Molecule FYI-1004543

A

Molecule Summary:

ID: FYI-1004543
Names:
InChIKey: LVDOWXMECZLNRW-UHFFFAOYSA-O
SMILES: NS(=O)(=O)c1ccccc1NC(=O)c2cccc(C#CC[NH3+])c2

Received at FYIcenter.com on: 2023-09-13

Molecule ID: FYI-1004543 Edit

Molecule Structure InChIKey: LVDOWXMECZLNRW-UHFFFAOYSA-O

Molecule Structure SMILES String: NS(=O)(=O)c1ccccc1NC(=O)c2cccc(C#CC[NH3+])c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004543
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  4  3  2  0  0  0  0
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 22 15  2  0  0  0  0
 23 15  2  0  0  0  0
  1 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004543-3D
FYIcenter.com

 39 40  0  0  0  0  0  0  0  0999 V2000
    3.6255   -3.2330    5.5746 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -2.5743    4.4041 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225   -1.8006    5.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887   -3.6559    3.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414   -1.4666    3.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9608   -0.4794    4.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    0.4650    3.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    0.4684    2.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -0.5039    1.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -1.5408    2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -2.6004    1.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718   -2.9209    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -2.3547   -0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -4.0435   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -4.7081   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -5.5804   -2.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -5.7888   -2.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923   -5.1489   -2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454   -5.3219   -2.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594   -5.4726   -2.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0746   -5.6484   -3.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0589   -6.7667   -4.4768 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7776   -4.2921   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465   -3.0027    6.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6103    1.1952    4.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    1.2161    2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988   -0.4161    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163   -3.2773    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711   -4.4940   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -6.0427   -3.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017   -6.4243   -3.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7683   -5.9068   -2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4147   -4.7570   -4.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7416   -7.6300   -4.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9925   -6.9361   -4.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167   -6.5698   -5.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620   -3.7631   -0.4815 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
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  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 29  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 348👍, 0💬