
 CHEMBL3935030

 70 73  0  0  0  0  0  0  0  0999 V2000
    1.4488    1.8536    0.0434 C   0  0  0  0  0
    1.9349    1.1837   -1.2354 C   0  0  0  0  0
    2.2366    2.1920   -2.3485 C   0  0  0  0  0
    3.0244    0.2318   -0.9629 N   0  0  0  0  0
    4.3467    0.7239   -0.8983 C   0  0  0  0  0
    4.5813    1.9891   -0.4867 N   0  0  0  0  0
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    6.8766    1.6213   -1.0845 C   0  0  0  0  0
    8.2165    2.2135   -1.4095 C   0  0  0  0  0
    7.9864    3.6712   -1.7836 C   0  0  0  0  0
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    6.1434    3.8669   -0.1804 C   0  0  0  0  0
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    7.3227    5.8910    1.0324 O   0  0  0  0  0
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    9.7287    6.9646    0.7529 C   0  0  0  0  0
   10.3741    5.2239   -0.8257 C   0  0  0  0  0
    6.6829    0.3248   -1.4017 N   0  0  0  0  0
    5.4227   -0.1422   -1.2780 C   0  0  0  0  0
    5.1646   -1.5282   -1.5073 N   0  0  0  0  0
    5.1036   -2.1975   -0.1879 C   0  0  0  0  0
    6.4466   -2.8392    0.1427 C   0  0  0  0  0
    6.7301   -3.9673   -0.8594 C   0  0  0  0  0
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    8.4572   -7.8272   -1.6460 C   0  0  0  0  0
    9.8449   -7.9433   -1.6125 C   0  0  0  0  0
   10.6182   -6.8050   -1.4050 C   0  0  0  0  0
   10.0009   -5.5667   -1.1797 C   0  0  0  0  0
   10.3249   -9.1978   -1.8480 O   0  0  0  0  0
   11.5630   -9.5089   -1.2147 C   0  0  0  0  0
    6.5120   -6.5597   -1.5342 F   0  0  0  0  0
    1.1074    1.1017    0.7648 H   0  0  0  0  0
    0.6049    2.5213   -0.1682 H   0  0  0  0  0
    2.2295    2.4469    0.5306 H   0  0  0  0  0
    1.0991    0.5744   -1.5999 H   0  0  0  0  0
    2.9292    2.9760   -2.0313 H   0  0  0  0  0
    1.3190    2.6975   -2.6605 H   0  0  0  0  0
    2.6652    1.6973   -3.2281 H   0  0  0  0  0
    3.0470   -0.5303   -1.6456 H   0  0  0  0  0
    8.8735    2.1208   -0.5337 H   0  0  0  0  0
    8.6747    1.6742   -2.2464 H   0  0  0  0  0
    8.8716    4.1243   -2.2100 H   0  0  0  0  0
    7.2239    3.7640   -2.5696 H   0  0  0  0  0
    5.4029    4.5197   -0.6554 H   0  0  0  0  0
    6.0301    3.9484    0.9061 H   0  0  0  0  0
    8.8918    7.5791    1.0910 H   0  0  0  0  0
   10.4032    7.6008    0.1687 H   0  0  0  0  0
   10.2614    6.5754    1.6293 H   0  0  0  0  0
   10.3387    4.1350   -0.7516 H   0  0  0  0  0
   11.3457    5.5432   -0.4429 H   0  0  0  0  0
   10.2961    5.5654   -1.8603 H   0  0  0  0  0
    4.3261   -2.9696   -0.2351 H   0  0  0  0  0
    4.8042   -1.5246    0.6243 H   0  0  0  0  0
    7.2546   -2.0978    0.1384 H   0  0  0  0  0
    6.4291   -3.2557    1.1574 H   0  0  0  0  0
    6.2060   -4.8370   -0.4521 H   0  0  0  0  0
    6.8440   -4.0709   -3.0407 H   0  0  0  0  0
    5.2025   -4.0711   -2.3885 H   0  0  0  0  0
    7.1344   -1.7232   -2.3920 H   0  0  0  0  0
    5.7610   -1.9143   -3.4845 H   0  0  0  0  0
    7.8391   -8.6983   -1.8301 H   0  0  0  0  0
   11.7038   -6.8431   -1.4279 H   0  0  0  0  0
   10.6143   -4.6820   -1.0148 H   0  0  0  0  0
   11.7362  -10.5818   -1.3368 H   0  0  0  0  0
   11.5241   -9.2957   -0.1429 H   0  0  0  0  0
   12.3915   -8.9822   -1.6939 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
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  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
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  6  7  1  0  0  0
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  7  8  2  0  0  0
  8 18  1  0  0  0
  8  9  1  0  0  0
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 28 29  1  0  0  0
 28 35  1  0  0  0
 29 30  2  0  0  0
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 31 66  1  0  0  0
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 34 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3935030

>  <PubChem CID>
118159393

>  <Formula>
C25H35FN6O3

>  <Molecular Weight>
486.592000

>  <IUPAC Name>
2-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N,N-dimethyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)NC1=NC2=C(CCN(C2)C(=O)N(C)C)N=C1N3CCC(CC3)OC4=C(C=C(C=C4)OC)F

>  <Isomeric SMILES>
CC(C)NC1=NC2=C(CCN(C2)C(=O)N(C)C)N=C1N3CCC(CC3)OC4=C(C=C(C=C4)OC)F

>  <InChI Std. ID>
InChI=1S/C25H35FN6O3/c1-16(2)27-23-24(29-20-10-13-32(15-21(20)28-23)25(33)30(3)4)31-11-8-17(9-12-31)35-22-7-6-18(34-5)14-19(22)26/h6-7,14,16-17H,8-13,15H2,1-5H3,(H,27,28)

>  <InChI Key>
HARGAPZWEJDNCT-UHFFFAOYSA-N

