Molecule FYI-1006433

A

Molecule Summary:

ID: FYI-1006433
Names:
InChIKey: KJONHKAYOJNZEC-UHFFFAOYSA-N
SMILES: O=C3CN=C(c1ccccc1)c2cc(N(=O)=O)ccc2N3

Received at FYIcenter.com on: 2023-12-17

Molecule ID: FYI-1006433 Edit

Molecule Structure InChIKey: KJONHKAYOJNZEC-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C3CN=C(c1ccccc1)c2cc(N(=O)=O)ccc2N3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006433
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.1821    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166    2.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.6173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    3.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328    5.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475    7.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    8.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834    7.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949    5.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    0.7830    0.0000 N   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
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18 14  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 12  1  0  0  0  0
 21 20  1  0  0  0  0
 21  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006433-3D
FYIcenter.com

 32 34  0     0  0  0  0  0  0999 V2000
    1.4030    4.3862   -0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -1.7967    0.0442 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7394   -2.7420    0.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974    2.8785   -0.6929 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382    1.4124    0.8593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781   -1.7755    0.3932 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3678    0.5429    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    1.6650   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    0.4555    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -0.8098    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508   -0.5864    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    1.5950   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    2.6624    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -0.6222    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    3.3739   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    0.4608   -0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -1.5954   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -1.1876    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   -2.7790   -1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -2.3712    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -3.1668   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -1.4347    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    3.4823   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876    2.4396   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    3.2847    1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    2.5343    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187    0.4638   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -1.3065   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -0.5894    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254   -3.3941   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852   -2.6743    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405   -4.0874   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
$$$$

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2023-12-31, 1546👍, 0💬