Molecule FYI-1013089

A

Molecule Summary:

ID: FYI-1013089
Names:
InChIKey: NTBSXQLAPVGFMA-UHFFFAOYSA-N
SMILES: N=S(=O)(Cc1ccc(Br)cc1F)c3nc2ccccc2s3

Received at FYIcenter.com on: 2024-11-13

Molecule ID: FYI-1013089 Edit

Molecule Structure InChIKey: NTBSXQLAPVGFMA-UHFFFAOYSA-N

Molecule Structure SMILES String: N=S(=O)(Cc1ccc(Br)cc1F)c3nc2ccccc2s3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013089
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   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
    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
    0.0000    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
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625    0.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778    1.4639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095    2.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5628    3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7298    2.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9830    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0694    4.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026    5.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6493    4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6436    1.2135    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3227    5.2559    0.0000 Br  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
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  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
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013089-3D
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.0016    0.1019   -0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.0864    0.1657 S   0  0  3  0  0  0  0  0  0  0  0  0
    3.2927    1.0052    0.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -1.5740    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350   -2.0431    1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   -1.7865    3.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355   -2.2168    4.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182   -2.8974    4.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704   -3.4708    5.8781 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7514   -3.1555    3.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171   -2.7297    1.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -2.9854    0.7079 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654    0.4179   -1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004   -0.3707   -2.2699 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828    0.2443   -3.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989   -0.2794   -4.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850    0.4495   -5.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678    1.6903   -5.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592    2.2368   -4.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    1.4997   -3.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    1.9232   -2.1760 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -0.0819    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982   -1.5612    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888   -2.2284   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1377   -1.2469    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587   -2.0139    5.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -3.6808    3.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -1.2487   -4.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369    0.0403   -6.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352    2.2443   -6.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9776    3.2066   -4.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

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2024-11-23, 1127👍, 0💬