
 CHEMBL3890613

 60 63  0  0  0  0  0  0  0  0999 V2000
    2.1040    1.0431   -2.3233 C   0  0  0  0  0
    2.2366    1.0561   -0.8020 C   0  0  0  0  0
    0.9044    0.7025   -0.1417 C   0  0  0  0  0
    3.2314    0.0673   -0.3847 N   0  0  0  0  0
    4.5560    0.5071   -0.2004 C   0  0  0  0  0
    4.7814    1.8437   -0.1538 N   0  0  0  0  0
    6.0576    2.2609    0.0038 C   0  0  0  0  0
    7.1095    1.3593    0.0831 C   0  0  0  0  0
    8.5277    1.8318    0.2248 C   0  0  0  0  0
    8.6979    3.2352   -0.3441 C   0  0  0  0  0
    7.6929    4.1361    0.2023 N   0  0  0  0  0
    6.2939    3.7465    0.0573 C   0  0  0  0  0
    8.0071    5.4545    0.4534 C   0  0  0  0  0
    9.1214    5.9510    0.3569 O   0  0  0  0  0
    6.9026    0.0232    0.0805 N   0  0  0  0  0
    5.6237   -0.4329   -0.0210 C   0  0  0  0  0
    5.4161   -1.8551    0.0134 N   0  0  0  0  0
    4.4626   -2.2424    1.0716 C   0  0  0  0  0
    4.3040   -3.7636    1.1178 C   0  0  0  0  0
    5.6409   -4.4755    1.3346 C   0  0  0  0  0
    6.5662   -4.0688    0.1750 C   0  0  0  0  0
    6.7247   -2.5514    0.0671 C   0  0  0  0  0
    6.2933   -4.1875    2.7096 C   0  0  0  0  0
    5.4078   -4.4973    3.8966 C   0  0  0  0  0
    4.9837   -3.4729    4.7514 C   0  0  0  0  0
    4.1910   -3.7297    5.8643 C   0  0  0  0  0
    3.8130   -5.0386    6.1251 C   0  0  0  0  0
    4.2135   -6.0800    5.2949 C   0  0  0  0  0
    5.0142   -5.8147    4.1835 C   0  0  0  0  0
    3.0549   -5.3042    7.1961 F   0  0  0  0  0
    5.3431   -2.2042    4.5040 F   0  0  0  0  0
    7.4416   -4.9345    2.7664 F   0  0  0  0  0
    3.0563    1.2962   -2.8014 H   0  0  0  0  0
    1.3542    1.7680   -2.6559 H   0  0  0  0  0
    1.8038    0.0537   -2.6881 H   0  0  0  0  0
    2.4841    2.0719   -0.4733 H   0  0  0  0  0
    0.5838   -0.3141   -0.3960 H   0  0  0  0  0
    0.1180    1.3991   -0.4549 H   0  0  0  0  0
    0.9893    0.7613    0.9480 H   0  0  0  0  0
    3.2674   -0.7514   -0.9910 H   0  0  0  0  0
    8.7829    1.8271    1.2911 H   0  0  0  0  0
    9.2071    1.1420   -0.2875 H   0  0  0  0  0
    9.7049    3.6069   -0.1260 H   0  0  0  0  0
    8.5769    3.2353   -1.4345 H   0  0  0  0  0
    5.9258    4.1994   -0.8707 H   0  0  0  0  0
    5.7268    4.1809    0.8894 H   0  0  0  0  0
    7.1391    6.0438    0.7899 H   0  0  0  0  0
    3.4598   -1.8555    0.8916 H   0  0  0  0  0
    4.7888   -1.8584    2.0441 H   0  0  0  0  0
    3.5788   -4.0410    1.8909 H   0  0  0  0  0
    3.8741   -4.1057    0.1651 H   0  0  0  0  0
    5.4792   -5.5581    1.2543 H   0  0  0  0  0
    7.5528   -4.5318    0.2934 H   0  0  0  0  0
    6.1527   -4.4522   -0.7654 H   0  0  0  0  0
    7.3236   -2.2069    0.9201 H   0  0  0  0  0
    7.2946   -2.3414   -0.8477 H   0  0  0  0  0
    6.6207   -3.1463    2.7738 H   0  0  0  0  0
    3.8780   -2.9267    6.5143 H   0  0  0  0  0
    3.9064   -7.0975    5.5248 H   0  0  0  0  0
    5.3406   -6.6346    3.5468 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8 15  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
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 15 16  2  0  0  0
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 26 27  2  0  0  0
 26 58  1  0  0  0
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 29 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3890613

>  <PubChem CID>
118159387

>  <Formula>
C23H28F3N5O

>  <Molecular Weight>
447.506000

>  <IUPAC Name>
2-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carbaldehyde

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

>  <Isomeric SMILES>
CC(C)NC1=NC2=C(CCN(C2)C=O)N=C1N3CCC(CC3)[C@@H](C4=C(C=C(C=C4)F)F)F

>  <InChI Std. ID>
InChI=1S/C23H28F3N5O/c1-14(2)27-22-23(29-19-7-8-30(13-32)12-20(19)28-22)31-9-5-15(6-10-31)21(26)17-4-3-16(24)11-18(17)25/h3-4,11,13-15,21H,5-10,12H2,1-2H3,(H,27,28)/t21-/m0/s1

>  <InChI Key>
HEUAXVUHAAMCND-NRFANRHFSA-N

