
 CHEMBL304947

 94 98  0  0  0  0  0  0  0  0999 V2000
    2.0372    4.7029   -4.5965 C   0  0  0  0  0
    3.1064    5.2528   -3.6664 C   0  0  0  0  0
    3.5366    4.2187   -2.6249 C   0  0  0  0  0
    4.6362    4.7766   -1.7206 C   0  0  0  0  0
    4.9968    3.8301   -0.6194 C   0  0  0  0  0
    6.0627    3.0451   -0.6251 N   0  0  0  0  0
    6.0305    2.3683    0.5647 C   0  0  0  0  0
    6.8655    1.3854    1.0998 C   0  0  0  0  0
    6.5389    0.8064    2.3458 C   0  0  0  0  0
    5.3615    1.2563    2.9802 C   0  0  0  0  0
    4.5867    2.2862    2.5267 N   0  0  0  0  0
    4.9486    2.7583    1.3244 C   0  0  0  0  0
    4.2793    3.6740    0.5527 N   0  0  0  0  0
    3.1031    4.4099    0.9896 C   0  0  0  0  0
    1.7865    3.6584    0.9726 C   0  0  0  0  0
    1.6636    2.2643    0.8963 C   0  0  0  0  0
    0.4149    1.6411    1.0239 C   0  0  0  0  0
   -0.7484    2.3941    1.2224 C   0  0  0  0  0
   -0.6335    3.7894    1.2684 C   0  0  0  0  0
    0.6127    4.4105    1.1469 C   0  0  0  0  0
   -2.0469    1.7484    1.4562 C   0  0  0  0  0
   -2.2649    1.1460    2.7132 C   0  0  0  0  0
   -3.5093    0.6213    3.0677 C   0  0  0  0  0
   -4.5696    0.6887    2.1723 C   0  0  0  0  0
   -4.3795    1.2602    0.9148 C   0  0  0  0  0
   -3.1221    1.7744    0.5489 C   0  0  0  0  0
   -2.9378    2.4986   -1.0681 S   0  0  0  0  0
   -3.3648    3.8758   -0.9471 O   0  0  0  0  0
   -1.6517    2.1494   -1.6224 O   0  0  0  0  0
   -4.1058    1.7513   -1.9805 N   0  0  0  0  0
   -4.0571    0.5959   -2.7721 C   0  0  0  0  0
   -4.9905    0.4008   -3.5432 O   0  0  0  0  0
   -2.9535   -0.4217   -2.6203 C   0  0  0  0  0
   -3.3787   -1.5619   -1.6986 C   0  0  0  0  0
   -2.2861   -2.6247   -1.5701 C   0  0  0  0  0
   -1.0248   -2.1408   -0.8560 C   0  0  0  0  0
   -0.3074   -3.4271   -0.4627 C   0  0  0  0  0
   -1.3923   -4.4983   -0.3493 C   0  0  0  0  0
   -2.7068   -3.8098   -0.7040 C   0  0  0  0  0
    4.6951    0.5497    4.1202 C   0  0  0  0  0
    7.4041   -0.2495    2.7070 N   0  0  0  0  0
    7.7784   -0.9092    3.8302 C   0  0  0  0  0
    8.4735   -1.9205    3.6691 O   0  0  0  0  0
    7.4987   -0.4249    5.2288 C   0  0  0  0  0
    6.7095   -1.4856    5.9985 C   0  0  0  0  0
    6.3564   -1.0401    7.4147 C   0  0  0  0  0
    5.5074   -2.0885    8.1198 C   0  0  0  0  0
    1.1528    4.3850   -4.0354 H   0  0  0  0  0
    2.4139    3.8446   -5.1619 H   0  0  0  0  0
    1.7272    5.4709   -5.3124 H   0  0  0  0  0
    2.7163    6.1444   -3.1613 H   0  0  0  0  0
    3.9717    5.5695   -4.2602 H   0  0  0  0  0
    3.8977    3.3123   -3.1276 H   0  0  0  0  0
    2.6654    3.9214   -2.0293 H   0  0  0  0  0
    4.3437    5.7472   -1.3055 H   0  0  0  0  0
    5.5333    4.9660   -2.3241 H   0  0  0  0  0
    7.7308    1.0754    0.5247 H   0  0  0  0  0
    3.0150    5.3029    0.3637 H   0  0  0  0  0
    3.3075    4.7501    2.0125 H   0  0  0  0  0
    2.5328    1.6244    0.7672 H   0  0  0  0  0
    0.3637    0.5550    0.9830 H   0  0  0  0  0
   -1.5154    4.4081    1.4276 H   0  0  0  0  0
    0.6598    5.4958    1.2177 H   0  0  0  0  0
   -1.4588    1.1172    3.4468 H   0  0  0  0  0
   -3.6531    0.1847    4.0534 H   0  0  0  0  0
   -5.5472    0.3064    2.4573 H   0  0  0  0  0
   -5.2308    1.3175    0.2417 H   0  0  0  0  0
   -4.8651    2.3856   -2.2192 H   0  0  0  0  0
   -2.0264    0.0270   -2.2773 H   0  0  0  0  0
   -2.7435   -0.8175   -3.6222 H   0  0  0  0  0
   -4.2918   -2.0272   -2.0919 H   0  0  0  0  0
