
 CHEMBL48224

 80 83  0  0  0  0  0  0  0  0999 V2000
    1.7273    0.3930   -1.9231 C   0  0  0  0  0
    3.1899    0.3649   -2.2566 C   0  0  0  0  0
    3.7655    1.4009   -2.9994 C   0  0  0  0  0
    5.1302    1.3872   -3.2969 C   0  0  0  0  0
    5.9066    0.2969   -2.8787 C   0  0  0  0  0
    5.3642   -0.7415   -2.0984 C   0  0  0  0  0
    4.0046   -0.6738   -1.7758 C   0  0  0  0  0
    6.2346   -1.8258   -1.6060 C   0  0  0  0  0
    6.0472   -3.1880   -1.3501 C   0  0  0  0  0
    7.3114   -3.7154   -0.8918 C   0  0  0  0  0
    8.2286   -2.6766   -0.8961 C   0  0  0  0  0
    7.5490   -1.5523   -1.2773 N   0  0  0  0  0
    9.5736   -2.8423   -0.5598 C   0  0  0  0  0
    9.9981   -4.1247   -0.1973 C   0  0  0  0  0
    9.1093   -5.2101   -0.1221 C   0  0  0  0  0
    7.7614   -4.9953   -0.4901 C   0  0  0  0  0
    9.6100   -6.6075    0.2927 C   0  0  0  0  0
    8.5403   -7.4946    0.9727 C   0  0  0  0  0
   10.0051   -7.3244   -1.0249 C   0  0  0  0  0
   10.8640   -6.5824    1.2259 C   0  0  0  0  0
   11.9172   -7.1200    0.8585 O   0  0  0  0  0
   10.8013   -5.9959    2.4900 N   0  0  0  0  0
   11.9484   -6.1952    3.3619 C   0  0  0  0  0
    9.6634   -5.3155    3.0920 C   0  0  0  0  0
    4.8059   -4.0278   -1.5118 C   0  0  0  0  0
    4.8680   -4.9784   -2.7174 C   0  0  0  0  0
    3.6728   -5.8391   -2.7674 N   0  0  0  0  0
    3.7601   -6.7797   -3.8845 C   0  0  0  0  0
    2.5828   -7.7623   -3.9214 C   0  0  0  0  0
    1.2233   -7.0999   -4.1762 C   0  0  0  0  0
    0.1387   -8.0987   -4.6035 C   0  0  0  0  0
   -0.2406   -9.0994   -3.5427 C   0  0  0  0  0
   -1.1960   -8.7880   -2.5725 C   0  0  0  0  0
   -1.5132   -9.7445   -1.6192 C   0  0  0  0  0
   -0.9480  -10.9692   -1.5632 N   0  0  0  0  0
   -0.0228  -11.2484   -2.5051 C   0  0  0  0  0
    0.3569  -10.3621   -3.5019 C   0  0  0  0  0
    5.7430    2.5064   -4.0863 C   0  0  0  0  0
    1.3101   -0.6196   -1.9370 H   0  0  0  0  0
    1.1683    0.9809   -2.6593 H   0  0  0  0  0
    1.5741    0.8310   -0.9327 H   0  0  0  0  0
    3.1476    2.2282   -3.3438 H   0  0  0  0  0
    6.9553    0.2711   -3.1667 H   0  0  0  0  0
    3.5595   -1.4203   -1.1256 H   0  0  0  0  0
    7.9664   -0.6350   -1.3237 H   0  0  0  0  0
   10.2747   -2.0146   -0.5895 H   0  0  0  0  0
   11.0539   -4.2574    0.0370 H   0  0  0  0  0
    7.0478   -5.8134   -0.4889 H   0  0  0  0  0
    8.0200   -6.9846    1.7879 H   0  0  0  0  0
    8.9941   -8.3997    1.3938 H   0  0  0  0  0
    7.7712   -7.8225    0.2639 H   0  0  0  0  0
   10.7898   -6.7779   -1.5622 H   0  0  0  0  0
    9.1499   -7.4214   -1.7048 H   0  0  0  0  0
   10.3852   -8.3346   -0.8308 H   0  0  0  0  0
