Molecule FYI-1003119

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A

Molecule Summary:

ID: FYI-1003119
Names:
InChIKey: IUFDTBMAILWFOE-RQZCQDPDSA-N
SMILES: Oc1ccccc1c2nnc(S)n2/N=C/c3ccccc3Cl

Received at FYIcenter.com on: 2023-05-12

Molecule ID: FYI-1003119 Edit

Molecule Structure InChIKey: IUFDTBMAILWFOE-RQZCQDPDSA-N

Molecule Structure SMILES String: Oc1ccccc1c2nnc(S)n2/N=C/c3ccccc3Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1003119
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.4197    2.9612    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    5.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3656    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    6.2923    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
    3.6374    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    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
    0.0000    2.1000    0.0000 C   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
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    7.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    8.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063    9.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    9.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    7.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    6.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331    5.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  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
 11 10  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
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  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
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003119-3D
FYIcenter.com

 33 35  0     0  0  0  0  0  0999 V2000
   -2.1561   -1.2149   -2.2747 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    4.2649   -0.1528 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587   -1.5147   -1.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.5419    0.1790 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    0.9258   -0.1136 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    2.2848   -0.2601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740    1.4588    0.4918 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    0.5250    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -0.8801    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -1.8479   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925   -1.2410    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    2.6968   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475   -3.1768   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422   -2.5699    1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    0.4539   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -3.5379    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465    0.6807   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151   -0.3865   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360    1.1079    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823   -0.5731   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032    0.9214    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9265    0.0810    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -0.5012    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614    2.8456   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182   -3.9412   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -2.8513    2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -4.5725    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    0.1959   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    1.7691    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8604   -1.2247   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051    1.4304    1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910   -0.0642    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -2.3143   -2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 12  2  0  0  0  0
  3 10  1  0  0  0  0
  3 33  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
$$$$

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2023-06-12, 2347👍, 0💬