
 CHEMBL521090

 63 66  0  0  0  0  0  0  0  0999 V2000
    2.6860   -5.4402    2.3694 C   0  0  0  0  0
    3.4857   -4.3325    1.6836 C   0  0  0  0  0
    2.7477   -3.0564    1.2873 C   0  0  0  0  0
    3.4352   -1.9648    0.6507 C   0  0  0  0  0
    2.6460   -0.8610    0.1965 C   0  0  0  0  0
    1.2599   -0.8245    0.4586 C   0  0  0  0  0
    0.6268   -1.8566    1.1294 C   0  0  0  0  0
    1.3596   -2.9667    1.5223 C   0  0  0  0  0
    3.1645    0.2713   -0.6743 C   0  0  0  0  0
    3.0071   -0.0397   -2.1558 C   0  0  0  0  0
    4.9223   -1.9799    0.4875 C   0  0  0  0  0
    5.4682   -3.1130   -0.0019 N   0  0  0  0  0
    6.8167   -3.2036   -0.1215 C   0  0  0  0  0
    7.6871   -2.1385    0.1140 C   0  0  0  0  0
    9.1934   -2.2640   -0.1119 C   0  0  0  0  0
    9.6587   -3.7219   -0.3585 C   0  0  0  0  0
    8.7057   -4.7672    0.1988 C   0  0  0  0  0
    7.3421   -4.5741   -0.4453 C   0  0  0  0  0
    9.5547   -1.3884   -1.2547 N   0  0  0  0  0
   10.8635   -1.2992   -1.7760 C   0  0  0  0  0
   11.9863   -1.6893   -1.0225 C   0  0  0  0  0
   13.2855   -1.6320   -1.5401 C   0  0  0  0  0
   13.5060   -1.1368   -2.8163 C   0  0  0  0  0
   12.4271   -0.6734   -3.5630 C   0  0  0  0  0
   11.1115   -0.7337   -3.0583 C   0  0  0  0  0
   10.0592   -0.1740   -3.9725 C   0  0  0  0  0
   10.3447    0.4443   -4.9962 O   0  0  0  0  0
    8.7535   -0.3801   -3.6402 N   0  0  0  0  0
    7.1149   -0.9692    0.6350 C   0  0  0  0  0
    5.7366   -0.9151    0.8690 C   0  0  0  0  0
    7.9876    0.0602    0.8864 O   0  0  0  0  0
    7.4807    1.1926    1.5844 C   0  0  0  0  0
    3.3361   -6.2961    2.5796 H   0  0  0  0  0
    1.8722   -5.7996    1.7293 H   0  0  0  0  0
    2.2601   -5.1011    3.3190 H   0  0  0  0  0
    3.8907   -4.7848    0.7712 H   0  0  0  0  0
    4.3178   -4.0657    2.3452 H   0  0  0  0  0
    0.6582    0.0141    0.1119 H   0  0  0  0  0
   -0.4428   -1.8140    1.3170 H   0  0  0  0  0
    0.8156   -3.7703    2.0114 H   0  0  0  0  0
    4.2036    0.5257   -0.4720 H   0  0  0  0  0
    2.6072    1.1876   -0.4375 H   0  0  0  0  0
    3.5978   -0.9161   -2.4413 H   0  0  0  0  0
    3.3469    0.8107   -2.7557 H   0  0  0  0  0
    1.9613   -0.2371   -2.4148 H   0  0  0  0  0
    9.6877   -1.9024    0.8001 H   0  0  0  0  0
    9.7903   -3.9113   -1.4318 H   0  0  0  0  0
   10.6412   -3.8796    0.1014 H   0  0  0  0  0
    8.6409   -4.6728    1.2911 H   0  0  0  0  0
    9.0859   -5.7720   -0.0154 H   0  0  0  0  0
    6.6540   -5.3360   -0.0605 H   0  0  0  0  0
    7.4020   -4.6925   -1.5326 H   0  0  0  0  0
    9.2523   -0.4325   -1.0313 H   0  0  0  0  0
   11.8806   -2.0486   -0.0036 H   0  0  0  0  0
   14.1240   -1.9725   -0.9380 H   0  0  0  0  0
   14.5122   -1.0936   -3.2257 H   0  0  0  0  0
   12.6129   -0.2628   -4.5550 H   0  0  0  0  0
    8.5201   -1.0135   -2.8798 H   0  0  0  0  0
    8.0385   -0.0882   -4.2896 H   0  0  0  0  0
    5.2749   -0.0505    1.3294 H   0  0  0  0  0
    8.3041    1.9022    1.7100 H   0  0  0  0  0
    7.1280    0.9084    2.5811 H   0  0  0  0  0
    6.6947    1.6965    1.0126 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
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 15 19  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL521090

>  <PubChem CID>
44568130

>  <Formula>
C27H31N3O2

>  <Molecular Weight>
429.564000

>  <IUPAC Name>
2-[[2-(2,6-diethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]amino]benzamide

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=C(C(=CC=C1)CC)C2=NC3=C(C(CCC3)NC4=CC=CC=C4C(=O)N)C(=C2)OC

>  <Isomeric SMILES>
CCC1=C(C(=CC=C1)CC)C2=NC3=C(C(CCC3)NC4=CC=CC=C4C(=O)N)C(=C2)OC

>  <InChI Std. ID>
InChI=1S/C27H31N3O2/c1-4-17-10-8-11-18(5-2)25(17)23-16-24(32-3)26-21(14-9-15-22(26)30-23)29-20-13-7-6-12-19(20)27(28)31/h6-8,10-13,16,21,29H,4-5,9,14-15H2,1-3H3,(H2,28,31)

>  <InChI Key>
AYDHVJYCWGENRJ-UHFFFAOYSA-N