   12.8727   -5.9569    2.8272 H   0  0  0  0  0
   11.9737   -7.2452    3.6691 H   0  0  0  0  0
   11.8786   -5.5589    4.2490 H   0  0  0  0  0
    8.8734   -5.0775    2.3860 H   0  0  0  0  0
   10.0109   -4.3742    3.5306 H   0  0  0  0  0
    9.2546   -5.9521    3.8821 H   0  0  0  0  0
    3.9151   -3.4049   -1.6094 H   0  0  0  0  0
    4.6644   -4.6097   -0.5910 H   0  0  0  0  0
    5.7629   -5.6071   -2.6453 H   0  0  0  0  0
    4.9496   -4.3928   -3.6414 H   0  0  0  0  0
    2.8435   -5.2555   -2.8722 H   0  0  0  0  0
    4.6801   -7.3699   -3.7931 H   0  0  0  0  0
    3.8097   -6.2358   -4.8353 H   0  0  0  0  0
    2.5495   -8.3262   -2.9810 H   0  0  0  0  0
    2.7840   -8.4894   -4.7182 H   0  0  0  0  0
    1.3303   -6.3597   -4.9789 H   0  0  0  0  0
    0.8996   -6.5560   -3.2808 H   0  0  0  0  0
    0.4558   -8.6279   -5.5114 H   0  0  0  0  0
   -0.7618   -7.5409   -4.8932 H   0  0  0  0  0
   -1.6920   -7.8235   -2.5570 H   0  0  0  0  0
   -2.2552   -9.5437   -0.8519 H   0  0  0  0  0
    0.4227  -12.2367   -2.4375 H   0  0  0  0  0
    1.1081  -10.6556   -4.2274 H   0  0  0  0  0
    6.8266    2.5508   -3.9327 H   0  0  0  0  0
    5.3341    3.4706   -3.7645 H   0  0  0  0  0
    5.5447    2.3709   -5.1533 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 25  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 45  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 48  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 26 64  1  0  0  0
 27 28  1  0  0  0
 27 65  1  0  0  0
 28 29  1  0  0  0
 28 66  1  0  0  0
 28 67  1  0  0  0
 29 30  1  0  0  0
 29 68  1  0  0  0
 29 69  1  0  0  0
 30 31  1  0  0  0
 30 70  1  0  0  0
 30 71  1  0  0  0
 31 32  1  0  0  0
 31 72  1  0  0  0
 31 73  1  0  0  0
 32 33  2  0  0  0
 32 37  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 36  1  0  0  0
 36 37  2  0  0  0
 36 76  1  0  0  0
 37 77  1  0  0  0
 38 78  1  0  0  0
 38 79  1  0  0  0
 38 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL48224

>  <PubChem CID>
44293443

>  <Formula>
C33H42N4O

>  <Molecular Weight>
510.726000

>  <IUPAC Name>
2-[2-(3,5-dimethylphenyl)-3-[2-(4-pyridin-4-ylbutylamino)ethyl]-1H-indol-5-yl]-N,N,2-trimethylpropanamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=CC(=C1)C2=C(C3=C(N2)C=CC(=C3)C(C)(C)C(=O)N(C)C)CCNCCCCC4=CC=NC=C4)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)C2=C(C3=C(N2)C=CC(=C3)C(C)(C)C(=O)N(C)C)CCNCCCCC4=CC=NC=C4)C

>  <InChI Std. ID>
InChI=1S/C33H42N4O/c1-23-19-24(2)21-26(20-23)31-28(14-18-34-15-8-7-9-25-12-16-35-17-13-25)29-22-27(10-11-30(29)36-31)33(3,4)32(38)37(5)6/h10-13,16-17,19-22,34,36H,7-9,14-15,18H2,1-6H3

>  <InChI Key>
AKFBXAZPEQACOT-UHFFFAOYSA-N

