Molecule FYI-1003517

A

Molecule Summary:

ID: FYI-1003517
Names:
InChIKey: KIYYSKUJVLJWPM-UHFFFAOYSA-N
SMILES: O=C4C=C(CNC(=O)C2=CC1C=CC(Cl)CC1N2)C3C=CC=CC3N4

Received at FYIcenter.com on: 2023-06-26

Molecule ID: FYI-1003517 Edit

Molecule Structure InChIKey: KIYYSKUJVLJWPM-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C4C=C(CNC(=O)C2=CC1C=CC(Cl)CC1N2)C3C=CC=CC3N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003517
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
   12.8028    0.0917    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    2.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    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  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  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 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 25 15  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003517-3D
FYIcenter.com

 45 48  0  0  1  0  0  0  0  0999 V2000
    2.5980   -2.8529    0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -4.0282   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -4.9269   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330   -5.2663   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293   -4.1370   -2.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523   -4.6601   -3.1882 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -4.5437   -4.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -4.1427   -5.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5723   -5.0085   -5.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531   -5.1261   -6.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7878   -5.8373   -7.1654 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5000   -5.0711   -8.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786   -4.4594   -8.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4077   -4.4838   -6.7286 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1709   -4.6251   -7.0684 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0139   -5.5945   -5.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5750   -6.0999   -5.8406 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7491   -5.4926   -4.7778 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -5.9992   -2.2544 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0934   -7.4481   -2.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -8.3706   -2.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -8.0366   -2.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -6.8079   -1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -5.9678   -1.2651 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4328   -4.6413   -0.7823 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3396   -3.5533   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136   -3.4508   -2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4895   -6.8076   -7.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097   -4.9783   -9.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1241   -3.9009   -8.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2821   -3.5056   -6.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2311   -5.2485   -4.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6615   -6.4676   -5.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5799   -7.1814   -5.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0285   -7.7248   -3.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -9.4024   -2.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -8.8275   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -6.5772   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880   -6.4915   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780   -4.0041   -1.2248 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 25  1  0  0  0  0
  3  4  2  3  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-05, 1887👍, 0💬