Molecule FYI-1002340

A

Molecule Summary:

ID: FYI-1002340
Names:
InChIKey: AUHWQSZMVMMRLM-UHFFFAOYSA-N
SMILES: O=S(=O)(NCCNCCOCc1ccc(Cl)cc1)c2cccc3cnccc23

Received at FYIcenter.com on: 2023-03-01

Molecule ID: FYI-1002340 Edit

Molecule Structure InChIKey: AUHWQSZMVMMRLM-UHFFFAOYSA-N

Molecule Structure SMILES String: O=S(=O)(NCCNCCOCc1ccc(Cl)cc1)c2cccc3cnccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1002340
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2493    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8493    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  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  2  0  0  0  0
  8  7  1  0  0  0  0
  8  3  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  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
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 28 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002340-3D
FYIcenter.com

 50 52  0     0  0  0  0  0  0999 V2000
   10.7629    0.3801   -1.2570 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590   -1.9444   -0.8882 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624   -0.0286    0.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415   -3.1736   -0.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757   -1.9943   -2.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -1.1175   -1.2403 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037   -0.4247    0.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4371    2.8939   -0.9007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -0.7964   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454   -0.8456    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523   -0.7381   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3696    0.3960   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -0.3550   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9850    1.2197    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9309   -1.2615    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -0.0709    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0655    0.7912    2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996    0.8410   -1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396   -0.4449    2.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4944    2.4464    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    0.2551    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8410    2.0789   -1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963    0.2866    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534   -0.8815    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1965    1.4835    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7108   -0.8525   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539    1.5125   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2110    0.3446   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391    0.1723    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -1.5549    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -1.7011   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    0.0255   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -0.4941   -2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   -1.1341    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366    0.4331   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342   -1.2951   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309   -2.2138    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -0.8592    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    0.8912    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5371    1.4164    2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217    0.3056   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041   -0.7698    3.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9806    3.1286    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1303    1.2212    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185   -0.5111    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7994    2.4628   -2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0733   -1.8205    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151    2.3995    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2895   -1.7704   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8309    2.4523   -0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 33  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 34  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-04, 652👍, 0💬