
 CHEMBL2206449

 56 60  0  0  0  0  0  0  0  0999 V2000
    1.9040    2.3490   -1.1338 C   0  0  0  0  0
    2.9419    1.5852   -0.5315 O   0  0  0  0  0
    3.9499    2.2612    0.1131 C   0  0  0  0  0
    4.0080    3.6543    0.2838 C   0  0  0  0  0
    5.0796    4.2596    0.9341 C   0  0  0  0  0
    6.1211    3.4764    1.4122 C   0  0  0  0  0
    6.0745    2.0932    1.2525 C   0  0  0  0  0
    4.9916    1.4507    0.6308 C   0  0  0  0  0
    4.9244   -0.0661    0.4930 C   0  0  0  0  0
    5.4808   -0.8716    1.6778 C   0  0  0  0  0
    5.2047   -2.3570    1.4702 C   0  0  0  0  0
    5.8004   -2.8300    0.1984 N   0  0  0  0  0
    5.3481   -2.0559   -0.9833 C   0  0  0  0  0
    5.5951   -0.5589   -0.7954 C   0  0  0  0  0
    6.0368   -4.2027    0.0322 C   0  0  0  0  0
    7.2470   -4.7304   -0.3177 C   0  0  0  0  0
    7.3575   -6.1607   -0.4320 C   0  0  0  0  0
    8.3657   -6.9502   -0.7372 N   0  0  0  0  0
    7.9269   -8.2513   -0.6884 N   0  0  0  0  0
    6.6523   -8.2440   -0.3548 C   0  0  0  0  0
    6.2399   -6.9408   -0.1843 N   0  0  0  0  0
    5.0045   -6.4128    0.1516 C   0  0  0  0  0
    4.8802   -5.0837    0.2567 C   0  0  0  0  0
    5.7715   -9.4344   -0.1810 C   0  0  0  0  0
    4.9911   -9.8145   -1.4121 C   0  0  0  0  0
    5.3166  -11.0842   -2.1586 C   0  0  0  0  0
    4.0418  -10.9863   -1.3691 C   0  0  0  0  0
    8.4321   -3.8297   -0.5411 C   0  0  0  0  0
    8.2449   -2.9825   -1.5925 F   0  0  0  0  0
    8.7146   -3.0548    0.5428 F   0  0  0  0  0
    9.5824   -4.5019   -0.8177 F   0  0  0  0  0
    7.1158    1.3895    1.7138 F   0  0  0  0  0
    3.0354    4.4607   -0.1653 F   0  0  0  0  0
    1.2308    1.6510   -1.6410 H   0  0  0  0  0
    2.3001    3.0314   -1.8927 H   0  0  0  0  0
    1.3173    2.8795   -0.3772 H   0  0  0  0  0
    5.0952    5.3384    1.0543 H   0  0  0  0  0
    6.9735    3.9285    1.9103 H   0  0  0  0  0
    3.8598   -0.3354    0.4424 H   0  0  0  0  0
    5.0208   -0.5391    2.6158 H   0  0  0  0  0
    6.5633   -0.7376    1.7776 H   0  0  0  0  0
    5.6366   -2.9134    2.3112 H   0  0  0  0  0
    4.1227   -2.5385    1.4729 H   0  0  0  0  0
    5.8787   -2.3897   -1.8826 H   0  0  0  0  0
    4.2801   -2.2434   -1.1526 H   0  0  0  0  0
    6.6745   -0.3617   -0.7583 H   0  0  0  0  0
    5.2039   -0.0195   -1.6666 H   0  0  0  0  0
    4.1774   -7.0922    0.3093 H   0  0  0  0  0
    3.9188   -4.6427    0.4969 H   0  0  0  0  0
    5.0666   -9.2542    0.6396 H   0  0  0  0  0
    6.3920  -10.2784    0.1463 H   0  0  0  0  0
    4.6731   -8.9546   -1.9923 H   0  0  0  0  0
    6.1017  -11.7290   -1.7788 H   0  0  0  0  0
    5.2521  -11.0658   -3.2410 H   0  0  0  0  0
    3.1119  -10.9077   -1.9218 H   0  0  0  0  0
    3.9656  -11.5657   -0.4562 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
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 14 46  1  0  0  0
 14 47  1  0  0  0
 15 23  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 28  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
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 20 24  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
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 24 51  1  0  0  0
 25 27  1  0  0  0
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 26 27  1  0  0  0
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 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2206449

>  <PubChem CID>
71457757

>  <Formula>
C23H23F5N4O

>  <Molecular Weight>
466.456000

>  <IUPAC Name>
3-(cyclopropylmethyl)-7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=C(C=CC(=C1C2CCN(CC2)C3=C(C4=NN=C(N4C=C3)CC5CC5)C(F)(F)F)F)F

>  <Isomeric SMILES>
COC1=C(C=CC(=C1C2CCN(CC2)C3=C(C4=NN=C(N4C=C3)CC5CC5)C(F)(F)F)F)F

>  <InChI Std. ID>
InChI=1S/C23H23F5N4O/c1-33-21-16(25)5-4-15(24)19(21)14-6-9-31(10-7-14)17-8-11-32-18(12-13-2-3-13)29-30-22(32)20(17)23(26,27)28/h4-5,8,11,13-14H,2-3,6-7,9-10,12H2,1H3

>  <InChI Key>
AREDGFWKVCUPTH-UHFFFAOYSA-N

