Molecule FYI-1004530

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A

Molecule Summary:

ID: FYI-1004530
Names:
InChIKey: XNGZYISWZYEUHF-PFONDFGASA-N
SMILES: O=C(O)c2cccc(/N=N\\c1cccc(O)c1)c2

Received at FYIcenter.com on: 2023-09-12

Molecule ID: FYI-1004530 Edit

Molecule Structure InChIKey: XNGZYISWZYEUHF-PFONDFGASA-N

Molecule Structure SMILES String: O=C(O)c2cccc(/N=N\c1cccc(O)c1)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004530
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2125    3.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774    4.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    3.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644    2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1328    2.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0734    3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    4.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    1.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
  1 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004530-3D
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.1252    0.2683   -0.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271    0.1187   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923    1.1447    0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -1.2117   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -2.2034   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -3.4712   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473   -3.7315   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543   -2.7356    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371   -3.0486    1.2363 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753   -2.3439    1.1553 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505   -1.3015    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462   -1.4536   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2088   -0.4043   -2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7206    0.8020   -1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9494    0.9515   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4621    2.1080    0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708   -0.0836    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218   -1.4941    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380    0.9188    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937   -1.9923   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -4.2532   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916   -4.7242   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852   -2.4002   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0332   -0.5400   -3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9504    1.5974   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6277    2.7319   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8850    0.0497    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371   -0.7617    1.3498 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  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
$$$$

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2023-09-16, 2147👍, 0💬