Molecule FYI-1013982

A

Molecule Summary:

ID: FYI-1013982
Names:
InChIKey: CYMDVRQISVLVNY-XBXARRHUSA-N
SMILES: Cn1cccc1c2cc(C(=O)NC/C=C/S(C)(=O)=O)[nH]n2

Received at FYIcenter.com on: 2025-02-14

Molecule ID: FYI-1013982 Edit

Molecule Structure InChIKey: CYMDVRQISVLVNY-XBXARRHUSA-N

Molecule Structure SMILES String: Cn1cccc1c2cc(C(=O)NC/C=C/S(C)(=O)=O)[nH]n2

Download SDF Download SVG Structure in 2D SDF:

FYI-1013982
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
   12.7410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0321    1.3695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3110    1.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1647    3.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7953    3.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0953    2.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    2.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7661    3.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6335    1.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029    1.0511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.9469    0.0000 O   0  0  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
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013982-3D
FYIcenter.com

 37 38  0  0  0  0  0  0  0  0999 V2000
   -1.7593    1.3630    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932    0.6328    0.8589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -0.7231    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   -1.0605   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520    0.1298   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873    1.1652   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    2.5874   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    3.1079   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909    4.4503   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    5.5283   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    6.6597   -0.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    5.2003   -2.4591 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    6.1857   -3.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    6.2753   -2.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262    7.1473   -1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545    7.3411   -1.0258 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825    6.1289    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8828    6.9580   -2.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0576    8.6439   -0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    4.6420    0.3055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614    3.5365    0.7163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607    0.6824    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247    2.1490    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    1.7763    2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -1.3355    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363   -2.0558   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    0.2085   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597    2.5633   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330    4.2712   -2.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    7.1518   -3.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    5.8690   -4.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041    5.6581   -3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    7.7942   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9746    5.1317   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3153    6.3170    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729    6.2279    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336    5.5129    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
$$$$

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2025-03-12, 1137👍, 0💬