6.1145 H   0  0  0  0  0
   -0.6656   -4.9420   -4.6849 H   0  0  0  0  0
    1.2628   -3.3738   -5.0252 H   0  0  0  0  0
    1.6758   -5.0410   -5.4093 H   0  0  0  0  0
    1.1551   -2.7298   -7.2841 H   0  0  0  0  0
    2.5521   -3.8072   -7.2568 H   0  0  0  0  0
   -1.3735   -3.3263   -7.0697 H   0  0  0  0  0
   -1.2884   -3.2754   -3.3480 H   0  0  0  0  0
   -5.1147   -1.3962   -3.1115 H   0  0  0  0  0
   -5.2816   -1.3946   -5.6028 H   0  0  0  0  0
   -3.4511   -2.3384   -6.9559 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 45  1  0  0  0
  7 46  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 12 13  2  0  0  0
 12 53  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 54  1  0  0  0
 15 55  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 17 57  1  0  0  0
 18 19  1  0  0  0
 18 58  1  0  0  0
 18 59  1  0  0  0
 19 20  1  0  0  0
 19 60  1  0  0  0
 19 61  1  0  0  0
 20 21  1  0  0  0
 20 62  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 63  1  0  0  0
 24 64  1  0  0  0
 25 26  1  0  0  0
 25 65  1  0  0  0
 25 66  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 26 67  1  0  0  0
 27 28  1  0  0  0
 27 68  1  0  0  0
 27 69  1  0  0  0
 28 70  1  0  0  0
 28 71  1  0  0  0
 29 30  1  0  0  0
 29 72  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 73  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 33 74  1  0  0  0
 34 35  2  0  0  0
 34 75  1  0  0  0
 35 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL518261

>  <PubChem CID>
44570608

>  <Formula>
C29H40FN5O

>  <Molecular Weight>
493.671000

>  <IUPAC Name>
[1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrrolidin-2-yl]-[4-(3-fluoroanilino)piperidin-1-yl]methanone

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CN(CC(N1)C)CC2=CC=C(C=C2)N3CCCC3C(=O)N4CCC(CC4)NC5=CC(=CC=C5)F

>  <Isomeric SMILES>
C[C@@H]1CN(C[C@@H](N1)C)CC2=CC=C(C=C2)N3CCCC3C(=O)N4CCC(CC4)NC5=CC(=CC=C5)F

>  <InChI Std. ID>
InChI=1S/C29H40FN5O/c1-21-18-33(19-22(2)31-21)20-23-8-10-27(11-9-23)35-14-4-7-28(35)29(36)34-15-12-25(13-16-34)32-26-6-3-5-24(30)17-26/h3,5-6,8-11,17,21-22,25,28,31-32H,4,7,12-16,18-20H2,1-2H3/t21-,22+,28?

>  <InChI Key>
HAVGWTMIBHZYEA-UXCHGGSFSA-N

