
 CHEMBL1290382

 55 59  0  0  0  0  0  0  0  0999 V2000
    5.9882    0.7864    1.0560 C   0  0  0  0  0
    4.6544    0.8837    0.5065 N   0  0  0  0  0
    3.9202    2.0311    0.3892 C   0  0  0  0  0
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    1.8783    3.9573    0.3809 N   0  0  0  0  0
    3.2739    4.4170    0.2392 C   0  0  0  0  0
    4.3039    3.4093    0.8089 C   0  0  0  0  0
    2.6854    0.3168   -0.3967 C   0  0  0  0  0
    3.9221   -0.1863    0.0173 C   0  0  0  0  0
    4.2350   -1.5595   -0.0810 C   0  0  0  0  0
    3.2798   -2.4603   -0.5994 C   0  0  0  0  0
    2.0528   -1.9394   -1.0304 C   0  0  0  0  0
    1.7435   -0.5742   -0.9353 C   0  0  0  0  0
    3.5712   -3.8812   -0.6869 N   0  0  0  0  0
    4.8852   -4.3376   -0.8017 C   0  0  0  0  0
    5.1946   -5.6370   -0.8757 C   0  0  0  0  0
    4.1664   -6.6404   -0.8420 C   0  0  0  0  0
    2.8870   -6.2607   -0.7331 C   0  0  0  0  0
    2.5146   -4.8198   -0.6323 C   0  0  0  0  0
    1.3156   -4.5891   -0.4781 O   0  0  0  0  0
    4.6590   -7.9185   -0.9324 O   0  0  0  0  0
    3.7486   -9.0230   -0.8924 C   0  0  0  0  0
    3.3134   -9.3721    0.5135 C   0  0  0  0  0
    4.2324   -9.3593    1.5719 C   0  0  0  0  0
    3.8363   -9.7114    2.8644 C   0  0  0  0  0
    2.5134  -10.0944    3.1242 C   0  0  0  0  0
    1.5963  -10.1181    2.0627 C   0  0  0  0  0
    1.9934   -9.7658    0.7698 C   0  0  0  0  0
    2.0711  -10.4837    4.5132 C   0  0  0  0  0
    1.0645   -9.6956    4.9822 F   0  0  0  0  0
    1.6010  -11.7614    4.5694 F   0  0  0  0  0
    3.0642  -10.4131    5.4437 F   0  0  0  0  0
    6.0433   -0.0901    1.7065 H   0  0  0  0  0
    6.2156    1.6779    1.6446 H   0  0  0  0  0
    6.6917    0.6949    0.2247 H   0  0  0  0  0
    1.5951    2.9718   -1.4741 H   0  0  0  0  0
    0.6419    2.3327   -0.1227 H   0  0  0  0  0
    1.2469    4.6834    0.0507 H   0  0  0  0  0
    3.4862    4.6109   -0.8203 H   0  0  0  0  0
    3.3895    5.3720    0.7639 H   0  0  0  0  0
    5.3060    3.6680    0.4514 H   0  0  0  0  0
    4.3034    3.4643    1.9041 H   0  0  0  0  0
    5.1872   -1.9056    0.3020 H   0  0  0  0  0
    1.2964   -2.5758   -1.4818 H   0  0  0  0  0
    0.7748   -0.2182   -1.2735 H   0  0  0  0  0
    5.6781   -3.6018   -0.8721 H   0  0  0  0  0
    6.2262   -5.9582   -0.9791 H   0  0  0  0  0
    2.0499   -6.9423   -0.6917 H   0  0  0  0  0
    4.2843   -9.8901   -1.2967 H   0  0  0  0  0
    2.8987   -8.8505   -1.5639 H   0  0  0  0  0
    5.2664   -9.0682    1.3937 H   0  0  0  0  0
    4.5703   -9.6857    3.6687 H   0  0  0  0  0
    0.5636  -10.4151    2.2420 H   0  0  0  0  0
    1.2602   -9.7994   -0.0339 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
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  2 10  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1290382

>  <PubChem CID>
44194853

>  <Formula>
C25H22F3N3O2

>  <Molecular Weight>
453.465000

>  <IUPAC Name>
1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C2=C(CNCC2)C3=C1C=C(C=C3)N4C=CC(=CC4=O)OCC5=CC=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
CN1C2=C(CNCC2)C3=C1C=C(C=C3)N4C=CC(=CC4=O)OCC5=CC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H22F3N3O2/c1-30-22-8-10-29-14-21(22)20-7-6-18(12-23(20)30)31-11-9-19(13-24(31)32)33-15-16-2-4-17(5-3-16)25(26,27)28/h2-7,9,11-13,29H,8,10,14-15H2,1H3

>  <InChI Key>
AGSHQCQUIRKCKR-UHFFFAOYSA-N

