
 CHEMBL3354958

 45 49  0  0  0  0  0  0  0  0999 V2000
    4.1069    0.5074    1.0550 C   0  0  0  0  0
    4.7715    1.8721    0.9505 C   0  0  0  0  0
    3.9891    2.7521    0.1442 O   0  0  0  0  0
    2.7030    2.9949    0.7091 C   0  0  0  0  0
    1.9030    1.7031    0.8055 C   0  0  0  0  0
    2.6676    0.6206    1.5697 C   0  0  0  0  0
    2.6209    0.8588    3.0047 N   0  0  0  0  0
    2.8480   -0.1335    3.9352 C   0  0  0  0  0
    3.0351   -1.3112    3.6438 O   0  0  0  0  0
    2.8728    0.3589    5.3193 C   0  0  0  0  0
    2.5958    1.6486    5.6413 N   0  0  0  0  0
    2.7066    1.7222    7.0117 N   0  0  0  0  0
    3.0871    0.5122    7.5086 C   0  0  0  0  0
    3.1350   -0.3813    6.4751 C   0  0  0  0  0
    3.2953   -1.7979    6.8871 C   0  0  0  0  0
    3.2745   -1.6905    8.4230 C   0  0  0  0  0
    3.2148   -0.2010    8.8366 C   0  0  0  0  0
    4.4220   -1.0600    9.1410 C   0  0  0  0  0
    2.4372    2.9350    7.6891 C   0  0  0  0  0
    2.9341    3.1890    8.9707 C   0  0  0  0  0
    2.6447    4.3834    9.6257 C   0  0  0  0  0
    1.8476    5.3284    8.9963 C   0  0  0  0  0
    1.3501    5.1071    7.7173 C   0  0  0  0  0
    1.6542    3.9156    7.0541 C   0  0  0  0  0
    1.5609    6.4744    9.6264 F   0  0  0  0  0
    3.7623    2.3385    9.5895 F   0  0  0  0  0
    4.0728    0.0636    0.0516 H   0  0  0  0  0
    4.7098   -0.1558    1.6843 H   0  0  0  0  0
    5.7518    1.7705    0.4734 H   0  0  0  0  0
    4.9310    2.3222    1.9370 H   0  0  0  0  0
    2.8184    3.4745    1.6878 H   0  0  0  0  0
    2.1826    3.7041    0.0573 H   0  0  0  0  0
    0.9271    1.8964    1.2648 H   0  0  0  0  0
    1.7208    1.3349   -0.2121 H   0  0  0  0  0
    2.1688   -0.3422    1.4020 H   0  0  0  0  0
    2.5677    1.7984    3.3896 H   0  0  0  0  0
    2.4551   -2.4073    6.5412 H   0  0  0  0  0
    4.2377   -2.2258    6.5353 H   0  0  0  0  0
    2.6377   -2.4032    8.9244 H   0  0  0  0  0
    2.6764    0.1717    9.6957 H   0  0  0  0  0
    5.3410   -0.8627    8.5997 H   0  0  0  0  0
    4.5880   -1.3416   10.1755 H   0  0  0  0  0
    3.0494    4.5788   10.6122 H   0  0  0  0  0
    0.7270    5.8615    7.2451 H   0  0  0  0  0
    1.2490    3.7504    6.0567 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3354958

>  <PubChem CID>
118720568

>  <Formula>
C19H19F2N3O2

>  <Molecular Weight>
359.377000

>  <IUPAC Name>


>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1COCCC1NC(=O)C2=NN(C3=C2CC4C3C4)C5=C(C=C(C=C5)F)F

>  <Isomeric SMILES>
C1COCCC1NC(=O)C2=NN(C3=C2C[C@@H]4[C@H]3C4)C5=C(C=C(C=C5)F)F

>  <InChI Std. ID>
InChI=1S/C19H19F2N3O2/c20-11-1-2-16(15(21)9-11)24-18-13-7-10(13)8-14(18)17(23-24)19(25)22-12-3-5-26-6-4-12/h1-2,9-10,12-13H,3-8H2,(H,22,25)/t10-,13-/m1/s1

>  <InChI Key>
HAEXUVKAIDVGKX-ZWNOBZJWSA-N

