Molecule Editor

Molecule ID: FYI-1016464 Edit

Molecule Structure InChIKey: RXIDWPMQQABNTP-LDCSAYNUSA-N

Molecule Structure SMILES String: CC5(C)c1ccccc1N(CCOC(=O)/C(C#N)=C/c4ccc3cc(N2CCCCC2)ccc3c4)[C@]57C=Cc6cc([N+](=O)O)ccc6O7

Download SDF Download SVG Structure in 2D SDF:

FYI-1016464
FYIcenter.com

 48 54  0  0  1  0  0  0  0  0999 V2000
    4.8497   10.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    6.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132    5.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8043    4.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1358    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1761    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5076    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7986    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7583    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0494    0.9368    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.0090    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3809    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8850    6.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    7.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6229    7.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7693    8.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    8.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842    9.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9168   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861   11.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229   10.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   13.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   15.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   15.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   15.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   17.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   17.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   19.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   20.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   19.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   17.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  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
 20 16  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
  9 21  1  6  0  0  0
 22  9  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  2  0  0  0  0
 26  8  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 30 25  1  0  0  0  0
 31  4  2  0  0  0  0
 32  3  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 35  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  2  0  0  0  0
 40 33  1  0  0  0  0
 41 38  1  0  0  0  0
 42 41  2  0  0  0  0
 42 37  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 48 43  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016464-3D
FYIcenter.com

 85 91  0  0  1  0  0  0  0  0999 V2000
    3.0644    2.2573    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    0.7358    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.5006   -1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.1891    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965    0.2847   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7285   -0.2492   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8781   -0.8427    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005   -0.9193    1.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -0.4120    1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -0.4200    2.1549 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   -0.7530    3.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -2.2370    3.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -2.4197    5.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -2.3146    5.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -2.5344    5.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199   -1.8051    7.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528   -1.5220    7.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414   -1.2871    7.9287 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316   -1.5974    7.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -1.2660    9.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -2.1895   10.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -2.1660   11.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918   -1.1873   12.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -1.1781   13.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862   -0.3743   14.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -0.9818   14.8588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246   -2.3617   15.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665   -3.1963   15.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -2.4546   16.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -1.0937   15.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092   -0.2447   15.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253    0.9275   13.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944    1.1410   12.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -0.0041   11.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -0.1121    9.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -0.0617    1.2325 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6868   -1.3865    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616   -1.8053    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899   -0.9749    2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -1.4858    2.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903   -0.7013    3.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -1.2793    4.4452 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2762   -0.8583    5.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459   -2.3080    4.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    0.6176    3.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    1.1248    3.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640    0.3106    2.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    0.8299    1.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    2.7741   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    2.4830    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    2.6974    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    1.1101   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    0.7658   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251   -0.5404   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895    0.7697   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774   -0.1932   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436   -1.2502    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284   -1.3825    2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -0.1480    4.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046   -0.4634    4.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -2.8538    3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278   -2.5937    3.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477   -1.8619    7.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -2.9632    9.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -2.8462   12.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -0.8518   13.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -2.3053   16.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -2.9426   14.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -4.1403   16.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -3.4621   14.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -2.3246   17.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4654   -3.0495   16.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -0.5633   16.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711   -1.2503   14.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -0.0067   16.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    0.6933   15.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    1.7512   14.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    2.1422   11.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    0.7177    9.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -2.0134    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -2.7506    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -2.5184    2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530   -2.3374    3.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074    1.2335    4.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    2.1343    3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 36  1  0  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 55  1  0  0  0  0
  6  7  1  0  0  0  0
  6 56  1  0  0  0  0
  7  8  2  0  0  0  0
  7 57  1  0  0  0  0
  8  9  1  0  0  0  0
  8 58  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 12 13  1  0  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  3  0  0  0  0
 19 20  1  0  0  0  0
 19 63  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  2  0  0  0  0
 21 22  2  0  0  0  0
 21 64  1  0  0  0  0
 22 23  1  0  0  0  0
 22 65  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  2  0  0  0  0
 24 25  2  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 30  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 31  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 33  2  0  0  0  0
 32 77  1  0  0  0  0
 33 34  1  0  0  0  0
 33 78  1  0  0  0  0
 34 35  1  0  0  0  0
 35 79  1  0  0  0  0
 36 37  1  6  0  0  0
 36 48  1  0  0  0  0
 37 38  2  0  0  0  0
 37 80  1  0  0  0  0
 38 39  1  0  0  0  0
 38 81  1  0  0  0  0
 39 40  1  0  0  0  0
 39 47  2  0  0  0  0
 40 41  2  0  0  0  0
 40 82  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 83  1  0  0  0  0
 45 46  2  0  0  0  0
 45 84  1  0  0  0  0
 46 47  1  0  0  0  0
 46 85  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
$$$$