
 CHEMBL1288877

103107  0  0  0  0  0  0  0  0999 V2000
    5.6578    7.8603    1.3642 C   0  0  0  0  0
    5.5303    8.0129   -0.1663 C   0  0  0  0  0
    5.5261    6.6107   -0.7757 C   0  0  0  0  0
    4.2072    8.7146   -0.4761 C   0  0  0  0  0
    6.7096    8.8213   -0.5858 N   0  0  0  0  0
    7.0649    9.3647   -2.1393 S   0  0  0  0  0
    5.8183    9.5971   -2.8351 O   0  0  0  0  0
    8.0480   10.4031   -1.9518 O   0  0  0  0  0
    7.8977    8.0311   -2.9295 C   0  0  0  0  0
    7.9450    8.0189   -4.3167 C   0  0  0  0  0
    8.3186    6.8636   -4.9978 C   0  0  0  0  0
    8.5841    5.6922   -4.2824 C   0  0  0  0  0
    8.6033    5.7279   -2.8845 C   0  0  0  0  0
    8.3234    6.9207   -2.2057 C   0  0  0  0  0
    8.6419    4.5256   -2.0269 C   0  0  0  0  0
    7.5677    4.0127   -1.7349 O   0  0  0  0  0
    9.8603    4.1787   -1.4486 N   0  0  0  0  0
    9.8580    3.2281   -0.3417 C   0  0  0  0  0
   10.0655    1.7837   -0.8204 C   0  0  0  0  0
   11.2445    1.6037   -1.8334 C   0  0  0  0  0
   11.1262    2.7397   -2.9023 C   0  0  0  0  0
   11.0621    4.1265   -2.2613 C   0  0  0  0  0
   11.0421    0.2393   -2.5882 C   0  0  0  0  0
   11.4330   -1.0208   -1.7922 C   0  0  0  0  0
   11.4707   -2.2914   -2.5308 N   0  0  0  0  0
   12.0256   -2.1918   -3.8803 C   0  0  0  0  0
   12.4102   -3.5633   -4.4197 C   0  0  0  0  0
   11.4193   -4.6950   -4.1120 C   0  0  0  0  0
   10.4569   -4.4594   -2.9329 C   0  0  0  0  0
   10.1955   -2.9980   -2.5747 C   0  0  0  0  0
   10.7478   -5.2466   -5.3097 N   0  0  0  0  0
   11.0895   -6.6043   -5.7133 C   0  0  0  0  0
   10.4184   -7.5858   -4.8009 C   0  0  0  0  0
    9.3183   -8.2792   -5.1238 C   0  0  0  0  0
    9.7766   -4.5963   -6.0521 C   0  0  0  0  0
    9.1012   -5.1464   -6.9137 O   0  0  0  0  0
    9.6841   -3.2726   -5.7623 O   0  0  0  0  0
    8.8055   -2.5217   -6.6136 C   0  0  0  0  0
    9.5275   -2.0922   -7.8708 C   0  0  0  0  0
    9.4792   -2.8917   -9.0235 C   0  0  0  0  0
   10.1887   -2.5355  -10.1731 C   0  0  0  0  0
   10.9569   -1.3703  -10.1854 C   0  0  0  0  0
   11.0045   -0.5596   -9.0465 C   0  0  0  0  0
   10.2991   -0.9227   -7.8932 C   0  0  0  0  0
   11.6954   -1.0107  -11.3597 C   0  0  0  0  0
   12.2997   -0.7208  -12.3091 N   0  0  0  0  0
   12.6680    1.6699   -1.2380 C   0  0  0  0  0
   12.9267    1.8346    0.1301 C   0  0  0  0  0
   14.2386    1.9102    0.6007 C   0  0  0  0  0
   15.3234    1.8066   -0.2580 C   0  0  0  0  0
   15.0968    1.6153   -1.6140 C   0  0  0  0  0
   13.7869    1.5465   -2.0943 C   0  0  0  0  0
   14.4539    2.0878    1.9109 F   0  0  0  0  0
    8.8372    4.2503   -5.1881 Cl  0  0  0  0  0
    7.6108    9.1006   -5.0320 F   0  0  0  0  0
    5.5776    8.8317    1.8655 H   0  0  0  0  0
    6.6310    7.4339    1.6380 H   0  0  0  0  0
    4.8790    7.2059    1.7701 H   0  0  0  0  0
    6.3909    6.0310   -0.4380 H   0  0  0  0  0
    5.5232    6.6358   -1.8692 H   0  0  0  0  0
    4.6395    6.0465   -0.4638 H   0  0  0  0  0
    4.2164    9.7573   -0.1458 H   0  0  0  0  0
    3.3741    8.2077    0.0264 H   0  0  0  0  0
    3.9753    8.6963   -1.5447 H   0  0  0  0  0
    7.0581    9.4950    0.0998 H   0  0  0  0  0
    8.3274    6.8737   -6.0845 H   0  0  0  0  0
    8.3152    6.9291   -1.1189 H   0  0  0  0  0
    8.9139    3.3029    0.2117 H   0  0  0  0  0
   10.6490    3.5374    0.3484 H   0  0  0  0  0
   10.1740    1.1195    0.0451 H   0  0  0  0  0
    9.1312    1.4793   -1.3125 H   0  0  0  0  0
   11.9427    2.7175   -3.6304 H   0  0  0  0  0
   10.2093    2.5602   -3.4750 H   0  0  0  0  0
   11.9268    4.3273   -1.6197 H   0  0  0  0  0
   11.0494    4.8965   -3.0355 H   0  0  0  0  0
   11.6264    0.2866   -3.5131 H   0  0  0  0  0
    9.9961    0.1436   -2.9106 H   0  0  0  0  0
   10.7916   -1.1146   -0.9068 H   0  0  0  0  0
   12.4444   -0.8988   -1.3921 H   0  0  0  0  0
   12.9344   -1.5766   -3.8726 H   0  0  0  0  0
   11.3203   -1.7054   -4.5648 H   0  0  0  0  0
   12.6093   -3.4913   -5.4961 H   0  0  0  0  0
   13.3721   -3.8302   -3.9594 H   0  0  0  0  0
   12.0632   -5.5204   -3.7741 H   0  0  0  0  0
    9.5039   -4.9789   -3.0885 H   0  0  0  0  0
   10.9074   -4.9327   -2.0476 H   0  0  0  0  0
    9.4926   -2.5322   -3.2739 H   0  0  0  0  0
    9.7123   -2.9860   -1.5894 H   0  0  0  0  0
   12.1783   -6.7250   -5.6730 H   0  0  0  0  0
   10.8010   -6.7817   -6.7559 H   0  0  0  0  0
   10.8810   -7.7523   -3.8320 H   0  0  0  0  0
    8.8235   -8.1385   -6.0812 H   0  0  0  0  0
    8.8799   -8.9873   -4.4284 H   0  0  0  0  0
    8.4905   -1.6339   -6.0527 H   0  0  0  0  0
    7.8847   -3.0727   -6.8417 H   0  0  0  0  0
    8.8932   -3.8103   -9.0313 H   0  0  0  0  0
   10.1468   -3.1843  -11.0465 H   0  0  0  0  0
   11.5951    0.3540   -9.0456 H   0  0  0  0  0
   10.3592   -0.2901   -7.0103 H   0  0  0  0  0
   12.1378    1.9055    0.8696 H   0  0  0  0  0
   16.3330    1.8665    0.1345 H   0  0  0  0  0
   15.9326    1.5154   -2.3017 H   0  0  0  0  0
   13.6523    1.3805   -3.1621 H   0  0  0  0  0
  1  2  1  0  0  0
  1 56  1  0  0  0
  1 57  1  0  0  0
  1 58  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 59  1  0  0  0
  3 60  1  0  0  0
  3 61  1  0  0  0
  4 62  1  0  0  0
  4 63  1  0  0  0
  4 64  1  0  0  0
  5  6  1  0  0  0
  5 65  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 55  1  0  0  0
 11 12  2  0  0  0
 11 66  1  0  0  0
 12 13  1  0  0  0
 12 54  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 67  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 68  1  0  0  0
 18 69  1  0  0  0
 19 20  1  0  0  0
 19 70  1  0  0  0
 19 71  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 72  1  0  0  0
 21 73  1  0  0  0
 22 74  1  0  0  0
 22 75  1  0  0  0
 23 24  1  0  0  0
 23 76  1  0  0  0
 23 77  1  0  0  0
 24 25  1  0  0  0
 24 78  1  0  0  0
 24 79  1  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 80  1  0  0  0
 26 81  1  0  0  0
 27 28  1  0  0  0
 27 82  1  0  0  0
 27 83  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 28 84  1  0  0  0
 29 30  1  0  0  0
 29 85  1  0  0  0
 29 86  1  0  0  0
 30 87  1  0  0  0
 30 88  1  0  0  0
 31 35  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 89  1  0  0  0
 32 90  1  0  0  0
 33 34  2  0  0  0
 33 91  1  0  0  0
 34 92  1  0  0  0
 34 93  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 94  1  0  0  0
 38 95  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 96  1  0  0  0
 41 42  2  0  0  0
 41 97  1  0  0  0
 42 43  1  0  0  0
 42 45  1  0  0  0
 43 44  2  0  0  0
 43 98  1  0  0  0
 44 99  1  0  0  0
 45 46  3  0  0  0
 47 48  2  0  0  0
 47 52  1  0  0  0
 48 49  1  0  0  0
 48100  1  0  0  0
 49 50  2  0  0  0
 49 53  1  0  0  0
 50 51  1  0  0  0
 50101  1  0  0  0
 51 52  2  0  0  0
 51102  1  0  0  0
 52103  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1288877

