
 CHEMBL297927

 88 91  0  0  0  0  0  0  0  0999 V2000
    1.6233    4.1606    1.8064 C   0  0  0  0  0
    3.0394    4.1876    2.3540 C   0  0  0  0  0
    3.9518    3.9462    1.2727 O   0  0  0  0  0
    4.3050    2.6444    1.0642 C   0  0  0  0  0
    4.0453    1.7298    1.8387 O   0  0  0  0  0
    5.0314    2.4625   -0.2830 C   0  0  0  0  0
    4.6210    1.0659   -0.8203 C   0  0  0  0  0
    4.4839    3.4645   -1.3337 C   0  0  0  0  0
    6.5551    2.6147   -0.1037 C   0  0  0  0  0
    7.1443    3.8971   -0.0359 C   0  0  0  0  0
    8.5485    4.0569    0.0382 C   0  0  0  0  0
    9.3372    2.9180    0.0882 C   0  0  0  0  0
    8.8013    1.6299    0.0908 C   0  0  0  0  0
    7.4082    1.5032   -0.0042 C   0  0  0  0  0
   10.6416    3.3366    0.1382 N   0  0  0  0  0
   10.7369    4.7125    0.0882 C   0  0  0  0  0
    9.4280    5.1945    0.0780 C   0  0  0  0  0
    8.9607    6.6231    0.0818 C   0  0  0  0  0
    8.4821    7.0457    1.4805 C   0  0  0  0  0
    7.9941    8.4313    1.4946 N   0  0  0  0  0
    7.5561    8.7958    2.8435 C   0  0  0  0  0
    6.9678   10.2076    2.8459 C   0  0  0  0  0
    6.5261   10.6039    4.2555 C   0  0  0  0  0
    5.9105   12.0042    4.2829 C   0  0  0  0  0
    5.4981   12.3821    5.6843 C   0  0  0  0  0
    6.3950   13.0395    6.5387 C   0  0  0  0  0
    6.0350   13.3312    7.8568 C   0  0  0  0  0
    4.7793   12.9545    8.3269 C   0  0  0  0  0
    3.8812   12.2982    7.4879 C   0  0  0  0  0
    4.2348   12.0197    6.1683 C   0  0  0  0  0
    4.4231   13.1604    9.6873 N   0  0  0  0  0
    4.6487   11.8765   10.7620 S   0  0  0  0  0
    3.8943   12.2114   11.9520 O   0  0  0  0  0
    4.4665   10.6131   10.0872 O   0  0  0  0  0
    6.3685   12.0571   11.1841 C   0  0  0  0  0
   12.0487    5.3775    0.0702 C   0  0  0  0  0
   12.2840    6.5521    0.7939 C   0  0  0  0  0
   13.5368    7.1842    0.7719 C   0  0  0  0  0
   14.5730    6.6235    0.0184 C   0  0  0  0  0
   14.3726    5.4384   -0.6973 C   0  0  0  0  0
   13.1065    4.8353   -0.6791 C   0  0  0  0  0
   15.4927    4.8541   -1.5066 C   0  0  0  0  0
   13.7356    8.4756    1.5092 C   0  0  0  0  0
    0.8927    4.3723    2.5915 H   0  0  0  0  0
    1.3942    3.1851    1.3645 H   0  0  0  0  0
    1.5087    4.9022    1.0082 H   0  0  0  0  0
    3.1632    3.4685    3.1711 H   0  0  0  0  0
    3.2641    5.1802    2.7569 H   0  0  0  0  0
    4.8581    0.2598   -0.1166 H   0  0  0  0  0
    5.1174    0.8411   -1.7715 H   0  0  0  0  0
    3.5379    1.0124   -0.9872 H   0  0  0  0  0
    4.6277    4.5120   -1.0492 H   0  0  0  0  0
    3.4035    3.3342   -1.4729 H   0  0  0  0  0
    4.9695    3.3217   -2.3061 H   0  0  0  0  0
    6.5314    4.7927   -0.0616 H   0  0  0  0  0
    9.4342    0.7503    0.1504 H   0  0  0  0  0
    7.0125    0.4902   -0.0060 H   0  0  0  0  0
   11.4342    2.7145    0.1966 H   0  0  0  0  0
    8.1393    6.7315   -0.6385 H   0  0  0  0  0
    9.7550    7.2919   -0.2681 H   0  0  0  0  0
    9.3068    6.9382    2.1953 H   0  0  0  0  0
    7.6807    6.3728    1.8109 H   0  0  0  0  0
    7.2111    8.5171    0.8467 H   0  0  0  0  0
    8.4082    8.7558    3.5326 H   0  0  0  0  0
    6.7977    8.0885    3.2012 H   0  0  0  0  0
    6.1083   10.2546    2.1655 H   0  0  0  0  0
    7.7133   10.9243    2.4797 H   0  0  0  0  0
    7.3890   10.5634    4.9329 H   0  0  0  0  0
    5.7993    9.8714    4.6302 H   0  0  0  0  0
    5.0369   12.0485    3.6204 H   0  0  0  0  0
    6.6239   12.7430    3.8975 H   0  0  0  0  0
    7.3870   13.3113    6.1838 H   0  0  0  0  0
    6.7491   13.8306    8.5034 H   0  0  0  0  0
    2.9085   11.9894    7.8629 H   0  0  0  0  0
    3.5264   11.4974    5.5293 H   0  0  0  0  0
    4.6357   14.0718   10.0885 H   0  0  0  0  0
    6.9833   11.9161   10.2953 H   0  0  0  0  0
    6.6137   11.2938   11.9260 H   0  0  0  0  0
    6.5215   13.0486   11.6166 H   0  0  0  0  0
   11.4904    6.9918    1.3909 H   0  0  0  0  0
   15.5446    7.1130   -0.0142 H   0  0  0  0  0
   12.9445    3.9395   -1.2746 H   0  0  0  0  0
   15.2639    3.8321   -1.8264 H   0  0  0  0  0
   16.4104    4.8116   -0.9102 H   0  0  0  0  0
   15.6714    5.4633   -2.3978 H   0  0  0  0  0
   14.7990    8.7127    1.6188 H   0  0  0  0  0
   13.3077    8.4132    2.5150 H   0  0  0  0  0
   13.2541    9.2940    0.9645 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  9  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  7 49  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8 52  1  0  0  0
  8 53  1  0  0  0
  8 54  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 55  1  0  0  0
 11 17  1  0  0  0
 11 12  2  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 56  1  0  0  0
 14 57  1  0  0  0
 15 16  1  0  0  0
 15 58  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 59  1  0  0  0
 18 60  1  0  0  0
 19 20  1  0  0  0
 19 61  1  0  0  0
 19 62  1  0  0  0
 20 21  1  0  0  0
 20 63  1  0  0  0
 21 22  1  0  0  0
 21 64  1  0  0  0
 21 65  1  0  0  0
 22 23  1  0  0  0
 22 66  1  0  0  0
 22 67  1  0  0  0
 23 24  1  0  0  0
 23 68  1  0  0  0
 23 69  1  0  0  0
 24 25  1  0  0  0
 24 70  1  0  0  0
 24 71  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 72  1  0  0  0
 27 28  2  0  0  0
 27 73  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 74  1  0  0  0
 30 75  1  0  0  0
 31 32  1  0  0  0
 31 76  1  0  0  0
 32 35  1  0  0  0
 32 34  2  0  0  0
 32 33  2  0  0  0
 35 77  1  0  0  0
 35 78  1  0  0  0
 35 79  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 80  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 81  1  0  0  0
 40 41  2  0  0  0
 40 42  1  0  0  0
 41 82  1  0  0  0
 42 83  1  0  0  0
 42 84  1  0  0  0
 42 85  1  0  0  0
 43 86  1  0  0  0
 43 87  1  0  0  0
 43 88  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL297927

