
 CHEMBL481755

 62 65  0  0  0  0  0  0  0  0999 V2000
    6.1474    3.7782    2.1229 C   0  0  0  0  0
    6.5481    3.3567    0.7112 C   0  0  0  0  0
    5.3566    2.8792   -0.1083 C   0  0  0  0  0
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    3.1084   -0.0800   -1.2728 C   0  0  0  0  0
    2.1665   -0.4648   -0.1444 C   0  0  0  0  0
    5.7246    0.4052    0.4371 C   0  0  0  0  0
    6.2720    0.7258    1.6324 N   0  0  0  0  0
    6.9532   -0.1988    2.3523 C   0  0  0  0  0
    6.9871   -1.5427    2.0037 C   0  0  0  0  0
    7.4874   -2.5799    2.9907 C   0  0  0  0  0
    8.6462   -2.0058    3.8248 C   0  0  0  0  0
    8.2610   -0.6844    4.4858 C   0  0  0  0  0
    7.8280    0.3456    3.4518 C   0  0  0  0  0
    6.3551   -2.9303    3.8665 N   0  0  0  0  0
    6.1647   -4.1748    4.4591 C   0  0  0  0  0
    7.2366   -5.0500    4.6992 C   0  0  0  0  0
    7.0734   -6.2539    5.3942 C   0  0  0  0  0
    5.8264   -6.6147    5.8773 C   0  0  0  0  0
    4.7459   -5.7685    5.6649 C   0  0  0  0  0
    4.8985   -4.5473    4.9673 C   0  0  0  0  0
    3.6512   -3.7132    4.7929 C   0  0  0  0  0
    2.6541   -4.4086    4.1690 F   0  0  0  0  0
    3.1202   -3.3057    5.9809 F   0  0  0  0  0
    3.8119   -2.5804    4.0493 F   0  0  0  0  0
    6.4492   -1.8752    0.7615 C   0  0  0  0  0
    5.9172   -0.8749   -0.0604 C   0  0  0  0  0
    6.5307   -3.1870    0.3688 O   0  0  0  0  0
    5.3888   -3.6585   -0.3453 C   0  0  0  0  0
    7.0336    4.0623    2.6988 H   0  0  0  0  0
    5.6305    2.9808    2.6657 H   0  0  0  0  0
    5.4729    4.6414    2.1004 H   0  0  0  0  0
    7.3554    2.6195    0.7229 H   0  0  0  0  0
    6.9969    4.2243    0.2090 H   0  0  0  0  0
    2.1796    2.1633   -2.2172 H   0  0  0  0  0
    2.9205    4.4715   -1.9107 H   0  0  0  0  0
    4.9094    4.9577   -0.5614 H   0  0  0  0  0
    3.8102   -0.8843   -1.4709 H   0  0  0  0  0
    2.5266   -0.0381   -2.2052 H   0  0  0  0  0
    1.7266   -1.4473   -0.3462 H   0  0  0  0  0
    1.3469    0.2561   -0.0562 H   0  0  0  0  0
    2.6850   -0.5131    0.8175 H   0  0  0  0  0
    7.8468   -3.4621    2.4471 H   0  0  0  0  0
    8.9630   -2.7081    4.6030 H   0  0  0  0  0
    9.5162   -1.8441    3.1745 H   0  0  0  0  0
    9.1115   -0.2941    5.0582 H   0  0  0  0  0
    7.4492   -0.8497    5.2035 H   0  0  0  0  0
    8.7283    0.7494    2.9666 H   0  0  0  0  0
    7.3333    1.1869    3.9491 H   0  0  0  0  0
    5.4896   -2.4742    3.5706 H   0  0  0  0  0
    8.2390   -4.8083    4.3615 H   0  0  0  0  0
    7.9320   -6.8992    5.5651 H   0  0  0  0  0
    5.6959   -7.5466    6.4226 H   0  0  0  0  0
    3.7662   -6.0529    6.0487 H   0  0  0  0  0
    5.6701   -1.1062   -1.0853 H   0  0  0  0  0
    5.4146   -4.7523   -0.3333 H   0  0  0  0  0
    5.4255   -3.3362   -1.3905 H   0  0  0  0  0
    4.4529   -3.3400    0.1283 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  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 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 44  1  0  0  0
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 10 46  1  0  0  0
 11 12  2  0  0  0
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 20 21  2  0  0  0
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 31 59  1  0  0  0
 32 33  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL481755

>  <PubChem CID>
44568166

>  <Formula>
C27H29F3N2O

>  <Molecular Weight>
454.537000

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

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C27H29F3N2O/c1-4-17-10-8-11-18(5-2)25(17)23-16-24(33-3)26-21(14-9-15-22(26)32-23)31-20-13-7-6-12-19(20)27(28,29)30/h6-8,10-13,16,21,31H,4-5,9,14-15H2,1-3H3

>  <InChI Key>
AESSRSHXFGCUGF-UHFFFAOYSA-N

