
 CHEMBL1651722

 75 79  0  0  0  0  0  0  0  0999 V2000
    2.1970   -1.1865    0.0259 C   0  0  0  0  0
    2.2260    0.0616    0.8856 C   0  0  0  0  0
    1.5723    0.0593    1.9315 O   0  0  0  0  0
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    4.1751    1.1241   -0.2766 C   0  0  0  0  0
    4.7643    2.2466   -0.8930 C   0  0  0  0  0
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    6.6358    0.8549   -1.7091 C   0  0  0  0  0
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    5.1026    4.4859    0.3358 C   0  0  0  0  0
    4.8547    5.8513    0.5695 C   0  0  0  0  0
    5.6828    6.6087    1.4104 C   0  0  0  0  0
    6.7694    6.0232    2.0561 C   0  0  0  0  0
    7.0305    4.6761    1.8470 C   0  0  0  0  0
    6.1980    3.9179    1.0162 C   0  0  0  0  0
    7.5714    6.8620    2.7755 O   0  0  0  0  0
    8.0890    6.3470    4.0050 C   0  0  0  0  0
    9.3596    7.0264    4.3123 C   0  0  0  0  0
   10.4051    7.5597    4.5545 C   0  0  0  0  0
    2.5557   -1.0122   -0.9906 H   0  0  0  0  0
    1.1593   -1.5227   -0.0605 H   0  0  0  0  0
    2.7729   -1.9813    0.5087 H   0  0  0  0  0
    6.4215    2.9416   -2.1125 H   0  0  0  0  0
    6.6268   -1.1698   -0.9526 H   0  0  0  0  0
    4.6347   -0.9241    0.3156 H   0  0  0  0  0
    8.0982    1.6875   -2.8864 H   0  0  0  0  0
    8.8082    1.5089   -4.8479 H   0  0  0  0  0
   10.7158    1.8587   -6.3031 H   0  0  0  0  0
   12.8198   -1.3554   -4.3291 H   0  0  0  0  0
   10.9350   -1.6393   -2.7971 H   0  0  0  0  0
   11.8969    0.9399   -8.1173 H   0  0  0  0  0
   13.8044    1.2889   -9.6154 H   0  0  0  0  0
   16.1244    0.9990   -8.7860 H   0  0  0  0  0
   16.5158    0.3775   -6.4164 H   0  0  0  0  0
   14.6284    0.0777   -4.8814 H   0  0  0  0  0
    2.4093    4.5909    0.0702 H   0  0  0  0  0
    2.1744    3.3601   -1.1493 H   0  0  0  0  0
    4.0307    2.7371    2.2833 H   0  0  0  0  0
    2.5022    2.2598    2.9832 H   0  0  0  0  0
    2.7319    3.9339    2.4750 H   0  0  0  0  0
    0.3949    2.2009   -0.0212 H   0  0  0  0  0
    0.5089    3.6535    0.9857 H   0  0  0  0  0
    0.4338    2.0817    1.7437 H   0  0  0  0  0
    3.8177    3.8439   -2.8401 H   0  0  0  0  0
    5.2590    4.7448   -2.3421 H   0  0  0  0  0
    3.6609    5.3724   -1.9777 H   0  0  0  0  0
    4.0265    6.3605    0.0818 H   0  0  0  0  0
    5.4844    7.6691    1.5480 H   0  0  0  0  0
    7.8989    4.1857    2.2750 H   0  0  0  0  0
    6.4520    2.8659    0.9081 H   0  0  0  0  0
    8.2704    5.2687    3.9950 H   0  0  0  0  0
    7.3551    6.5523    4.7945 H   0  0  0  0  0
   11.3385    8.0324    4.7632 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  4  1  0  0  0
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  4 28  1  0  0  0
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  5  6  2  0  0  0
  6  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1651722

>  <PubChem CID>
53318154

>  <Formula>
C36H34N2O3

>  <Molecular Weight>
542.679000

>  <IUPAC Name>
N-[(4R)-1-acetyl-2,2,4-trimethyl-4-(4-prop-2-ynoxyphenyl)-3H-quinolin-6-yl]-4-phenylbenzamide

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)N1C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(CC1(C)C)(C)C5=CC=C(C=C5)OCC#C

>  <Isomeric SMILES>
CC(=O)N1C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)[C@@](CC1(C)C)(C)C5=CC=C(C=C5)OCC#C

>  <InChI Std. ID>
InChI=1S/C36H34N2O3/c1-6-22-41-31-19-16-29(17-20-31)36(5)24-35(3,4)38(25(2)39)33-21-18-30(23-32(33)36)37-34(40)28-14-12-27(13-15-28)26-10-8-7-9-11-26/h1,7-21,23H,22,24H2,2-5H3,(H,37,40)/t36-/m1/s1

>  <InChI Key>
WCDRAYCUFVMVJV-PSXMRANNSA-N

