Molecule FYI-1006976

A

Molecule Summary:

ID: FYI-1006976
Names:
InChIKey: ZMMJGEGLRURXTF-UHFFFAOYSA-N
SMILES: CC[n+]4c(c1ccccc1)c2cc(N)ccc2c3ccc(N)cc34.[Br-]

Received at FYIcenter.com on: 2024-01-24

Molecule ID: FYI-1006976 Edit

Molecule Structure InChIKey: ZMMJGEGLRURXTF-UHFFFAOYSA-N

Molecule Structure SMILES String: CC[n+]4c(c1ccccc1)c2cc(N)ccc2c3ccc(N)cc34.[Br-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1006976
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.9210    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1642    3.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    4.6150    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3348    5.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503    6.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8935    7.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2090    8.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8210    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054    8.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    6.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    6.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    6.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156    5.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037    5.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    4.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9935    4.6150    0.0000 Br  0  5  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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  4  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  1  0  0  0  0
 16 14  2  0  0  0  0
 17 16  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  2  0  0  0  0
 18  3  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  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
 24 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006976-3D
FYIcenter.com

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.5677   -1.0903   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -0.1372   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    0.8155   -1.0949 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7824    0.3423   -2.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -1.1334   -2.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619   -1.8689   -3.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008   -3.2411   -3.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.9476   -2.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677   -3.2649   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417   -1.8704   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970    1.2356   -3.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772    0.8291   -4.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236    1.6384   -5.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    1.1645   -6.7390 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    2.9661   -5.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826    3.4334   -4.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    2.5907   -3.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    3.0649   -2.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    4.4384   -1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    4.9344   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330    4.0690    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    4.5522    1.6173 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985    2.7255    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320    2.1657   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    0.4594    1.1990 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3010   -1.7701    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -1.7072   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -0.5322   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112   -0.6187    0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    0.3842    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -1.3760   -4.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225   -3.7600   -4.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939   -5.0254   -2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847   -3.8227   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551   -1.3883   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930   -0.1777   -4.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    0.1651   -6.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389    1.6959   -7.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680    3.6549   -6.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    4.4882   -4.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    5.1834   -2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206    6.0006   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    5.4163    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    3.8620    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    2.1501    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  2  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-31, 1091👍, 0💬