
 CHEMBL392094

 80 85  0  0  0  0  0  0  0  0999 V2000
   -4.5975    1.2182   -0.0511 C   0  0  0  0  0
   -5.3988    2.0692   -0.9828 C   0  0  0  0  0
   -5.0439    3.2832   -1.5601 C   0  0  0  0  0
   -5.9738    3.5109   -2.6243 C   0  0  0  0  0
   -6.9402    2.5049   -2.5692 C   0  0  0  0  0
   -6.6574    1.7026   -1.4620 N   0  0  0  0  0
   -7.5020    0.6814   -0.9558 C   0  0  0  0  0
   -8.2620    0.1124   -1.7354 O   0  0  0  0  0
   -7.5620    0.2728    0.4693 C   0  0  0  0  0
   -7.5133    1.2295    1.4914 C   0  0  0  0  0
   -7.6009    0.8241    2.8255 C   0  0  0  0  0
   -7.7564   -0.5278    3.1319 C   0  0  0  0  0
   -7.8349   -1.4804    2.1159 C   0  0  0  0  0
   -7.7459   -1.0799    0.7809 C   0  0  0  0  0
   -7.8594   -1.0236    4.7757 Cl  0  0  0  0  0
   -8.0021    2.4618   -3.4924 C   0  0  0  0  0
   -8.0556    3.4177   -4.5123 C   0  0  0  0  0
   -7.0882    4.4097   -4.6103 C   0  0  0  0  0
   -6.0600    4.4718   -3.6591 C   0  0  0  0  0
   -7.0289    5.3723   -5.5835 O   0  0  0  0  0
   -7.9982    5.2904   -6.6229 C   0  0  0  0  0
   -3.8174    4.1184   -1.2716 C   0  0  0  0  0
   -3.4541    4.2340    0.2209 C   0  0  0  0  0
   -4.3456    4.1966    1.0737 O   0  0  0  0  0
   -2.0932    4.4053    0.5719 N   0  0  0  0  0
   -1.0420    4.4133   -0.4627 C   0  0  0  0  0
   -0.5228    3.0059   -0.7841 C   0  0  0  0  0
    0.5915    3.0012   -1.8363 C   0  0  0  0  0
    1.9076    3.6562   -1.4074 C   0  0  0  0  0
    2.5516    2.9392   -0.3157 N   0  0  0  0  0
   -1.6875    4.3841    2.0362 C   0  0  0  0  0
   -0.1551    4.6334    2.2579 C   0  0  0  0  0
    0.2426    4.5722    3.7407 C   0  0  0  0  0
   -0.1231    3.1928    4.3033 C   0  0  0  0  0
   -1.6327    2.9575    4.1591 C   0  0  0  0  0
   -2.0187    3.0012    2.6701 C   0  0  0  0  0
   -2.3944    4.0593    4.9134 C   0  0  0  0  0
   -2.0254    5.4413    4.3481 C   0  0  0  0  0
   -0.5159    5.6620    4.5051 C   0  0  0  0  0
   -2.4070    5.5020    2.8549 C   0  0  0  0  0
   -4.7467    0.1541   -0.2584 H   0  0  0  0  0
   -4.8435    1.4227    0.9929 H   0  0  0  0  0
   -3.5272    1.4102   -0.1790 H   0  0  0  0  0
   -7.4049    2.2895    1.2661 H   0  0  0  0  0
   -7.5501    1.5674    3.6176 H   0  0  0  0  0
   -7.9714   -2.5319    2.3551 H   0  0  0  0  0
   -7.8228   -1.8204   -0.0128 H   0  0  0  0  0
   -8.7714    1.6959   -3.4362 H   0  0  0  0  0
   -8.8788    3.3481   -5.2161 H   0  0  0  0  0
   -5.3108    5.2539   -3.7417 H   0  0  0  0  0
   -9.0029    5.4889   -6.2355 H   0  0  0  0  0
   -7.9565    4.3233   -7.1361 H   0  0  0  0  0
   -7.7657    6.0642   -7.3610 H   0  0  0  0  0
   -3.9665    5.1425   -1.6336 H   0  0  0  0  0
   -3.0153    3.6648   -1.8546 H   0  0  0  0  0
