
 CHEMBL430396

 62 65  0  0  0  0  0  0  0  0999 V2000
    4.7828    0.4851   -3.9768 C   0  0  0  0  0
    4.4250    1.2069   -2.6872 C   0  0  0  0  0
    5.1350    0.5913   -1.4747 C   0  0  0  0  0
    4.7282    1.2518   -0.1378 C   0  0  0  0  0
    5.2352    0.4198    1.0621 C   0  0  0  0  0
    4.8641    1.0102    2.4259 C   0  0  0  0  0
    5.4392    0.1771    3.5615 C   0  0  0  0  0
    5.1090    2.6659   -0.0950 N   0  0  0  0  0
    4.1922    3.6915   -0.2921 C   0  0  0  0  0
    4.8778    4.8790   -0.2364 C   0  0  0  0  0
    4.5343    6.3049   -0.4527 C   0  0  0  0  0
    5.5685    7.2379    0.2539 C   0  0  0  0  0
    7.0087    6.8652    0.0939 N   0  0  0  0  0
    7.2776    5.4756    0.2014 C   0  0  0  0  0
    6.2165    4.5726    0.0506 C   0  0  0  0  0
    6.3743    3.1974    0.0909 C   0  0  0  0  0
    7.6484    2.6642    0.2835 C   0  0  0  0  0
    8.6797    3.5965    0.4501 C   0  0  0  0  0
    8.5138    4.9450    0.4088 N   0  0  0  0  0
   10.0775    3.1041    0.6931 C   0  0  0  0  0
    7.9767    7.8661   -0.1293 C   0  0  0  0  0
    7.9844    9.1454    0.4694 C   0  0  0  0  0
    8.9835   10.0798    0.1065 C   0  0  0  0  0
   10.0066    9.7639   -0.7877 C   0  0  0  0  0
   10.0340    8.4966   -1.3453 C   0  0  0  0  0
    9.0330    7.5753   -1.0218 C   0  0  0  0  0
   10.9062   10.7664   -1.0212 O   0  0  0  0  0
   11.9985   10.4525   -1.8768 C   0  0  0  0  0
    7.0046    9.5924    1.5203 C   0  0  0  0  0
    4.2589    0.9422   -4.8225 H   0  0  0  0  0
    4.4963   -0.5701   -3.9304 H   0  0  0  0  0
    5.8581    0.5436   -4.1726 H   0  0  0  0  0
    3.3392    1.1631   -2.5426 H   0  0  0  0  0
    4.6978    2.2620   -2.7956 H   0  0  0  0  0
    6.2206    0.6580   -1.6171 H   0  0  0  0  0
    4.8875   -0.4772   -1.4333 H   0  0  0  0  0
    3.6306    1.2367   -0.0796 H   0  0  0  0  0
    6.3184    0.2769    1.0057 H   0  0  0  0  0
    4.8028   -0.5874    0.9918 H   0  0  0  0  0
    3.7738    1.0578    2.5241 H   0  0  0  0  0
    5.2440    2.0320    2.5260 H   0  0  0  0  0
    5.0635   -0.8500    3.5262 H   0  0  0  0  0
    5.1609    0.6100    4.5274 H   0  0  0  0  0
    6.5327    0.1465    3.5079 H   0  0  0  0  0
    3.1511    3.4768   -0.4929 H   0  0  0  0  0
    4.5485    6.5100   -1.5303 H   0  0  0  0  0
    3.5268    6.5268   -0.0845 H   0  0  0  0  0
    5.3825    8.2429   -0.1405 H   0  0  0  0  0
    5.3368    7.2502    1.3272 H   0  0  0  0  0
    7.8482    1.6022    0.3016 H   0  0  0  0  0
   10.7746    3.9423    0.7942 H   0  0  0  0  0
   10.4108    2.4822   -0.1434 H   0  0  0  0  0
   10.1149    2.5173    1.6164 H   0  0  0  0  0
    8.9810   11.0732    0.5525 H   0  0  0  0  0
   10.8066    8.1815   -2.0367 H   0  0  0  0  0
    9.0784    6.5961   -1.4964 H   0  0  0  0  0
   12.6266   11.3445   -1.9589 H   0  0  0  0  0
   11.6518   10.1970   -2.8838 H   0  0  0  0  0
   12.6129    9.6500   -1.4545 H   0  0  0  0  0
    7.4215   10.4034    2.1287 H   0  0  0  0  0
    6.7744    8.7822    2.2173 H   0  0  0  0  0
    6.0875    9.9684    1.0577 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 29  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL430396

>  <PubChem CID>
44444312

>  <Formula>
C25H33N3O

>  <Molecular Weight>
391.559000

>  <IUPAC Name>


>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCC(CCC)N1C=C2CCN(C3=C2C1=CC(=N3)C)C4=C(C=C(C=C4)OC)C

>  <Isomeric SMILES>
CCCC(CCC)N1C=C2CCN(C3=C2C1=CC(=N3)C)C4=C(C=C(C=C4)OC)C

>  <InChI Std. ID>
InChI=1S/C25H33N3O/c1-6-8-20(9-7-2)28-16-19-12-13-27(22-11-10-21(29-5)14-17(22)3)25-24(19)23(28)15-18(4)26-25/h10-11,14-16,20H,6-9,12-13H2,1-5H3

>  <InChI Key>
AIVXYLURMNSEIQ-UHFFFAOYSA-N

