Molecule Editor

Molecule ID: FYI-1013479 Edit

Molecule Structure InChIKey: JJYAMWJNSSHKBC-PRWGORGTSA-K

Molecule Structure SMILES String: [2H]C([2H])(C)c3c(C)c4cc2c(C)c1CC[C@@H](C(=O)[O-])c(c1[C@@H]2C)c6[n-]c(cc5nc(cc3n4)c(C)c5C)c(C)c6CCC(=O)[O-].[Ni+2]

Download SDF Download SVG Structure in 2D SDF:

FYI-1013479
FYIcenter.com

 46 50  0  0  1  0  0  0  0  0999 V2000
   14.2073   11.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1812   10.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8860   10.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3894   12.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1744    9.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0299    8.6948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2701    9.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3023    7.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7498    6.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6814    5.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1078    4.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161    3.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4233    2.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4976    1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2956    1.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4782    3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7933    3.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3760    4.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4234    4.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9740    5.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5615    6.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    7.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0012    8.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160    8.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6078    8.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0423    6.8900    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.3061    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827    6.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    6.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953    5.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039    7.3789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1860    3.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0033    2.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3140    5.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939    3.8542    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.8350    4.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1624    5.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4176    5.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9607    7.2394    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   18.6730    6.4410    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   17.8746    4.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7227    3.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3789    0.0000 Ni  0  2  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  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  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 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  6  0  0  0
 20 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 26  5  1  0  0  0  0
 27 25  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 33 20  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 35 16  1  0  0  0  0
 33 36  1  1  0  0  0
 37 36  2  0  0  0  0
 38 36  1  0  0  0  0
 39 11  1  0  0  0  0
 40 39  2  0  0  0  0
 40  9  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 45 39  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013479-3D
FYIcenter.com

 80 84  0  0  1  0  0  0  0  0999 V2000
    3.3575    0.7272   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    0.0207   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910    0.8338   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -0.9121   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -0.2036    1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915    0.3228    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    1.5827    1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769   -0.2947    3.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    0.1382    4.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237    1.3992    5.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    2.5768    4.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939    2.7553    3.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625    3.6865    4.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    4.9994    3.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    6.0054    4.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    6.0254    5.6687 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6736    7.2715    6.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555    7.5612    7.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    8.1093    6.2099 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9060    4.7068    6.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223    3.5240    6.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226    1.9684    6.6093 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7824    1.2435    7.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611    4.6447    7.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302    5.3026    8.8678 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.0274    5.1903    9.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    5.7087   11.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    5.1164   10.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689    3.5041    9.6501 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    3.7563    8.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976    0.6860    5.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -0.2527    3.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690   -1.1667    3.6158 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    6.1380    9.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    7.8869   10.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165    6.3681   10.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214    7.0827    9.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9429    4.3400    9.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9179    3.8651   10.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544    4.0298    8.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6811    3.3157    7.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6324    3.7404    6.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    2.9043    5.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157    2.9045    5.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0322    2.0900    4.3103 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6684   -0.2353    0.8891 Ni  0  2  0  0  0  0  0  0  0  0  0  0
    1.9468   -0.3535   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -1.5220   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -1.3790   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392    2.2863    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    1.4590    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    1.5629    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157   -0.7700    5.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371    1.8020    3.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811    3.1280    2.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    3.2301    2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911    4.9897    3.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    4.9865    3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    5.7556    5.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    6.8701    4.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811    6.1278    5.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.7104    7.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6144    1.2553    6.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358    0.1622    7.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    1.6637    7.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498    5.5116   12.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -0.4392    4.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    8.7591   11.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    7.7100   10.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278    8.9843    9.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    7.2810    8.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096    6.0387    8.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    7.3465    9.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7626    4.2760   11.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8378    4.2434   10.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8014    2.7829   10.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778    2.2937    7.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330    3.4970    7.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721    4.8316    5.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7020    3.5541    5.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5  6  2  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  2  3  0  0  0
  9 53  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 16  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 61  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 62  1  1  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 38  2  0  0  0  0
 27 28  2  3  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 36  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  2  3  0  0  0
 31 67  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  3  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 37  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 77  1  0  0  0  0
 41 78  1  0  0  0  0
 42 43  1  0  0  0  0
 42 79  1  0  0  0  0
 42 80  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
$$$$