Molecule FYI-1006534

A

Molecule Summary:

ID: FYI-1006534
Names:
InChIKey: VMVIBLQMVOJASV-UHFFFAOYSA-N
SMILES: CN2C(N(=O)=O)=C(NCc1ccc(F)cc1)CC24OC(=O)c3ccccc34

Received at FYIcenter.com on: 2024-01-01

Molecule ID: FYI-1006534 Edit

Molecule Structure InChIKey: VMVIBLQMVOJASV-UHFFFAOYSA-N

Molecule Structure SMILES String: CN2C(N(=O)=O)=C(NCc1ccc(F)cc1)CC24OC(=O)c3ccccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1006534
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
   12.9186    4.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7061    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4272    4.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    4.7967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598    6.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    5.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717    6.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    5.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.4133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7577    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6946    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0639    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4965    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5598    2.6629    0.0000 C   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  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  2  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  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 20 14  1  0  0  0  0
 21 11  1  0  0  0  0
 21  4  1  0  0  0  0
 22  4  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 27  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006534-3D
FYIcenter.com

 43 46  0  0  1  0  0  0  0  0999 V2000
    1.2461    1.5939   -0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    1.8152   -1.0831 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693    2.1491   -2.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    3.3510   -2.6242 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105    3.4309   -3.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    4.1685   -1.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    1.0387   -3.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    0.8376   -4.4388 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    1.2365   -5.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8861    1.6520   -6.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292    0.8704   -7.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    1.2848   -9.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5412    2.4864   -8.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327    2.8816   -9.9206 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    3.2862   -7.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773    2.8756   -6.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -0.1724   -2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    0.5774   -0.7669 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3830    0.6215    0.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850    1.5769    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717    2.3575    1.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    1.2201    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620    1.1738    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6041    0.0661    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9554   -1.0033   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220   -0.8601   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559    0.3667   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    0.9441    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476    1.0694   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    2.5220   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072   -0.0227   -4.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513    2.0506   -5.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    0.3769   -5.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -0.0685   -8.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    0.6759   -9.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    4.2284   -7.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    3.5363   -5.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -0.9629   -2.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569   -0.6009   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    1.9145    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6530   -0.0549    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4513   -1.9605   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836   -1.7670   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  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  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-10, 1723👍, 0💬