
 CHEMBL3354969

 44 47  0  0  0  0  0  0  0  0999 V2000
    2.0739    0.7865    0.1061 C   0  0  0  0  0
    3.6059    0.6349    0.1695 C   0  0  0  0  0
    4.0001    0.1701    1.5804 C   0  0  0  0  0
    4.0174   -0.4210   -0.8997 C   0  0  0  0  0
    5.3134   -0.9727   -0.6887 O   0  0  0  0  0
    4.1841    1.9661   -0.0939 N   0  0  0  0  0
    5.5082    2.2487   -0.3311 C   0  0  0  0  0
    6.3721    1.3919   -0.4870 O   0  0  0  0  0
    5.8022    3.6876   -0.3905 C   0  0  0  0  0
    4.8714    4.6331   -0.1074 N   0  0  0  0  0
    5.5341    5.8395   -0.1851 N   0  0  0  0  0
    6.8254    5.6338   -0.5766 C   0  0  0  0  0
    7.0307    4.2853   -0.6807 C   0  0  0  0  0
    8.4430    3.8869   -0.8989 C   0  0  0  0  0
    9.1706    5.2404   -0.8495 C   0  0  0  0  0
    8.1345    6.3811   -0.7124 C   0  0  0  0  0
    8.9871    6.2315   -1.9523 C   0  0  0  0  0
    4.8568    7.0584    0.0925 C   0  0  0  0  0
    5.4689    8.2980   -0.1208 C   0  0  0  0  0
    4.7763    9.4685    0.1778 C   0  0  0  0  0
    3.4798    9.4356    0.6762 C   0  0  0  0  0
    2.8564    8.2071    0.8754 C   0  0  0  0  0
    3.5395    7.0219    0.5834 C   0  0  0  0  0
    5.3725   10.6509   -0.0246 F   0  0  0  0  0
    1.7556    1.1415   -0.8813 H   0  0  0  0  0
    1.7148    1.5130    0.8445 H   0  0  0  0  0
    1.5680   -0.1658    0.3023 H   0  0  0  0  0
    3.6293    0.8667    2.3419 H   0  0  0  0  0
    5.0872    0.1130    1.7035 H   0  0  0  0  0
    3.5835   -0.8195    1.8008 H   0  0  0  0  0
    3.9864    0.0079   -1.9075 H   0  0  0  0  0
    3.3236   -1.2687   -0.8816 H   0  0  0  0  0
    5.9379   -0.2151   -0.6562 H   0  0  0  0  0
    3.6296    2.7943    0.1191 H   0  0  0  0  0
    8.8003    3.2340   -0.0971 H   0  0  0  0  0
    8.5859    3.4002   -1.8680 H   0  0  0  0  0
   10.0607    5.2587   -0.2393 H   0  0  0  0  0
    8.3083    7.2706   -0.1244 H   0  0  0  0  0
    8.5079    5.9141   -2.8726 H   0  0  0  0  0
    9.7757    6.9595   -2.1117 H   0  0  0  0  0
    6.4633    8.4021   -0.5337 H   0  0  0  0  0
    2.9652   10.3648    0.8993 H   0  0  0  0  0
    1.8394    8.1682    1.2586 H   0  0  0  0  0
    3.0308    6.0742    0.7507 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  6  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 18  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
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 15 37  1  0  0  0
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 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 24  1  0  0  0
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 22 23  2  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3354969

>  <PubChem CID>
118720576

>  <Formula>
C18H20FN3O2

>  <Molecular Weight>
329.375000

>  <IUPAC Name>


>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(CO)NC(=O)C1=NN(C2=C1CC3C2C3)C4=CC(=CC=C4)F

>  <Isomeric SMILES>
CC(C)(CO)NC(=O)C1=NN(C2=C1C[C@@H]3[C@H]2C3)C4=CC(=CC=C4)F

>  <InChI Std. ID>
InChI=1S/C18H20FN3O2/c1-18(2,9-23)20-17(24)15-14-7-10-6-13(10)16(14)22(21-15)12-5-3-4-11(19)8-12/h3-5,8,10,13,23H,6-7,9H2,1-2H3,(H,20,24)/t10-,13-/m1/s1

>  <InChI Key>
JEGXGCQYSXFNSN-ZWNOBZJWSA-N

