
 CHEMBL2312505

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.1273    0.0970   -2.6124 C   0  0  0  0  0
    2.3382    0.0168   -1.1020 C   0  0  0  0  0
    2.4770    1.3739   -0.4541 C   0  0  0  0  0
    1.4759    2.3465   -0.4782 C   0  0  0  0  0
    1.7187    3.6118   -0.0875 N   0  0  0  0  0
    2.9367    3.8953    0.3801 C   0  0  0  0  0
    3.9291    3.0280    0.5435 N   0  0  0  0  0
    3.6623    1.7678    0.1547 C   0  0  0  0  0
    4.6436    0.8024    0.3523 O   0  0  0  0  0
    5.4857    0.9209    1.4366 C   0  0  0  0  0
    6.7733    0.3873    1.3274 C   0  0  0  0  0
    7.6875    0.4510    2.3331 N   0  0  0  0  0
    7.3062    1.0479    3.4821 C   0  0  0  0  0
    6.0392    1.5563    3.6987 C   0  0  0  0  0
    5.1109    1.4711    2.6652 C   0  0  0  0  0
    7.2111   -0.3209    0.0790 C   0  0  0  0  0
    0.1844    2.0415   -0.9159 N   0  0  0  0  0
   -0.6024    1.1451   -0.0363 C   0  0  0  0  0
   -1.6544    0.4637   -0.9342 C   0  0  0  0  0
   -2.5408    1.5578   -1.5548 C   0  0  0  0  0
   -1.6756    2.5084   -2.3964 C   0  0  0  0  0
   -0.6152    3.1526   -1.4872 C   0  0  0  0  0
   -1.3488    3.9523   -0.3998 C   0  0  0  0  0
   -2.2138    2.9962    0.4238 C   0  0  0  0  0
   -1.3000    1.9511    1.0746 C   0  0  0  0  0
   -3.1722    2.3002   -0.4501 N   0  0  0  0  0
   -4.3921    1.9031    0.0904 C   0  0  0  0  0
   -4.7893    2.2512    1.1962 O   0  0  0  0  0
   -5.0835    1.0692   -0.7410 O   0  0  0  0  0
   -6.3444    0.5337   -0.2904 C   0  0  0  0  0
   -6.6293   -0.8683   -0.7731 C   0  0  0  0  0
   -6.2919   -0.6258    0.6703 C   0  0  0  0  0
   -7.4705    1.5188   -0.2463 C   0  0  0  0  0
    2.0794   -0.9094   -3.0392 H   0  0  0  0  0
    2.9489    0.6340   -3.0975 H   0  0  0  0  0
    1.1959    0.6051   -2.8760 H   0  0  0  0  0
    3.2349   -0.5896   -0.9331 H   0  0  0  0  0
    1.5267   -0.5525   -0.6429 H   0  0  0  0  0
    3.1255    4.9225    0.6692 H   0  0  0  0  0
    8.0696    1.1014    4.2525 H   0  0  0  0  0
    5.7780    2.0134    4.6465 H   0  0  0  0  0
    4.1081    1.8532    2.8290 H   0  0  0  0  0
    6.5722   -1.1914   -0.1040 H   0  0  0  0  0
    8.2419   -0.6776    0.1766 H   0  0  0  0  0
    7.1641    0.3525   -0.7817 H   0  0  0  0  0
    0.0123    0.3735    0.4356 H   0  0  0  0  0
   -1.1639   -0.1180   -1.7241 H   0  0  0  0  0
   -2.2600   -0.2312   -0.3399 H   0  0  0  0  0
   -3.2972    1.0991   -2.1986 H   0  0  0  0  0
   -1.1925    1.9540   -3.2102 H   0  0  0  0  0
   -2.3012    3.2848   -2.8534 H   0  0  0  0  0
    0.0102    3.8157   -2.0977 H   0  0  0  0  0
   -1.9790    4.7198   -0.8660 H   0  0  0  0  0
   -0.6465    4.4768    0.2564 H   0  0  0  0  0
   -2.7486    3.5579    1.1973 H   0  0  0  0  0
   -0.5614    2.4401    1.7209 H   0  0  0  0  0
   -1.8872    1.2736    1.7069 H   0  0  0  0  0
   -5.8860   -1.3546   -1.3943 H   0  0  0  0  0
   -7.6506   -1.1372   -1.0166 H   0  0  0  0  0
   -7.0839   -0.7176    1.4044 H   0  0  0  0  0
   -5.3214   -0.9481    1.0292 H   0  0  0  0  0
   -8.4284    1.0317   -0.0339 H   0  0  0  0  0
   -7.5603    2.0337   -1.2080 H   0  0  0  0  0
   -7.3041    2.2708    0.5306 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  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 42  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 25  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 55  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2312505

>  <PubChem CID>
71546035

>  <Formula>
C25H31N5O3

>  <Molecular Weight>
449.555000

>  <IUPAC Name>


>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=C(N=CN=C1OC2=C(N=CC=C2)C)N3C4CC5CC3CC(C4)N5C(=O)OC6(CC6)C

>  <Isomeric SMILES>
CCC1=C(N=CN=C1OC2=C(N=CC=C2)C)N3C4CC5CC3CC(C4)N5C(=O)OC6(CC6)C

>  <InChI Std. ID>
InChI=1S/C25H31N5O3/c1-4-20-22(27-14-28-23(20)32-21-6-5-9-26-15(21)2)29-16-10-18-12-17(29)13-19(11-16)30(18)24(31)33-25(3)7-8-25/h5-6,9,14,16-19H,4,7-8,10-13H2,1-3H3

>  <InChI Key>
AZDUDBIUEWKFGT-UHFFFAOYSA-N

