Molecule FYI-1000427

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Molecule Summary:

ID: FYI-1000427
SMILES: COc1ccc(cc1)C1CC(=NN1)c1c(O)ccc2c1OC(=O)C=C2C

Received at FYIcenter.com on: 2021-06-24

Molecule ID: FYI-1000427 Edit

Molecule Structure SMILES String: COc1ccc(cc1)C1CC(=NN1)c1c(O)ccc2c1OC(=O)C=C2C

Download SDF Download SVG Structure in 2D SDF:

FYI-1000427
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
   14.1008    7.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8883    7.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6759    7.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4635    7.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2509    7.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2509    5.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4635    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6759    5.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596    5.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227    3.4644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8922    3.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    6.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840    7.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    2.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8505    0.0000 C   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  6  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
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 25 19  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000427-3D
FYIcenter.com

 44 47  0  0  1  0  0  0  0  0999 V2000
    2.2080   -0.8471   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    0.3441   -0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    1.3652   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295    1.3036   -1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    2.4159   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696    3.6132   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765    3.6703    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    2.5538    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5487    4.7713   -0.5900 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9462    6.0910   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025    6.9058    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863    6.3455    1.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470    5.1225    0.7075 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    8.2882    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607    9.3311    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5009    9.1228    1.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664   10.6498    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531   10.9256   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    9.8773   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038    8.5832   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233    7.5130   -0.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    7.5949   -1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263    6.6146   -1.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    8.9192   -2.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   10.0172   -1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   11.3346   -2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738   -1.5345   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222   -1.3402   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.6452   -2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    0.4040   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7883    2.3320   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    4.5788    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    2.6126    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514    4.5040   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    5.9781   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5466    6.5581   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9948    4.3883    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776    8.1578    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579   11.4699    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   11.9545   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    8.9269   -2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338   11.2499   -3.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699   11.7110   -2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   12.0688   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-11-04, 1692👍, 0💬