Molecule Editor

Molecule ID: FYI-1015931 Edit

Molecule Structure InChIKey: MLEBIDPCCLQDAR-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4cncc(c3nc(NCc1n[nH]c(N)c1C#N)c2cc(OC)c(OC)cc2n3)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1015931
FYIcenter.com

 32 35  0  0  0  0  0  0  0  0999 V2000
   10.7028   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    4.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    1.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503    0.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 19 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  3  0  0  0  0
 22 11  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 27  2  0  0  0  0
 31 30  1  0  0  0  0
 31 22  1  0  0  0  0
 32 31  2  0  0  0  0
 32  9  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015931-3D
FYIcenter.com

 52 55  0  0  0  0  0  0  0  0999 V2000
    5.9787   -1.5265    1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -0.4425    0.8076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.4703    1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    1.5177    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    2.5214    1.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184    2.4800    2.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    1.4833    3.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973    1.5056    4.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    2.7026    5.2787 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    2.7113    6.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    3.9376    7.2452 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661    5.0974    6.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925    6.4625    7.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    6.6631    8.1181 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175    7.9824    8.3821 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    8.6486    7.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    9.9774    7.7506 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494    7.6754    6.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925    7.8608    5.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395    7.9953    5.1317 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938    1.5166    7.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8763    1.4292    8.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    0.2152    9.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    0.5563   10.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -0.2789   11.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -0.9644    8.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -2.2880    8.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155   -2.7960   10.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -0.8594    7.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    0.3378    6.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    0.3197    5.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    0.4571    2.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639   -2.1242    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445   -2.1699    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3017    8.3786    9.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   10.5949    8.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099   10.4786    7.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    2.3599    9.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8633   -0.8181   12.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5737   -2.5806   10.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -2.4722   10.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116   -1.7795    6.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -0.3359    3.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 35  1  0  0  0  0
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  3  4  1  0  0  0  0
  3 32  2  0  0  0  0
  4  5  2  0  0  0  0
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  5  6  1  0  0  0  0
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  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  2  0  0  0  0
  9 10  2  0  0  0  0
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 10 21  1  0  0  0  0
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 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 30  2  0  0  0  0
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 22 44  1  0  0  0  0
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 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 45  1  0  0  0  0
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 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
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 30 31  1  0  0  0  0
 32 52  1  0  0  0  0
M  END
$$$$