   -0.2394    5.0847   -0.1546 H   0  0  0  0  0
   -1.4331    4.8798   -1.3724 H   0  0  0  0  0
   -1.3483    2.3916   -1.1619 H   0  0  0  0  0
   -0.1836    2.4968    0.1227 H   0  0  0  0  0
    0.2287    3.5036   -2.7415 H   0  0  0  0  0
    0.7907    1.9604   -2.1234 H   0  0  0  0  0
    1.7524    4.7015   -1.1238 H   0  0  0  0  0
    2.5909    3.6576   -2.2638 H   0  0  0  0  0
    1.9768    2.9603    0.5229 H   0  0  0  0  0
    3.4257    3.4039   -0.0708 H   0  0  0  0  0
    0.1309    5.6163    1.8617 H   0  0  0  0  0
    0.4385    3.8871    1.7246 H   0  0  0  0  0
    1.3219    4.7357    3.8399 H   0  0  0  0  0
    0.4324    2.4101    3.7719 H   0  0  0  0  0
    0.1690    3.1286    5.3588 H   0  0  0  0  0
   -1.8921    1.9779    4.5763 H   0  0  0  0  0
   -1.4921    2.2051    2.1290 H   0  0  0  0  0
   -3.0857    2.7696    2.5834 H   0  0  0  0  0
   -2.1496    4.0159    5.9821 H   0  0  0  0  0
   -3.4753    3.8948    4.8278 H   0  0  0  0  0
   -2.5669    6.2200    4.8972 H   0  0  0  0  0
   -0.2380    6.6524    4.1242 H   0  0  0  0  0
   -0.2379    5.6399    5.5660 H   0  0  0  0  0
   -3.4953    5.4235    2.7908 H   0  0  0  0  0
   -2.1497    6.4863    2.4424 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  2  0  0  0
  4 19  1  0  0  0
  5 16  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
 14 47  1  0  0  0
 16 17  2  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 31  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 30 64  1  0  0  0
 30 65  1  0  0  0
 31 32  1  0  0  0
 31 36  1  0  0  0
 31 40  1  0  0  0
 32 33  1  0  0  0
 32 66  1  0  0  0
 32 67  1  0  0  0
 33 34  1  0  0  0
 33 39  1  0  0  0
 33 68  1  0  0  0
 34 35  1  0  0  0
 34 69  1  0  0  0
 34 70  1  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 35 71  1  0  0  0
 36 72  1  0  0  0
 36 73  1  0  0  0
 37 38  1  0  0  0
 37 74  1  0  0  0
 37 75  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 76  1  0  0  0
 39 77  1  0  0  0
 39 78  1  0  0  0
 40 79  1  0  0  0
 40 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL392094

>  <PubChem CID>
44434621

>  <Formula>
C33H40ClN3O3

>  <Molecular Weight>
562.151000

>  <IUPAC Name>
N-(1-adamantyl)-N-(4-aminobutyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide

>  <XlogP>
6.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)N(CCCCN)C45CC6CC(C4)CC(C6)C5

>  <Isomeric SMILES>
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)N(CCCCN)C45CC6CC(C4)CC(C6)C5

>  <InChI Std. ID>
InChI=1S/C33H40ClN3O3/c1-21-28(29-16-27(40-2)9-10-30(29)37(21)32(39)25-5-7-26(34)8-6-25)17-31(38)36(12-4-3-11-35)33-18-22-13-23(19-33)15-24(14-22)20-33/h5-10,16,22-24H,3-4,11-15,17-20,35H2,1-2H3

>  <InChI Key>
ARYXHCOOGIRDOL-UHFFFAOYSA-N

