Molecule FYI-1013473

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A

Molecule Summary:

ID: FYI-1013473
Names:
InChIKey: KARLHSXHJWOYMJ-UHFFFAOYSA-N
SMILES: COc3ccc(NC(=O)CCc2nc1ccccc1s2)cc3C

Received at FYIcenter.com on: 2024-12-11

Molecule ID: FYI-1013473 Edit

Molecule Structure InChIKey: KARLHSXHJWOYMJ-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(NC(=O)CCc2nc1ccccc1s2)cc3C

Download SDF Download SVG Structure in 2D SDF:

FYI-1013473
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    5.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    7.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  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
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 12  4  1  0  0  0  0
 13  2  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013473-3D
FYIcenter.com

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.3218   -0.6082    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654    0.0427    0.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345    0.8638    0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283    0.6577    2.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    1.5568    3.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428    2.6579    2.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516    3.6141    3.5009 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577    3.8005    4.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528    3.2549    5.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547    4.7970    5.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414    4.1102    6.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    3.0207    6.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9179    3.0436    5.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6293    1.8657    4.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4180    1.5215    3.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0909    0.2957    3.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9866   -0.5867    4.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071   -0.2707    6.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341    0.9622    6.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5064    1.6266    7.2271 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    2.8192    1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608    1.9408    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268    2.1814   -1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -1.0793   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.1128    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   -1.4013    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352   -0.1938    2.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    1.3521    4.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104    4.2480    3.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    5.6118    5.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837    5.2361    4.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847    3.7046    7.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9202    4.8504    7.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4941    2.2114    3.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6977    0.0332    2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5160   -1.5367    4.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1223   -0.9618    6.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887    3.6575    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    3.1566   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214    2.1791   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341    1.4125   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
$$$$

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2025-01-07, 336👍, 0💬