Molecule FYI-1014540

A

Molecule Summary:

ID: FYI-1014540
Names:
InChIKey: BVMRDODUHNOMLW-UHFFFAOYSA-N
SMILES: O=P(O)(O)Oc3cc(c1ccc(C(F)(F)F)cc1)nc(N2CCOCC2)n3

Received at FYIcenter.com on: 2025-04-26

Molecule ID: FYI-1014540 Edit

Molecule Structure InChIKey: BVMRDODUHNOMLW-UHFFFAOYSA-N

Molecule Structure SMILES String: O=P(O)(O)Oc3cc(c1ccc(C(F)(F)F)cc1)nc(N2CCOCC2)n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1014540
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.2497    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   10.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    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  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014540-3D
FYIcenter.com

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.1131    0.4508    0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965    0.2687    0.3807 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893   -1.3325    0.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    0.7480   -1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    0.0653   -0.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    1.1375   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694    2.4248   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657    3.4110   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    4.8224   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685    5.3245    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666    6.6224    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502    7.4745   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    8.8759   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325    9.1706    0.7341 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    9.8269   -0.7888 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645    9.1055   -1.3611 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575    7.0007   -1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548    5.6928   -1.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017    3.1219   -1.7956 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    1.8279   -1.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6311    1.5342   -2.8826 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998    0.1380   -3.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2998   -0.2311   -2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    0.6949   -2.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811    2.0281   -2.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176    2.4983   -3.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9973    0.8264   -1.3507 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   -1.4973    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    0.7932   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    2.6682    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    4.7013    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    6.9580    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575    7.6453   -2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    5.3440   -2.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1750    0.0445   -4.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2088   -0.5790   -2.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6344   -1.2241   -2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1579   -0.2561   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    2.6888   -2.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8397    2.0499   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9357    2.5484   -4.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4657    3.5156   -2.7535 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
  2  5  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  2  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-05-12, 1158👍, 0💬