
 CHEMBL3904529

 41 44  0  0  0  0  0  0  0  0999 V2000
    1.5236    0.1111   -3.6214 C   0  0  0  0  0
    2.7073    1.0583   -3.6887 C   0  0  0  0  0
    3.0315    1.3568   -2.2556 C   0  0  0  0  0
    3.9015    2.1357   -1.8945 O   0  0  0  0  0
    2.2206    0.6110   -1.4544 N   0  0  0  0  0
    1.3343   -0.1486   -2.1572 C   0  0  0  0  0
    0.4990   -0.9123   -1.6971 O   0  0  0  0  0
    2.3374    0.5753   -0.0124 C   0  0  0  0  0
    3.3369   -0.4727    0.4198 C   0  0  0  0  0
    2.9379   -1.8064    0.5856 C   0  0  0  0  0
    3.8316   -2.8151    0.9131 C   0  0  0  0  0
    3.3428   -4.0572    1.0133 N   0  0  0  0  0
    4.1953   -5.0575    1.3134 C   0  0  0  0  0
    5.5436   -4.8639    1.5481 C   0  0  0  0  0
    6.0771   -3.5697    1.4497 C   0  0  0  0  0
    5.1984   -2.5012    1.1036 C   0  0  0  0  0
    5.6011   -1.1554    0.9130 C   0  0  0  0  0
    4.6845   -0.1569    0.5779 C   0  0  0  0  0
    7.5233   -3.3940    1.7096 C   0  0  0  0  0
    7.9880   -2.5275    2.7163 C   0  0  0  0  0
    9.3554   -2.3875    2.9703 C   0  0  0  0  0
   10.2690   -3.1316    2.2360 C   0  0  0  0  0
    9.8426   -4.0074    1.2477 C   0  0  0  0  0
    8.4766   -4.1335    0.9823 C   0  0  0  0  0
   11.5782   -3.0068    2.4880 F   0  0  0  0  0
    3.6254   -6.3771    1.3589 C   0  0  0  0  0
    3.2123   -7.4603    1.3942 N   0  0  0  0  0
    0.6203    0.5717   -4.0314 H   0  0  0  0  0
    1.7304   -0.8256   -4.1468 H   0  0  0  0  0
    2.4552    1.9790   -4.2215 H   0  0  0  0  0
    3.5700    0.5818   -4.1641 H   0  0  0  0  0
    1.3576    0.3591    0.4301 H   0  0  0  0  0
    2.6495    1.5613    0.3521 H   0  0  0  0  0
    1.8917   -2.0758    0.4333 H   0  0  0  0  0
    6.1765   -5.7095    1.8055 H   0  0  0  0  0
    6.6465   -0.8684    1.0027 H   0  0  0  0  0
    5.0366    0.8624    0.4218 H   0  0  0  0  0
    7.2836   -1.9535    3.3161 H   0  0  0  0  0
    9.7107   -1.7095    3.7399 H   0  0  0  0  0
   10.5722   -4.5870    0.6909 H   0  0  0  0  0
    8.1599   -4.8204    0.1992 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 18  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
 26 27  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3904529

>  <PubChem CID>
71566668

>  <Formula>
C21H14FN3O2

>  <Molecular Weight>
359.360000

>  <IUPAC Name>
7-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-fluorophenyl)quinoline-2-carbonitrile

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(=O)N(C1=O)CC2=CC3=NC(=CC(=C3C=C2)C4=CC=C(C=C4)F)C#N

>  <Isomeric SMILES>
C1CC(=O)N(C1=O)CC2=CC3=NC(=CC(=C3C=C2)C4=CC=C(C=C4)F)C#N

>  <InChI Std. ID>
InChI=1S/C21H14FN3O2/c22-15-4-2-14(3-5-15)18-10-16(11-23)24-19-9-13(1-6-17(18)19)12-25-20(26)7-8-21(25)27/h1-6,9-10H,7-8,12H2

>  <InChI Key>
AEULCOQYMJLJAL-UHFFFAOYSA-N