>  <PubChem CID>
52943390

>  <Formula>
C41H48ClF2N5O5S

>  <Molecular Weight>
796.372000

>  <IUPAC Name>
(4-cyanophenyl)methyl N-[1-[2-[1-[5-(tert-butylsulfamoyl)-2-chloro-4-fluorobenzoyl]-4-(3-fluorophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-N-prop-2-enylcarbamate

>  <XlogP>
7.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)(C)NS(=O)(=O)C1=C(C=C(C(=C1)C(=O)N2CCC(CC2)(CCN3CCC(CC3)N(CC=C)C(=O)OCC4=CC=C(C=C4)C#N)C5=CC(=CC=C5)F)Cl)F

>  <Isomeric SMILES>
CC(C)(C)NS(=O)(=O)C1=C(C=C(C(=C1)C(=O)N2CCC(CC2)(CCN3CCC(CC3)N(CC=C)C(=O)OCC4=CC=C(C=C4)C#N)C5=CC(=CC=C5)F)Cl)F

>  <InChI Std. ID>
InChI=1S/C41H48ClF2N5O5S/c1-5-18-49(39(51)54-28-30-11-9-29(27-45)10-12-30)33-13-19-47(20-14-33)21-15-41(31-7-6-8-32(43)24-31)16-22-48(23-17-41)38(50)34-25-37(36(44)26-35(34)42)55(52,53)46-40(2,3)4/h5-12,24-26,33,46H,1,13-23,28H2,2-4H3

>  <InChI Key>
AZQCDWRVDDHOEL-UHFFFAOYSA-N

