Molecule FYI-1006336

Home > Molecule

A

Molecule Summary:

ID: FYI-1006336
Names:
InChIKey: PCJIFKJKKPCDNG-UHFFFAOYSA-N
SMILES: OC2Cc1ccccc1N2c3ncnc4[nH]cnc34

Received at FYIcenter.com on: 2023-12-10

Molecule ID: FYI-1006336 Edit

Molecule Structure InChIKey: PCJIFKJKKPCDNG-UHFFFAOYSA-N

Molecule Structure SMILES String: OC2Cc1ccccc1N2c3ncnc4[nH]cnc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1006336
FYIcenter.com

 19 22  0  0  0  0  0  0  0  0999 V2000
    3.6765    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    4.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    5.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703    7.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    7.3948    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  1  7  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006336-3D
FYIcenter.com

 30 33  0  0  1  0  0  0  0  0999 V2000
    1.4253   -0.2640    0.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -0.2061    0.0165 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3593    0.9977    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    0.3220    1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277    0.8917    3.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378    0.0476    4.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740   -1.3356    3.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -1.8880    2.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836   -1.0553    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750   -1.4239    0.5517 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -2.6571    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -3.6263    1.1689 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -4.7397    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904   -5.0382   -0.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -4.1172   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -4.1002   -2.4725 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330   -3.1708   -3.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994   -2.3939   -2.3263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354   -2.9737   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    0.5493   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -0.0600   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.6280    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    1.6011    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    1.9642    3.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941    0.4649    4.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513   -1.9873    4.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442   -2.9604    2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -5.4842    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842   -4.7116   -2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -3.1056   -4.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-29, 1399👍, 0💬