
 CHEMBL3985942

 55 59  0  0  0  0  0  0  0  0999 V2000
    8.3518    0.4362   -2.3222 C   0  0  0  0  0
    7.6288    0.8526   -1.0751 C   0  0  0  0  0
    6.3607    1.4432   -1.1578 C   0  0  0  0  0
    5.6575    1.8281    0.0011 C   0  0  0  0  0
    6.2205    1.5973    1.2636 C   0  0  0  0  0
    7.5147    1.0455    1.3393 C   0  0  0  0  0
    8.2090    0.6798    0.1841 C   0  0  0  0  0
    5.5387    1.8824    2.4740 N   0  0  0  0  0
    4.2317    2.2480    2.5366 N   0  0  0  0  0
    4.0170    2.3443    3.8490 C   0  0  0  0  0
    5.2040    2.1102    4.5406 C   0  0  0  0  0
    6.1804    1.8242    3.6790 N   0  0  0  0  0
    4.3466    2.4704   -0.2552 C   0  0  0  0  0
    3.4439    1.7467   -0.6691 O   0  0  0  0  0
    4.2417    3.8607   -0.1637 N   0  0  0  0  0
    5.1860    4.7049    0.5611 C   0  0  0  0  0
    5.3436    6.0591   -0.0954 C   0  0  0  0  0
    3.9727    6.6461   -0.3309 C   0  0  0  0  0
    3.2046    5.7560   -1.1254 O   0  0  0  0  0
    2.9560    4.4625   -0.5485 C   0  0  0  0  0
    1.9137    4.4932    0.5854 C   0  0  0  0  0
    0.6488    5.0748    0.1560 N   0  0  0  0  0
    0.3504    6.4064    0.0967 C   0  0  0  0  0
   -0.9176    6.4860   -0.4207 C   0  0  0  0  0
   -1.3525    5.1421   -0.5789 C   0  0  0  0  0
   -0.3968    4.2855   -0.1662 N   0  0  0  0  0
   -2.6554    4.7114   -1.1010 C   0  0  0  0  0
   -3.3194    5.6104   -1.8817 N   0  0  0  0  0
   -4.5202    5.2251   -2.3764 C   0  0  0  0  0
   -5.1025    4.0001   -2.1076 C   0  0  0  0  0
   -4.4281    3.1008   -1.2971 C   0  0  0  0  0
   -3.1779    3.4560   -0.7898 C   0  0  0  0  0
   -6.2993    3.6858   -2.6187 F   0  0  0  0  0
    8.6863    1.3172   -2.8778 H   0  0  0  0  0
    7.6949   -0.1650   -2.9596 H   0  0  0  0  0
    9.2297   -0.1761   -2.0889 H   0  0  0  0  0
    5.9028    1.6008   -2.1344 H   0  0  0  0  0
    7.9936    0.8656    2.3022 H   0  0  0  0  0
    9.1998    0.2374    0.2762 H   0  0  0  0  0
    3.0314    2.5833    4.2228 H   0  0  0  0  0
    5.4056    2.1299    5.6026 H   0  0  0  0  0
    6.1674    4.2347    0.6412 H   0  0  0  0  0
    4.7987    4.8268    1.5811 H   0  0  0  0  0
    5.9514    6.7233    0.5275 H   0  0  0  0  0
    5.8559    5.9298   -1.0560 H   0  0  0  0  0
    3.4593    6.8647    0.6110 H   0  0  0  0  0
    4.0611    7.5893   -0.8789 H   0  0  0  0  0
    2.5344    3.8657   -1.3658 H   0  0  0  0  0
    2.2576    5.0916    1.4362 H   0  0  0  0  0
    1.7072    3.4838    0.9596 H   0  0  0  0  0
    1.0601    7.1714    0.3730 H   0  0  0  0  0
   -1.4748    7.3823   -0.6554 H   0  0  0  0  0
   -5.0205    5.9465   -3.0141 H   0  0  0  0  0
   -4.8696    2.1374   -1.0675 H   0  0  0  0  0
   -2.6242    2.7703   -0.1557 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 53  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 54  1  0  0  0
 32 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3985942

>  <PubChem CID>
72543761

>  <Formula>
C23H22FN7O2

>  <Molecular Weight>
447.474000

>  <IUPAC Name>
[2-[[3-(5-fluoropyridin-2-yl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=C(C=C1)N2N=CC=N2)C(=O)N3CCCOC3CN4C=CC(=N4)C5=NC=C(C=C5)F

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)N2N=CC=N2)C(=O)N3CCCOC3CN4C=CC(=N4)C5=NC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C23H22FN7O2/c1-16-3-6-21(31-26-8-9-27-31)18(13-16)23(32)30-10-2-12-33-22(30)15-29-11-7-20(28-29)19-5-4-17(24)14-25-19/h3-9,11,13-14,22H,2,10,12,15H2,1H3

>  <InChI Key>
AEZZJXJIJFSUEM-UHFFFAOYSA-N

