
 CHEMBL3663538

 51 55  0  0  0  0  0  0  0  0999 V2000
    1.7693    2.3669    3.5602 C   0  0  0  0  0
    3.2298    2.3870    3.3581 C   0  0  0  0  0
    3.9290    1.3253    2.9335 N   0  0  0  0  0
    5.2518    1.7869    2.9653 O   0  0  0  0  0
    5.2001    3.0931    3.3655 C   0  0  0  0  0
    3.9734    3.5089    3.5990 N   0  0  0  0  0
    6.4549    3.7986    3.5425 C   0  0  0  0  0
    7.5500    3.7285    2.6655 C   0  0  0  0  0
    8.7455    4.4128    2.9757 C   0  0  0  0  0
    8.8590    5.1777    4.1354 C   0  0  0  0  0
    7.7761    5.2662    4.9981 C   0  0  0  0  0
    6.5960    4.5876    4.6965 C   0  0  0  0  0
    5.5930    4.6757    5.5847 F   0  0  0  0  0
    7.6093    2.8728    1.4559 C   0  0  0  0  0
    8.6233    2.1936    1.2968 O   0  0  0  0  0
    6.5643    2.8520    0.5659 N   0  0  0  0  0
    5.6560    3.9049    0.1564 C   0  0  0  0  0
    6.4174    4.4816   -1.0537 C   0  0  0  0  0
    7.0934    3.2262   -1.6522 C   0  0  0  0  0
    6.6430    2.1153   -0.6865 C   0  0  0  0  0
    5.1450    1.8009   -0.9386 C   0  0  0  0  0
    4.4627    3.0824   -0.3795 C   0  0  0  0  0
    4.7770    0.6301   -0.1474 N   0  0  0  0  0
    4.2558   -0.5058   -0.7342 C   0  0  0  0  0
    3.9396   -0.5195   -2.0458 N   0  0  0  0  0
    3.5293   -1.7056   -2.5686 C   0  0  0  0  0
    3.4357   -2.8773   -1.8301 C   0  0  0  0  0
    3.7552   -2.8810   -0.5067 N   0  0  0  0  0
    4.1640   -1.6892    0.0037 C   0  0  0  0  0
    3.0127   -4.1577   -2.5149 C   0  0  0  0  0
    4.0150   -5.0804   -2.5896 F   0  0  0  0  0
    1.9700   -4.7832   -1.8970 F   0  0  0  0  0
    2.6029   -3.9681   -3.8061 F   0  0  0  0  0
    1.5252    2.6958    4.5754 H   0  0  0  0  0
    1.3548    1.3647    3.4209 H   0  0  0  0  0
    1.2782    3.0443    2.8555 H   0  0  0  0  0
    9.6075    4.3246    2.3139 H   0  0  0  0  0
    9.7925    5.6831    4.3703 H   0  0  0  0  0
    7.8424    5.8404    5.9182 H   0  0  0  0  0
    5.4114    4.6494    0.9143 H   0  0  0  0  0
    5.7639    4.9862   -1.7719 H   0  0  0  0  0
    7.1856    5.1923   -0.7281 H   0  0  0  0  0
    8.1824    3.3483   -1.6267 H   0  0  0  0  0
    6.7925    3.0391   -2.6874 H   0  0  0  0  0
    7.3038    1.2444   -0.6629 H   0  0  0  0  0
    4.9397    1.6788   -2.0073 H   0  0  0  0  0
    3.7521    2.8494    0.4191 H   0  0  0  0  0
    3.9156    3.6211   -1.1612 H   0  0  0  0  0
    4.5224    0.7958    0.8244 H   0  0  0  0  0
    3.2821   -1.6742   -3.6263 H   0  0  0  0  0
    4.4538   -1.7112    1.0502 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 46  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 29 51  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663538

>  <PubChem CID>
90445431

>  <Formula>
C21H18F4N6O2

>  <Molecular Weight>
462.409000

>  <IUPAC Name>
[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1=NOC(=N1)C2=C(C=CC=C2F)C(=O)N3C4CCC3C(C4)NC5=NC=C(N=C5)C(F)(F)F

>  <Isomeric SMILES>
CC1=NOC(=N1)C2=C(C=CC=C2F)C(=O)N3C4CCC3C(C4)NC5=NC=C(N=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H18F4N6O2/c1-10-28-19(33-30-10)18-12(3-2-4-13(18)22)20(32)31-11-5-6-15(31)14(7-11)29-17-9-26-16(8-27-17)21(23,24)25/h2-4,8-9,11,14-15H,5-7H2,1H3,(H,27,29)

>  <InChI Key>
BCQLDDDEMNRLJJ-UHFFFAOYSA-N

