Molecule FYI-1002880

A

Molecule Summary:

ID: FYI-1002880
Names:
InChIKey: KICJCRSMGGMWMV-UHFFFAOYSA-N
SMILES: COC(=O)c2cc(S(N)(=O)=O)c(SCCc1ccccc1)cc2Cl

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002880 Edit

Molecule Structure InChIKey: KICJCRSMGGMWMV-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c2cc(S(N)(=O)=O)c(SCCc1ccccc1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002880
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 12 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002880-3D
FYIcenter.com

 40 41  0     0  0  0  0  0  0999 V2000
    2.2320    3.1413   -1.3235 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5540   -2.9010    0.2060 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018   -1.3257   -1.4757 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552   -3.6936   -1.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586   -3.0232    1.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153    1.4297    1.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923    1.9667   -0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294   -3.1463    1.0291 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -1.2117   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767   -0.7810   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158   -0.5338   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464   -0.3137   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419    0.0019   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694   -0.5455    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438    0.7988   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    0.8106   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4768   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9642   -0.4051    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042    1.1326   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760    1.4542    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9485    0.3185    1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0886    1.8562   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5107    1.4491    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913    2.0443    2.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -1.8412   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804   -0.7321   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    0.7310   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -0.3504    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745   -1.0214    0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    1.3474   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321   -1.2830    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819    1.4608   -1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926   -3.2669    2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422   -3.7255    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2769    0.0020    2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260    2.7369   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2770    2.0127    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    1.9466    3.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    3.1071    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859    1.5373    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 20  2  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
$$$$

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2023-05-09, 744👍, 0💬