Molecule FYI-1000434

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Molecule Summary:

ID: FYI-1000434
SMILES: O=C1Oc2ccccc2C=C1C=1CC(NN=1)c1ccco1

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

Molecule ID: FYI-1000434 Edit

Molecule Structure SMILES String: O=C1Oc2ccccc2C=C1C=1CC(NN=1)c1ccco1

Download SDF Download SVG Structure in 2D SDF:

FYI-1000434
FYIcenter.com

 21 24  0  0  0  0  0  0  0  0999 V2000
    8.2487    0.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2487    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4611    2.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4611    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4611    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2487    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2487    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8238    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    0.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  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
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 12  2  0  0  0  0
 17 14  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
 21 20  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000434-3D
FYIcenter.com

 33 36  0  0  1  0  0  0  0  0999 V2000
   -2.9592    0.4767   -1.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    0.0668   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    0.8790   -0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    0.4538    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    1.3424    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    0.9621    0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -0.2937    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -1.1771    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -0.8030    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -1.6895    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -1.2859   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -2.2966   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381   -2.2874   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7251   -3.4888   -1.1633 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.1008   -4.0529    0.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -3.2657    0.5859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1505   -3.1047   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8126   -2.3120   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1766   -2.3093   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2643   -3.1073   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0427   -3.5957   -1.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    2.3166   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    1.6430    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -0.5884    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865   -2.1524    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -2.6883    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -2.4292   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -1.3545   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590   -4.2123   -1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656   -4.4470    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595   -1.7859    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9948   -1.7855    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0780   -3.4078   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  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 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
$$$$

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2022-11-09, 2158👍, 0💬