Molecule FYI-1010878

A

Molecule Summary:

ID: FYI-1010878
Names:
InChIKey: HQXBLDNBGAWOFW-MRVPVSSYSA-N
SMILES: N[C@H](Cc2nnc(c1ccccc1)nn2)[B-](F)(F)F

Received at FYIcenter.com on: 2024-07-16

Molecule ID: FYI-1010878 Edit

Molecule Structure InChIKey: HQXBLDNBGAWOFW-MRVPVSSYSA-N

Molecule Structure SMILES String: N[C@H](Cc2nnc(c1ccccc1)nn2)[B-](F)(F)F

Download SDF Download SVG Structure in 2D SDF:

FYI-1010878
FYIcenter.com

 19 20  0  0  1  0  0  0  0  0999 V2000
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
   10.3995    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   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
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  3 16  1  0  0  0  0
  3  4  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
  4 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010878-3D
FYIcenter.com

 29 30  0  0  1  0  0  0  0  0999 V2000
    2.1960    2.2244    0.3013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065    0.7617    0.2887 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9370    0.1265   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    0.6251   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    0.4073   -2.4995 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    0.8736   -3.6464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212    1.5779   -3.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    2.1374   -4.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808    1.9151   -6.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    2.4636   -7.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    3.2392   -7.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093    3.4641   -6.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247    2.9168   -4.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    1.7860   -2.4964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855    1.3162   -1.3505 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    0.2132    1.7055 B   0  5  0  0  0  0  0  0  0  0  0  0
    4.1571    0.8531    2.0044 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    0.5066    2.7792 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -1.2256    1.6332 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    2.6573    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531    2.5392    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    0.4689   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -0.9802   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    0.3759    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    1.3210   -6.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495    2.2899   -8.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088    3.6669   -8.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    4.0666   -6.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657    3.1111   -4.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  2 22  1  6  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 1798👍, 0💬