Molecule FYI-1003019

A

Molecule Summary:

ID: FYI-1003019
Names:
InChIKey: ILODXULWJJWAIO-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2c(F)c(F)c(SCc1ccc(C(=O)O)cc1)c(F)c2NCC3CCCCCCC3

Received at FYIcenter.com on: 2023-05-06

Molecule ID: FYI-1003019 Edit

Molecule Structure InChIKey: ILODXULWJJWAIO-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2c(F)c(F)c(SCc1ccc(C(=O)O)cc1)c(F)c2NCC3CCCCCCC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003019
FYIcenter.com

 34 36  0  0  0  0  0  0  0  0999 V2000
    9.4132    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    7.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    1.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403    4.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4132    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4132    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6256    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6256    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8380    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0504    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0504    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8380    4.2000    0.0000 C   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  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 13  1  0  0  0  0
 21 10  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 23  2  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 30  2  0  0  0  0
 33 29  1  0  0  0  0
 34 33  2  0  0  0  0
 34 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003019-3D
FYIcenter.com

 61 63  0  0  0  0  0  0  0  0999 V2000
    1.1986   -0.0929   -0.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1242    0.0062 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    1.1476    0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -1.3603    0.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -0.1544   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -1.4188   -2.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -2.5164   -1.5673 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002   -1.6083   -3.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312   -2.8659   -3.9816 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593   -0.5294   -4.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.6765   -6.0571 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7767   -2.4725   -6.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2336   -2.8744   -7.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5847   -3.1611   -7.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006   -3.6126   -9.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657   -3.7647  -10.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288   -4.2750  -11.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450   -4.8898  -12.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6812   -3.9663  -12.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -3.4843  -10.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029   -3.0360   -8.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    0.7510   -3.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7872   -4.5478 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    0.9933   -2.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    2.2603   -1.8719 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915    3.5438   -2.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    4.3640   -2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395    3.5892   -3.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329    3.3752   -4.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    4.2527   -5.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996    5.7653   -5.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    6.4407   -4.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963    6.7397   -3.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201    5.7136   -3.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117    0.6124    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.0225   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -2.8406   -6.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287   -2.9651   -5.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3157   -3.0655   -7.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0455   -3.8786   -9.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1529   -3.3313  -11.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769   -3.6305  -10.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -2.8405   -8.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    2.3202   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    3.4707   -3.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335    4.1036   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502    4.5608   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    4.0626   -3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    2.6058   -2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    2.3324   -5.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    3.4771   -5.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    4.0432   -5.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    3.9293   -6.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545    6.2004   -6.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    6.0070   -5.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564    5.8868   -3.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    7.4092   -4.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    6.9585   -2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    7.6757   -3.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138    6.1831   -2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752    5.5493   -4.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  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 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 34  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 488👍, 0💬