Molecule Editor

Molecule ID: FYI-1006616 Edit

Molecule Structure InChIKey: OBDXCTCNNPNNEO-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3c(c1ccc(N(=O)=O)cc1)c(=O)oc4cc(OCCn2ccnn2)ccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1006616
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.4904    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  5 13  1  0  0  0  0
  8 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 12 15  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006616-3D
FYIcenter.com

 45 48  0  0  0  0  0  0  0  0999 V2000
   -0.2829   -2.9964   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656   -1.5138   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076   -0.9784    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218   -1.8210   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858   -2.3123    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758   -3.0458    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4059   -3.2820   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6641   -4.0386   -0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1081   -4.4798    0.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2026   -4.2004   -1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461   -2.8006   -1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -2.0788   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    0.4989    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574    0.9873    0.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    1.3081    0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    0.7688    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    1.7058   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    1.2700    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    2.0970   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    3.3699    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175    4.1884    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    5.4711    1.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    6.7176    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    7.5527    1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753    6.8086    2.8278 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    5.5299    2.5081 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939   -0.1007   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375   -1.0284    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009   -0.6045    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.6129   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -3.3140    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278   -3.2448   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -2.1081    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044   -3.4085    2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318   -2.9633   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274   -1.6966   -2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    2.7547   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280    3.2039    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2215    4.3623   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    3.6711    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928    6.9025   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873    8.6321    1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215   -0.4602   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953   -2.0847    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  2  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  2  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
$$$$