
 ATL802

 59 63  0  0  0  0  0  0  0  0999 V2000
    1.2381    1.4044    2.4977 C   0  0  0  0  0
    2.7410    1.4146    2.2760 C   0  0  0  0  0
    3.0836    1.3337    0.7890 C   0  0  0  0  0
    4.5226    1.2640    0.5632 N   0  0  0  0  0
    5.2741    2.4052    0.4318 C   0  0  0  0  0
    6.6135    2.3491    0.2496 C   0  0  0  0  0
    7.3510    1.1438    0.1588 C   0  0  0  0  0
    8.5676    1.1409   -0.0028 O   0  0  0  0  0
    6.5529   -0.0053    0.2934 N   0  0  0  0  0
    5.1662    0.0156    0.5855 C   0  0  0  0  0
    4.5308   -1.0081    0.8562 O   0  0  0  0  0
    7.2652   -1.2776    0.2741 C   0  0  0  0  0
    6.7060   -2.6012   -0.1805 C   0  0  0  0  0
    7.6852   -1.8775   -1.0505 C   0  0  0  0  0
    7.0304    3.6462    0.1929 N   0  0  0  0  0
    5.9097    4.4484    0.3251 C   0  0  0  0  0
    4.8301    3.6905    0.4746 N   0  0  0  0  0
    5.9198    5.9103    0.2507 C   0  0  0  0  0
    7.0735    6.6651    0.1202 C   0  0  0  0  0
    7.0985    8.0105   -0.0579 N   0  0  0  0  0
    5.9335    8.6868   -0.1213 C   0  0  0  0  0
    4.7283    8.0162    0.0849 C   0  0  0  0  0
    4.7251    6.6271    0.2638 C   0  0  0  0  0
    5.9629   10.0848   -0.4135 N   0  0  0  0  0
    4.7866   10.8818   -0.0882 C   0  0  0  0  0
    7.0908   10.7824   -0.8769 C   0  0  0  0  0
    7.1633   12.0149   -0.8692 O   0  0  0  0  0
    8.2515   10.0923   -1.4765 C   0  0  0  0  0
    9.5244   10.4607   -1.0697 C   0  0  0  0  0
   10.6645    9.9014   -1.5490 N   0  0  0  0  0
   10.5419    8.9359   -2.5064 C   0  0  0  0  0
    9.2915    8.5432   -2.9987 C   0  0  0  0  0
    8.1372    9.1431   -2.4932 C   0  0  0  0  0
   11.7901    8.2301   -3.0234 C   0  0  0  0  0
   11.9064    6.9628   -2.5277 F   0  0  0  0  0
   11.7851    8.0859   -4.3823 F   0  0  0  0  0
   12.9612    8.8576   -2.7238 F   0  0  0  0  0
    1.0123    1.4744    3.5665 H   0  0  0  0  0
    0.7925    0.4801    2.1166 H   0  0  0  0  0
    0.7607    2.2502    1.9923 H   0  0  0  0  0
    3.1906    0.5714    2.8138 H   0  0  0  0  0
    3.1675    2.3272    2.7076 H   0  0  0  0  0
    2.6765    2.1983    0.2501 H   0  0  0  0  0
    2.6165    0.4438    0.3486 H   0  0  0  0  0
    7.9945   -1.3321    1.0823 H   0  0  0  0  0
    5.6799   -2.6671   -0.5236 H   0  0  0  0  0
    7.0429   -3.4879    0.3439 H   0  0  0  0  0
    8.6899   -2.2738   -1.1302 H   0  0  0  0  0
    7.3051   -1.4398   -1.9667 H   0  0  0  0  0
    7.9856    3.9467    0.0581 H   0  0  0  0  0
    8.0639    6.2197    0.1307 H   0  0  0  0  0
    3.7718    8.5246    0.0660 H   0  0  0  0  0
    3.7762    6.1069    0.3835 H   0  0  0  0  0
    3.9658   10.6091   -0.7599 H   0  0  0  0  0
    4.9621   11.9547   -0.2093 H   0  0  0  0  0
    4.5008   10.7090    0.9553 H   0  0  0  0  0
    9.6708   11.2351   -0.3211 H   0  0  0  0  0
    9.2157    7.7720   -3.7605 H   0  0  0  0  0
    7.1610    8.8479   -2.8677 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 53  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 58  1  0  0  0
 33 59  1  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
M  END

>  <Chemical Name>
ATL802

>  <PubChem CID>
24780383

>  <Formula>
C24H22F3N7O3

>  <Molecular Weight>
513.481000

>  <IUPAC Name>
N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pyridin-2-yl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)C3CC3)NC(=N2)C4=CN=C(C=C4)N(C)C(=O)C5=CN=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)C3CC3)NC(=N2)C4=CN=C(C=C4)N(C)C(=O)C5=CN=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H22F3N7O3/c1-3-10-33-20-18(22(36)34(23(33)37)15-6-7-15)30-19(31-20)13-5-9-17(29-11-13)32(2)21(35)14-4-8-16(28-12-14)24(25,26)27/h4-5,8-9,11-12,15H,3,6-7,10H2,1-2H3,(H,30,31)

>  <InChI Key>
IKIXRBGOWUFFBN-UHFFFAOYSA-N

