
 CHEMBL165456

 93 99  0  0  0  0  0  0  0  0999 V2000
    5.2480    2.7326   -0.9036 C   0  0  0  0  0
    4.5491    1.5280   -0.3461 C   0  0  0  0  0
    3.2600    1.6454    0.1844 C   0  0  0  0  0
    2.5930    0.5255    0.6923 C   0  0  0  0  0
    3.2421   -0.7169    0.6895 C   0  0  0  0  0
    4.5136   -0.8715    0.1237 C   0  0  0  0  0
    5.1533    0.2638   -0.3988 C   0  0  0  0  0
    5.1815   -2.1811    0.0883 C   0  0  0  0  0
    4.7195   -3.4749   -0.1702 C   0  0  0  0  0
    5.8546   -4.3566   -0.0487 C   0  0  0  0  0
    6.9495   -3.5910    0.3212 C   0  0  0  0  0
    6.5246   -2.2907    0.3826 N   0  0  0  0  0
    8.2059   -4.1435    0.5756 C   0  0  0  0  0
    8.3503   -5.5330    0.4415 C   0  0  0  0  0
    7.2973   -6.3665    0.0310 C   0  0  0  0  0
    6.0517   -5.7487   -0.1994 C   0  0  0  0  0
    7.4706   -7.8961   -0.1484 C   0  0  0  0  0
    6.7783   -8.4123   -1.4283 C   0  0  0  0  0
    8.9737   -8.2541   -0.4109 C   0  0  0  0  0
    7.0906   -8.6516    1.1795 C   0  0  0  0  0
    7.9855   -8.8508    2.0165 O   0  0  0  0  0
    5.7973   -9.0588    1.4861 N   0  0  0  0  0
    4.5949   -8.9622    0.6571 C   0  0  0  0  0
    3.3925   -9.6081    1.3740 C   0  0  0  0  0
    3.7374  -11.0820    1.6431 C   0  0  0  0  0
    5.0310  -11.1648    2.4679 C   0  0  0  0  0
    5.5506   -9.7476    2.7732 C   0  0  0  0  0
    4.4743   -8.9659    3.5467 C   0  0  0  0  0
    3.1835   -8.8982    2.7204 C   0  0  0  0  0
    3.2856   -3.8912   -0.4690 C   0  0  0  0  0
    3.1513   -4.7134   -1.7550 C   0  0  0  0  0
    2.6796   -4.6059    0.7687 C   0  0  0  0  0
    1.2400   -4.8887    0.6486 N   0  0  0  0  0
    0.7177   -5.4074    1.9199 C   0  0  0  0  0
   -0.7603   -5.8012    1.8029 C   0  0  0  0  0
   -1.2974   -6.3210    3.1199 C   0  0  0  0  0
   -1.1876   -7.6867    3.4412 C   0  0  0  0  0
   -1.6671   -8.0828    4.6686 C   0  0  0  0  0
   -2.2375   -7.1869    5.5691 C   0  0  0  0  0
   -2.3587   -5.8471    5.2914 C   0  0  0  0  0
   -1.8773   -5.4153    4.0489 C   0  0  0  0  0
   -2.6134   -7.8990    6.7032 N   0  0  0  0  0
   -2.2796   -9.2483    6.5192 C   0  0  0  0  0
   -2.4635  -10.1592    7.3084 O   0  0  0  0  0
   -1.6914   -9.3469    5.2494 N   0  0  0  0  0
    1.2140    0.6647    1.2661 C   0  0  0  0  0
    6.3337    2.5896   -0.9112 H   0  0  0  0  0
    5.0433    3.6154   -0.2884 H   0  0  0  0  0
    4.9110    2.9238   -1.9267 H   0  0  0  0  0
    2.7698    2.6171    0.2019 H   0  0  0  0  0
    2.7386   -1.5714    1.1338 H   0  0  0  0  0
    6.1331    0.1688   -0.8620 H   0  0  0  0  0
    7.1135   -1.5146    0.6465 H   0  0  0  0  0
    9.0473   -3.5285    0.8789 H   0  0  0  0  0
    9.3321   -5.9405    0.6709 H   0  0  0  0  0
    5.2019   -6.3339   -0.5090 H   0  0  0  0  0
    5.7379   -8.1023   -1.5344 H   0  0  0  0  0
    6.8036   -9.5073   -1.4738 H   0  0  0  0  0
    7.2820   -8.0324   -2.3266 H   0  0  0  0  0
    9.6271   -8.0345    0.4406 H   0  0  0  0  0
    9.3715   -7.7124   -1.2777 H   0  0  0  0  0
    9.0858   -9.3281   -0.6079 H   0  0  0  0  0
    4.7670   -9.4882   -0.2833 H   0  0  0  0  0
    4.3811   -7.9130    0.4638 H   0  0  0  0  0
    2.4911   -9.5311    0.7567 H   0  0  0  0  0
    3.8682  -11.6182    0.6953 H   0  0  0  0  0
    2.9173  -11.5774    2.1754 H   0  0  0  0  0
    4.8431  -11.7116    3.3992 H   0  0  0  0  0
    5.7859  -11.7314    1.9094 H   0  0  0  0  0
    6.4573   -9.8143    3.3815 H   0  0  0  0  0
    4.2729   -9.4456    4.5118 H   0  0  0  0  0
    4.8255   -7.9493    3.7614 H   0  0  0  0  0
    2.3560   -9.3592    3.2728 H   0  0  0  0  0
    2.9104   -7.8508    2.5565 H   0  0  0  0  0
    2.6994   -2.9834   -0.6516 H   0  0  0  0  0
    3.4784   -5.7481   -1.6253 H   0  0  0  0  0
    3.7347   -4.2718   -2.5701 H   0  0  0  0  0
    2.1059   -4.7498   -2.0805 H   0  0  0  0  0
    2.8446   -3.9700    1.6486 H   0  0  0  0  0
    3.2158   -5.5454    0.9537 H   0  0  0  0  0
    1.0906   -5.5741   -0.0909 H   0  0  0  0  0
    0.8290   -4.6432    2.6995 H   0  0  0  0  0
    1.2974   -6.2823    2.2335 H   0  0  0  0  0
   -0.8902   -6.5710    1.0313 H   0  0  0  0  0
   -1.3599   -4.9410    1.4785 H   0  0  0  0  0
   -0.7432   -8.3994    2.7569 H   0  0  0  0  0
   -2.8003   -5.1520    5.9949 H   0  0  0  0  0
   -1.9500   -4.3578    3.7963 H   0  0  0  0  0
   -3.0521   -7.5373    7.5336 H   0  0  0  0  0
   -1.3553  -10.2089    4.8546 H   0  0  0  0  0
    0.7180   -0.3084    1.3489 H   0  0  0  0  0
    0.5923    1.2904    0.6168 H   0  0  0  0  0
    1.2633    1.1165    2.2611 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 50  1  0  0  0
  4  5  2  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 51  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 52  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 12 53  1  0  0  0
 13 14  2  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 14 55  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 56  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 57  1  0  0  0
 18 58  1  0  0  0
 18 59  1  0  0  0
 19 60  1  0  0  0
 19 61  1  0  0  0
 19 62  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 63  1  0  0  0
 23 64  1  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 24 65  1  0  0  0
 25 26  1  0  0  0
 25 66  1  0  0  0
 25 67  1  0  0  0
 26 27  1  0  0  0
 26 68  1  0  0  0
 26 69  1  0  0  0
 27 28  1  0  0  0
 27 70  1  0  0  0
 28 29  1  0  0  0
 28 71  1  0  0  0
 28 72  1  0  0  0
 29 73  1  0  0  0
 29 74  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 30 75  1  0  0  0
 31 76  1  0  0  0
 31 77  1  0  0  0
 31 78  1  0  0  0
 32 33  1  0  0  0
 32 79  1  0  0  0
 32 80  1  0  0  0
 33 34  1  0  0  0
 33 81  1  0  0  0
 34 35  1  0  0  0
 34 82  1  0  0  0
 34 83  1  0  0  0
 35 36  1  0  0  0
 35 84  1  0  0  0
 35 85  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 86  1  0  0  0
 38 39  2  0  0  0
 38 45  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 40 87  1  0  0  0
 41 88  1  0  0  0
 42 43  1  0  0  0
 42 89  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 90  1  0  0  0
 46 91  1  0  0  0
 46 92  1  0  0  0
 46 93  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL165456

