Molecule FYI-1008139

A

Molecule Summary:

ID: FYI-1008139
Names:
InChIKey: ABQQHMYFBPTSIV-IMQNPIOSSA-N
SMILES: N#C/C(=C/c4ccc(/C=C/c3ccc(/N=N/c2nc1ccccc1s2)c(Br)c3)s4)C(=O)O

Received at FYIcenter.com on: 2024-04-18

Molecule ID: FYI-1008139 Edit

Molecule Structure InChIKey: ABQQHMYFBPTSIV-IMQNPIOSSA-N

Molecule Structure SMILES String: N#C/C(=C/c4ccc(/C=C/c3ccc(/N=N/c2nc1ccccc1s2)c(Br)c3)s4)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1008139
FYIcenter.com

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.8193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.6866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    2.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    3.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    0.0493    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.2792    2.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9792    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3792    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2021    0.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5336    0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5336    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2021    2.3944    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6663    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9452    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0778    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2105    3.8610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0916    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9589    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3705    0.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  1  7  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 21 22  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  3  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008139-3D
FYIcenter.com

 45 48  0  0  0  0  0  0  0  0999 V2000
    0.9131    1.0154    1.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    1.2941    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    1.6301    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    0.6813    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9537    0.9085    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7351    0.9648   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1285    1.1067   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4172    1.2748    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    1.4857    1.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8413    1.5449    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1837    1.8363    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5754    1.5356    2.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8804    1.8346    3.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8501    2.4297    2.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0881    2.7489    3.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0846    2.6764    2.3535 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2687    3.1059    2.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4907    3.4915    4.1337 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7900    3.9364    4.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3305    4.4533    5.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6619    4.8715    5.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4604    4.7826    4.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9461    4.2721    3.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6025    3.8542    3.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6730    3.2005    1.8798 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4483    2.7074    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5618    3.5054   -0.1623 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.1412    2.4040    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9366    1.2188    1.9465 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    3.0834    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088    3.7954    0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838    3.6231    0.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -0.3549    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443    0.8539   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8865    1.0856   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    1.6396    2.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8483    1.4099   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8860    1.0583    3.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1489    1.5923    4.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7013    4.5279    6.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0762    5.2725    6.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4963    5.1131    4.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5700    4.2103    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8666    2.6294   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7253    3.0375    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  2  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  2  0  0  0  0
 12 13  2  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  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
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 44  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-15, 1931👍, 0💬