   -3.6390   -1.1659   -0.7104 H   0  0  0  0  0
   -2.0171   -2.9937   -2.5695 H   0  0  0  0  0
   -1.2827   -1.5685    0.0437 H   0  0  0  0  0
   -0.3957   -1.5079   -1.4891 H   0  0  0  0  0
    0.4135   -3.7115   -1.2383 H   0  0  0  0  0
    0.2481   -3.3052    0.4724 H   0  0  0  0  0
   -1.1844   -5.3123   -1.0535 H   0  0  0  0  0
   -1.4300   -4.9346    0.6539 H   0  0  0  0  0
   -3.3929   -4.4841   -1.2261 H   0  0  0  0  0
   -3.2039   -3.4670    0.2118 H   0  0  0  0  0
    4.8013   -0.5308    4.0209 H   0  0  0  0  0
    3.6159    0.7480    4.1083 H   0  0  0  0  0
    5.0586    0.9116    5.0822 H   0  0  0  0  0
    7.9306   -0.6401    1.9301 H   0  0  0  0  0
    7.0398    0.5606    5.2362 H   0  0  0  0  0
    8.4744   -0.2838    5.7129 H   0  0  0  0  0
    7.2970   -2.4116    6.0494 H   0  0  0  0  0
    5.7953   -1.7491    5.4572 H   0  0  0  0  0
    5.8066   -0.0928    7.3871 H   0  0  0  0  0
    7.2738   -0.8705    7.9896 H   0  0  0  0  0
    4.5586   -2.2408    7.5944 H   0  0  0  0  0
    5.2812   -1.7720    9.1425 H   0  0  0  0  0
    6.0287   -3.0501    8.1680 H   0  0  0  0  0
  1  2  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  2  3  1  0  0  0
  2 51  1  0  0  0
  2 52  1  0  0  0
  3  4  1  0  0  0
  3 53  1  0  0  0
  3 54  1  0  0  0
  4  5  1  0  0  0
  4 55  1  0  0  0
  4 56  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 57  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 58  1  0  0  0
 14 59  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 60  1  0  0  0
 17 18  2  0  0  0
 17 61  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 62  1  0  0  0
 20 63  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 64  1  0  0  0
 23 24  2  0  0  0
 23 65  1  0  0  0
 24 25  1  0  0  0
 24 66  1  0  0  0
 25 26  2  0  0  0
 25 67  1  0  0  0
 26 27  1  0  0  0
 27 30  1  0  0  0
 27 29  2  0  0  0
 27 28  2  0  0  0
 30 31  1  0  0  0
 30 68  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 69  1  0  0  0
 33 70  1  0  0  0
 34 35  1  0  0  0
 34 71  1  0  0  0
 34 72  1  0  0  0
 35 39  1  0  0  0
 35 36  1  0  0  0
 35 73  1  0  0  0
 36 37  1  0  0  0
 36 74  1  0  0  0
 36 75  1  0  0  0
 37 38  1  0  0  0
 37 76  1  0  0  0
 37 77  1  0  0  0
 38 39  1  0  0  0
 38 78  1  0  0  0
 38 79  1  0  0  0
 39 80  1  0  0  0
 39 81  1  0  0  0
 40 82  1  0  0  0
 40 83  1  0  0  0
 40 84  1  0  0  0
 41 42  1  0  0  0
 41 85  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 45  1  0  0  0
 44 86  1  0  0  0
 44 87  1  0  0  0
 45 46  1  0  0  0
 45 88  1  0  0  0
 45 89  1  0  0  0
 46 47  1  0  0  0
 46 90  1  0  0  0
 46 91  1  0  0  0
 47 92  1  0  0  0
 47 93  1  0  0  0
 47 94  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL304947

>  <PubChem CID>
19754061

>  <Formula>
C37H47N5O4S

>  <Molecular Weight>
657.874000

>  <IUPAC Name>
N-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]-5-methylimidazo[4,5-b]pyridin-6-yl]pentanamide

>  <XlogP>
7.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC2=CC(=C(N=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)CCC5CCCC5)C)NC(=O)CCCC

>  <Isomeric SMILES>
CCCCC1=NC2=CC(=C(N=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)CCC5CCCC5)C)NC(=O)CCCC

>  <InChI Std. ID>
InChI=1S/C37H47N5O4S/c1-4-6-16-34-39-32-24-31(40-35(43)17-7-5-2)26(3)38-37(32)42(34)25-28-18-21-29(22-19-28)30-14-10-11-15-33(30)47(45,46)41-36(44)23-20-27-12-8-9-13-27/h10-11,14-15,18-19,21-22,24,27H,4-9,12-13,16-17,20,23,25H2,1-3H3,(H,40,43)(H,41,44)

>  <InChI Key>
ATGXSSDWXHYYIZ-UHFFFAOYSA-N