>  <PubChem CID>
44293054

>  <Formula>
C35H45N3O4S

>  <Molecular Weight>
603.822000

>  <IUPAC Name>
ethyl 2-[2-(3,5-dimethylphenyl)-3-[2-[4-[4-(methanesulfonamido)phenyl]butylamino]ethyl]-1H-indol-5-yl]-2-methylpropanoate

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)C(C)(C)C1=CC2=C(C=C1)NC(=C2CCNCCCCC3=CC=C(C=C3)NS(=O)(=O)C)C4=CC(=CC(=C4)C)C

>  <Isomeric SMILES>
CCOC(=O)C(C)(C)C1=CC2=C(C=C1)NC(=C2CCNCCCCC3=CC=C(C=C3)NS(=O)(=O)C)C4=CC(=CC(=C4)C)C

>  <InChI Std. ID>
InChI=1S/C35H45N3O4S/c1-7-42-34(39)35(4,5)28-13-16-32-31(23-28)30(33(37-32)27-21-24(2)20-25(3)22-27)17-19-36-18-9-8-10-26-11-14-29(15-12-26)38-43(6,40)41/h11-16,20-23,36-38H,7-10,17-19H2,1-6H3

>  <InChI Key>
BCIRPBHKMMHSSH-UHFFFAOYSA-N

