
 CHEMBL3719320

 73 76  0  0  0  0  0  0  0  0999 V2000
    4.1540   -0.8902   -2.4643 C   0  0  0  0  0
    3.3697    0.0483   -1.6740 N   0  0  0  0  0
    1.9459    0.0804   -1.9500 C   0  0  0  0  0
    3.8302    0.8920   -0.6562 C   0  0  0  0  0
    3.0673    1.6459   -0.0493 O   0  0  0  0  0
    5.2839    0.9549   -0.2997 C   0  0  0  0  0
    6.0082   -0.1882   -0.2797 N   0  0  0  0  0
    7.3250   -0.0557    0.0115 C   0  0  0  0  0
    7.9767    1.1327    0.2941 C   0  0  0  0  0
    7.1700    2.2896    0.3086 C   0  0  0  0  0
    5.8227    2.1920    0.0196 C   0  0  0  0  0
    7.6847    3.4956    0.5836 N   0  0  0  0  0
    9.0147    3.5605    0.8329 C   0  0  0  0  0
    9.8311    2.3912    0.8254 C   0  0  0  0  0
    9.3036    1.1811    0.5371 N   0  0  0  0  0
   11.2151    2.5138    1.1001 N   0  0  0  0  0
   11.4501    2.5569    2.5630 C   0  0  0  0  0
   11.6219    1.1470    3.1820 C   0  0  0  0  0
   12.6525    0.3051    2.5253 N   0  0  0  0  0
   12.2886    0.2063    1.0942 C   0  0  0  0  0
   12.0717    1.5555    0.3683 C   0  0  0  0  0
   13.9913    0.8702    2.7559 C   0  0  0  0  0
   15.1447   -0.0288    2.3844 C   0  0  0  0  0
   15.5769   -1.0320    3.2573 C   0  0  0  0  0
   16.7233   -1.7818    2.9981 C   0  0  0  0  0
   17.4635   -1.5303    1.8458 C   0  0  0  0  0
   17.0097   -0.5794    0.9297 C   0  0  0  0  0
   15.8627    0.1731    1.1975 C   0  0  0  0  0
   18.6294   -2.1623    1.5099 O   0  0  0  0  0
   19.4326   -2.5692    2.6150 C   0  0  0  0  0
   14.9155   -1.2553    4.4024 F   0  0  0  0  0
    9.6162    4.8132    1.1512 N   0  0  0  0  0
    8.8637    6.0347    0.8611 C   0  0  0  0  0
    9.5621    7.3624    0.7730 C   0  0  0  0  0
    8.9953    6.7290   -0.4647 C   0  0  0  0  0
   -0.7957   -0.2101    0.6992 C   0  0  0  0  0
   -0.7894   -1.2612    0.0662 O   0  0  0  0  0
   -1.5646    1.0648    0.3358 C   0  0  0  0  0
   -1.2150    1.5393   -0.8943 F   0  0  0  0  0
   -2.9113    0.8514    0.2888 F   0  0  0  0  0
   -1.3751    2.0907    1.2117 F   0  0  0  0  0
   -0.0531   -0.1269    1.8301 O   0  0  0  0  0
    5.2272   -0.7905   -2.3321 H   0  0  0  0  0
    3.9413   -0.7116   -3.5234 H   0  0  0  0  0
    3.8442   -1.9063   -2.2023 H   0  0  0  0  0
    1.7002   -0.5248   -2.8274 H   0  0  0  0  0
    1.6315    1.1136   -2.1274 H   0  0  0  0  0
    1.4156   -0.3084   -1.0794 H   0  0  0  0  0
    7.8921   -0.9855    0.0038 H   0  0  0  0  0
    5.2008    3.0820    0.0225 H   0  0  0  0  0
   10.6496    3.0862    3.0956 H   0  0  0  0  0
   12.3565    3.1488    2.7371 H   0  0  0  0  0
   11.8493    1.2448    4.2507 H   0  0  0  0  0
   10.6627    0.6145    3.1373 H   0  0  0  0  0
   13.0351   -0.3824    0.5487 H   0  0  0  0  0
   11.3678   -0.3872    1.0272 H   0  0  0  0  0
   11.6891    1.3784   -0.6454 H   0  0  0  0  0
   13.0462    2.0386    0.2280 H   0  0  0  0  0
   14.1073    1.0927    3.8260 H   0  0  0  0  0
   14.1236    1.8359    2.2536 H   0  0  0  0  0
   17.0125   -2.5405    3.7156 H   0  0  0  0  0
   17.5749   -0.3985    0.0182 H   0  0  0  0  0
   15.5551    0.9378    0.4885 H   0  0  0  0  0
   20.4317   -2.8028    2.2346 H   0  0  0  0  0
   19.0286   -3.4755    3.0761 H   0  0  0  0  0
   19.5389   -1.7669    3.3545 H   0  0  0  0  0
   10.5741    4.7673    0.8019 H   0  0  0  0  0
    7.8829    6.0444    1.3342 H   0  0  0  0  0
   10.6386    7.3898    0.8857 H   0  0  0  0  0
    9.0504    8.2273    1.1796 H   0  0  0  0  0
    8.0968    7.1555   -0.8950 H   0  0  0  0  0
    9.6859    6.3220   -1.1929 H   0  0  0  0  0
    0.4282   -0.9794    1.8825 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
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  9 15  1  0  0  0
  9 10  1  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 31  1  0  0  0
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 26 27  1  0  0  0
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 29 30  1  0  0  0
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 30 66  1  0  0  0
 32 33  1  0  0  0
 32 67  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 33 68  1  0  0  0
 34 35  1  0  0  0
 34 69  1  0  0  0
 34 70  1  0  0  0
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 35 72  1  0  0  0
 36 42  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
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 38 39  1  0  0  0
 42 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3719320

>  <PubChem CID>
127024292

>  <Formula>
C27H31F4N7O4

>  <Molecular Weight>
593.584000

>  <IUPAC Name>
2-(cyclopropylamino)-3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CN(C)C(=O)C1=NC=C2C(=C1)N=C(C(=N2)N3CCN(CC3)CC4=C(C=C(C=C4)OC)F)NC5CC5.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CN(C)C(=O)C1=NC=C2C(=C1)N=C(C(=N2)N3CCN(CC3)CC4=C(C=C(C=C4)OC)F)NC5CC5.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C25H30FN7O2.C2HF3O2/c1-31(2)25(34)21-13-20-22(14-27-21)30-24(23(29-20)28-17-5-6-17)33-10-8-32(9-11-33)15-16-4-7-18(35-3)12-19(16)26;3-2(4,5)1(6)7/h4,7,12-14,17H,5-6,8-11,15H2,1-3H3,(H,28,29);(H,6,7)

>  <InChI Key>
BJJQIWDHMXNNHV-UHFFFAOYSA-N

