
 CHEMBL1939595

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.0506    1.5417    1.7971 C   0  0  0  0  0
    2.5556    1.4097    1.6067 C   0  0  0  0  0
    3.0115    1.5147    0.1364 C   0  0  0  0  0
    2.5505    2.8209   -0.5244 C   0  0  0  0  0
    4.5121    1.3377    0.0348 C   0  0  0  0  0
    5.2189    0.1550   -0.1671 C   0  0  0  0  0
    4.7959   -1.2039   -0.2978 C   0  0  0  0  0
    3.6122   -1.5441   -0.3370 O   0  0  0  0  0
    5.8468   -2.1300   -0.3539 N   0  0  0  0  0
    7.1797   -1.7031   -0.4715 C   0  0  0  0  0
    7.5355   -0.4556   -0.4162 N   0  0  0  0  0
    6.5522    0.4409   -0.2117 N   0  0  0  0  0
    6.7415    1.7812    0.0217 C   0  0  0  0  0
    5.4967    2.3577    0.1770 C   0  0  0  0  0
    8.0850    2.4099    0.0873 C   0  0  0  0  0
    8.2817   -2.7206   -0.6408 C   0  0  0  0  0
    9.4857   -2.6360    0.0960 C   0  0  0  0  0
   10.4581   -3.6506   -0.0469 C   0  0  0  0  0
   10.2561   -4.7277   -0.9082 C   0  0  0  0  0
    9.1004   -4.7625   -1.6848 C   0  0  0  0  0
    8.1353   -3.7561   -1.5746 C   0  0  0  0  0
   11.1070   -5.7812   -1.0939 O   0  0  0  0  0
   12.2878   -5.8081   -0.3002 C   0  0  0  0  0
    9.8123   -1.4772    1.0014 C   0  0  0  0  0
    5.4385   -3.5251   -0.2549 C   0  0  0  0  0
    0.7810    1.3107    2.8328 H   0  0  0  0  0
    0.5068    0.8535    1.1429 H   0  0  0  0  0
    0.7111    2.5612    1.5907 H   0  0  0  0  0
    2.8689    0.4380    2.0103 H   0  0  0  0  0
    3.0581    2.1719    2.2160 H   0  0  0  0  0
    2.5324    0.7046   -0.4272 H   0  0  0  0  0
    2.8692    3.6982    0.0494 H   0  0  0  0  0
    1.4599    2.8562   -0.6124 H   0  0  0  0  0
    2.9604    2.9142   -1.5367 H   0  0  0  0  0
    5.3184    3.4071    0.3765 H   0  0  0  0  0
    8.8803    1.6826    0.2734 H   0  0  0  0  0
    8.1196    3.1449    0.8990 H   0  0  0  0  0
    8.3051    2.9282   -0.8511 H   0  0  0  0  0
   11.3745   -3.5714    0.5309 H   0  0  0  0  0
    8.9501   -5.5807   -2.3854 H   0  0  0  0  0
    7.2708   -3.7990   -2.2306 H   0  0  0  0  0
   12.8279   -6.7309   -0.5337 H   0  0  0  0  0
   12.0503   -5.8250    0.7689 H   0  0  0  0  0
   12.9435   -4.9667   -0.5466 H   0  0  0  0  0
   10.7250   -1.6637    1.5788 H   0  0  0  0  0
    9.0088   -1.2985    1.7209 H   0  0  0  0  0
    9.9965   -0.5774    0.4050 H   0  0  0  0  0
    5.2160   -3.8956   -1.2605 H   0  0  0  0  0
    4.5313   -3.6279    0.3485 H   0  0  0  0  0
    6.2123   -4.1376    0.2123 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5 14  1  0  0  0
  5  6  2  0  0  0
  6 12  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 25  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 24  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1939595

>  <PubChem CID>
57400681

>  <Formula>
C20H25N3O2

>  <Molecular Weight>
339.439000

>  <IUPAC Name>
5-butan-2-yl-2-(4-methoxy-2-methylphenyl)-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(C)C1=C2C(=O)N(C(=NN2C(=C1)C)C3=C(C=C(C=C3)OC)C)C

>  <Isomeric SMILES>
CCC(C)C1=C2C(=O)N(C(=NN2C(=C1)C)C3=C(C=C(C=C3)OC)C)C

>  <InChI Std. ID>
InChI=1S/C20H25N3O2/c1-7-12(2)17-11-14(4)23-18(17)20(24)22(5)19(21-23)16-9-8-15(25-6)10-13(16)3/h8-12H,7H2,1-6H3

>  <InChI Key>
ADUCQYPMTFLOKC-UHFFFAOYSA-N

