Molecule Editor

Molecule ID: FYI-1001245 Edit

Molecule Structure SMILES String: Cc1cc(OCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)ccc1Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1001245
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.1418   10.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1418    8.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9294    8.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9294    6.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    6.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5044    6.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2921    6.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0132    6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763    5.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840    5.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7763    4.4507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1458    4.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1418    6.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3542    6.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3542    8.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5667    8.9341    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18 14  1  0  0  0  0
 19 18  2  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 21 20  2  0  0  0  0
 21  7  1  0  0  0  0
 22  4  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24  2  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001245-3D
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.6422    1.9948    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264    1.9806   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    1.7717   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232    1.7466   -1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690    1.5439   -1.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819    1.3659   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9481    1.1277   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6412   -0.0580   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480    0.3177   -0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1222   -0.5369   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4565   -0.9232    1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7904    0.0654    2.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0289   -0.2670    3.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9585   -1.6057    3.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1683   -1.9550    5.4049 N   0  3  0  0  0  0  0  0  0  0  0  0
  -10.3920   -1.0334    6.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1036   -3.1538    5.7148 O   0  5  0  0  0  0  0  0  0  0  0  0
   -9.6718   -2.6102    3.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4210   -2.2661    1.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0673    1.6553   -0.0624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8435    2.1624   -0.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844    1.9357   -2.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    2.1464   -3.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    2.1682   -2.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533    2.4305   -2.4660 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1328    1.8343    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    2.9624    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812    1.1950    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067    1.6320    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791    2.2562    0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    0.4956    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3243   -1.0846   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9027   -1.4201   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9593   -0.0053   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8378    1.1157    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2524    0.5264    4.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6281   -3.6571    3.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1843   -3.0564    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    1.9219   -3.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110    2.2929   -4.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
$$$$