
 CHEMBL481357

 64 67  0  0  0  0  0  0  0  0999 V2000
    7.1336    3.2300   -2.0074 C   0  0  0  0  0
    6.7863    1.8146   -2.4607 C   0  0  0  0  0
    5.3086    1.4989   -2.2878 C   0  0  0  0  0
    4.7780    0.5907   -1.3140 C   0  0  0  0  0
    3.3551    0.3982   -1.3301 C   0  0  0  0  0
    2.5416    1.1009   -2.2522 C   0  0  0  0  0
    3.0807    1.9870   -3.1662 C   0  0  0  0  0
    4.4506    2.1758   -3.1880 C   0  0  0  0  0
    2.5788   -0.5276   -0.4083 C   0  0  0  0  0
    2.1641   -1.8152   -1.1197 C   0  0  0  0  0
    5.6659   -0.0773   -0.3014 C   0  0  0  0  0
    6.6532    0.6843    0.2319 N   0  0  0  0  0
    7.4631    0.1389    1.1759 C   0  0  0  0  0
    7.2619   -1.1201    1.7383 C   0  0  0  0  0
    8.1582   -1.5653    2.8683 C   0  0  0  0  0
    9.6330   -1.3319    2.4658 C   0  0  0  0  0
    9.8946   -0.0496    1.6561 C   0  0  0  0  0
    8.6987    0.9049    1.5755 C   0  0  0  0  0
    7.8779   -0.7778    4.0880 N   0  0  0  0  0
    6.7830   -1.1064    4.9124 C   0  0  0  0  0
    6.4430   -2.4376    5.2023 C   0  0  0  0  0
    5.4735   -2.7503    6.1618 C   0  0  0  0  0
    4.8401   -1.7375    6.8706 C   0  0  0  0  0
    5.1756   -0.4125    6.6183 C   0  0  0  0  0
    6.1512   -0.0819    5.6545 C   0  0  0  0  0
    6.4467    1.3847    5.4211 C   0  0  0  0  0
    6.9406    2.0424    6.6340 N   0  0  0  0  0
    6.2533   -1.8973    1.1874 C   0  0  0  0  0
    5.5146   -1.4011    0.1093 C   0  0  0  0  0
    6.0784   -3.1620    1.6863 O   0  0  0  0  0
    4.7116   -3.5594    1.7942 C   0  0  0  0  0
    8.2129    3.3972   -2.0788 H   0  0  0  0  0
    6.8234    3.4118   -0.9735 H   0  0  0  0  0
    6.6449    3.9820   -2.6382 H   0  0  0  0  0
    7.4327    1.0873   -1.9663 H   0  0  0  0  0
    7.0348    1.7144   -3.5258 H   0  0  0  0  0
    1.4615    0.9583   -2.2481 H   0  0  0  0  0
    2.4387    2.5253   -3.8569 H   0  0  0  0  0
    4.8652    2.8702   -3.9166 H   0  0  0  0  0
    1.6716   -0.0096   -0.0698 H   0  0  0  0  0
    3.1181   -0.7437    0.5157 H   0  0  0  0  0
    1.4811   -1.6088   -1.9515 H   0  0  0  0  0
    1.6497   -2.4863   -0.4249 H   0  0  0  0  0
    3.0206   -2.3515   -1.5394 H   0  0  0  0  0
    8.0645   -2.6373    3.0636 H   0  0  0  0  0
   10.2786   -1.3428    3.3537 H   0  0  0  0  0
    9.9658   -2.1839    1.8563 H   0  0  0  0  0
   10.1730   -0.3503    0.6359 H   0  0  0  0  0
   10.7678    0.4746    2.0611 H   0  0  0  0  0
    8.9131    1.6832    0.8339 H   0  0  0  0  0
    8.5326    1.4032    2.5353 H   0  0  0  0  0
    8.6947   -0.7624    4.6985 H   0  0  0  0  0
    6.9410   -3.2651    4.7092 H   0  0  0  0  0
    5.2312   -3.7880    6.3680 H   0  0  0  0  0
    4.0970   -1.9765    7.6282 H   0  0  0  0  0
    4.6891    0.3801    7.1836 H   0  0  0  0  0
    5.5239    1.8784    5.0937 H   0  0  0  0  0
    7.1775    1.5338    4.6216 H   0  0  0  0  0
    7.2021    2.9969    6.3967 H   0  0  0  0  0
    7.7977    1.5723    6.9189 H   0  0  0  0  0
    4.8130   -2.0466   -0.3958 H   0  0  0  0  0
    4.6535   -4.3622    2.5356 H   0  0  0  0  0
    4.3559   -3.9576    0.8388 H   0  0  0  0  0
    4.0677   -2.7413    2.1375 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  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 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 28  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
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 16 47  1  0  0  0
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 17 49  1  0  0  0
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 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 22 23  2  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL481357

>  <PubChem CID>
25191262

>  <Formula>
C27H33N3O

>  <Molecular Weight>
415.581000

>  <IUPAC Name>
N-[2-(aminomethyl)phenyl]-2-(2,6-diethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-amine

>  <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=C4CN)C(=C2)OC

>  <Isomeric SMILES>
CCC1=C(C(=CC=C1)CC)C2=NC3=C(C(CCC3)NC4=CC=CC=C4CN)C(=C2)OC

>  <InChI Std. ID>
InChI=1S/C27H33N3O/c1-4-18-11-8-12-19(5-2)26(18)24-16-25(31-3)27-22(14-9-15-23(27)30-24)29-21-13-7-6-10-20(21)17-28/h6-8,10-13,16,22,29H,4-5,9,14-15,17,28H2,1-3H3

>  <InChI Key>
CWGFQZMJLFGWDN-UHFFFAOYSA-N

