
 CHEMBL3663562

 51 55  0  0  0  0  0  0  0  0999 V2000
    3.6213    4.3472   -2.8694 C   0  0  0  0  0
    4.4033    3.4761   -1.9381 C   0  0  0  0  0
    4.9801    2.2874   -2.3715 C   0  0  0  0  0
    5.7596    1.5016   -1.5828 N   0  0  0  0  0
    5.9862    1.9457   -0.3321 C   0  0  0  0  0
    5.3719    3.1272    0.1034 C   0  0  0  0  0
    4.5900    3.9175   -0.6751 N   0  0  0  0  0
    6.8349    1.2547    0.5549 N   0  0  0  0  0
    7.5461    0.0924    0.0062 C   0  0  0  0  0
    6.7918   -1.2398    0.2880 C   0  0  0  0  0
    7.8349   -2.0703    1.0790 C   0  0  0  0  0
    7.9358   -1.4901    2.4967 C   0  0  0  0  0
    8.7148   -0.1800    2.2608 C   0  0  0  0  0
    8.9021   -0.1718    0.7294 C   0  0  0  0  0
    9.0754   -1.5914    0.4972 N   0  0  0  0  0
    9.8281   -2.1019   -0.5402 C   0  0  0  0  0
   10.4335   -1.4010   -1.3466 O   0  0  0  0  0
    9.9298   -3.5761   -0.6588 C   0  0  0  0  0
   11.1551   -4.2490   -0.4529 C   0  0  0  0  0
   11.1241   -5.6504   -0.5695 C   0  0  0  0  0
    9.9672   -6.3513   -0.9158 C   0  0  0  0  0
    8.7910   -5.6629   -1.1773 C   0  0  0  0  0
    8.7751   -4.2761   -1.0603 C   0  0  0  0  0
   12.2223   -6.3838   -0.3241 F   0  0  0  0  0
   12.4276   -3.5756   -0.1658 C   0  0  0  0  0
   13.5343   -4.0780   -0.7550 N   0  0  0  0  0
   14.6986   -3.4556   -0.5029 C   0  0  0  0  0
   14.8004   -2.3432    0.2929 C   0  0  0  0  0
   13.6214   -1.9084    0.8506 C   0  0  0  0  0
   12.4326   -2.5163    0.6639 N   0  0  0  0  0
    3.0378    3.7470   -3.5739 H   0  0  0  0  0
    4.3020    4.9950   -3.4313 H   0  0  0  0  0
    2.9246    4.9796   -2.3097 H   0  0  0  0  0
    4.8420    1.9290   -3.3861 H   0  0  0  0  0
    5.5150    3.4855    1.1175 H   0  0  0  0  0
    7.4892    1.9432    0.9220 H   0  0  0  0  0
    7.7488    0.1881   -1.0684 H   0  0  0  0  0
    6.5608   -1.7287   -0.6655 H   0  0  0  0  0
    5.8533   -1.1113    0.8382 H   0  0  0  0  0
    7.6681   -3.1466    1.0529 H   0  0  0  0  0
    8.5173   -2.1519    3.1489 H   0  0  0  0  0
    6.9582   -1.3230    2.9600 H   0  0  0  0  0
    9.6877   -0.2434    2.7621 H   0  0  0  0  0
    8.1935    0.6937    2.6601 H   0  0  0  0  0
    9.7237    0.4561    0.3782 H   0  0  0  0  0
   10.0069   -7.4343   -0.9918 H   0  0  0  0  0
    7.8944   -6.2009   -1.4721 H   0  0  0  0  0
    7.8604   -3.7362   -1.2915 H   0  0  0  0  0
   15.5710   -3.8924   -0.9808 H   0  0  0  0  0
   15.7430   -1.8434    0.4663 H   0  0  0  0  0
   13.5949   -1.0264    1.4821 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663562

>  <PubChem CID>
90445410

>  <Formula>
C22H21FN6O

>  <Molecular Weight>
404.449000

>  <IUPAC Name>
(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-[(5-methylpyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CN=C(C=N1)NC2CC3CCC2N3C(=O)C4=C(C(=CC=C4)F)C5=NC=CC=N5

>  <Isomeric SMILES>
CC1=CN=C(C=N1)NC2CC3CCC2N3C(=O)C4=C(C(=CC=C4)F)C5=NC=CC=N5

>  <InChI Std. ID>
InChI=1S/C22H21FN6O/c1-13-11-27-19(12-26-13)28-17-10-14-6-7-18(17)29(14)22(30)15-4-2-5-16(23)20(15)21-24-8-3-9-25-21/h2-5,8-9,11-12,14,17-18H,6-7,10H2,1H3,(H,27,28)

>  <InChI Key>
CQQJGVKIPSBGSA-UHFFFAOYSA-N

