Molecule FYI-1000431

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Molecule Summary:

ID: FYI-1000431
SMILES: Oc1ccc(cc1)C1CC(=NN1)c1c(O)ccc2c1OC(=O)C=C2C

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

Molecule ID: FYI-1000431 Edit

Molecule Structure SMILES String: Oc1ccc(cc1)C1CC(=NN1)c1c(O)ccc2c1OC(=O)C=C2C

Download SDF Download SVG Structure in 2D SDF:

FYI-1000431
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
   12.8882    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
    2.4686    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
    1.9617    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  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  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
 12  8  1  0  0  0  0
 13 10  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
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 19 18  2  0  0  0  0
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 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 24 18  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000431-3D
FYIcenter.com

 41 44  0  0  1  0  0  0  0  0999 V2000
    2.4725    0.1896   -0.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    0.1729   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    1.3484   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218    1.2889   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    0.0590    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -1.1170    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -1.0582   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025    0.0377    0.1148 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.8117   -0.7010   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4942   -1.8498   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075   -1.8298    0.9359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -0.6851    1.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2465   -2.8969   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2240   -3.6634   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5098   -3.5543    0.8665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9667   -4.6050   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7067   -4.8260   -2.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863   -4.1300   -3.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9933   -3.1597   -2.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680   -2.4438   -3.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687   -3.2135   -3.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -3.1178   -3.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423   -3.9993   -4.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978   -4.3736   -4.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0079   -5.0484   -5.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    1.1140   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.3135   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    2.2148   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -2.0920    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674   -1.9713   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    1.0682    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323   -1.0328   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640   -0.1079   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052   -0.7713    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8443   -2.9516    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7337   -5.1830   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2822   -5.5955   -3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417   -4.1957   -5.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8777   -5.5867   -5.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914   -5.7655   -6.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3597   -4.2937   -6.3507 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
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  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 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-11-04, 817👍, 0💬