>  <PubChem CID>
44380512

>  <Formula>
C39H47N5O2

>  <Molecular Weight>
617.838000

>  <IUPAC Name>
5-[2-[[(2S)-2-[5-[1-(3-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-1H-indol-3-yl]propyl]amino]ethyl]-1,3-dihydrobenzimidazol-2-one

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=CC(=C1)C2=C(C3=C(N2)C=CC(=C3)C(C)(C)C(=O)N4CC5CCC4CC5)C(C)CNCCC6=CC7=C(C=C6)NC(=O)N7)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)C2=C(C3=C(N2)C=CC(=C3)C(C)(C)C(=O)N4CC5CCC4CC5)[C@H](C)CNCCC6=CC7=C(C=C6)NC(=O)N7)C

>  <InChI Std. ID>
InChI=1S/C39H47N5O2/c1-23-16-24(2)18-28(17-23)36-35(25(3)21-40-15-14-26-8-12-33-34(19-26)43-38(46)42-33)31-20-29(9-13-32(31)41-36)39(4,5)37(45)44-22-27-6-10-30(44)11-7-27/h8-9,12-13,16-20,25,27,30,40-41H,6-7,10-11,14-15,21-22H2,1-5H3,(H2,42,43,46)/t25-,27?,30?/m1/s1

>  <InChI Key>
BJVCQEYCSAMXNW-WUXOVTSDSA-N

