Molecule FYI-1002813

A

Molecule Summary:

ID: FYI-1002813
Names:
InChIKey: KRIUYRKSVUBELV-UHFFFAOYSA-N
SMILES: CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002813 Edit

Molecule Structure InChIKey: KRIUYRKSVUBELV-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002813
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    5.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 O   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002813-3D
FYIcenter.com

 33 33  0     0  0  0  0  0  0999 V2000
    0.2899   -3.8357   -0.0728 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -0.4450   -0.2945 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    2.0593    0.0615 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -1.9884    1.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265    2.2331    1.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9689    2.3853   -1.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728   -0.7053   -0.6984 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422    2.8944    0.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3408    0.3529    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076   -0.7795   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110    1.7337   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -1.1314    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    0.4009    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -1.3255    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    0.1723    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    2.8384    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627   -2.2068   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -0.6745   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329   -1.9783   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4283    0.2115    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018    0.3017    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465   -0.7465   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -1.7435   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241    1.7863   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295    1.9091   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -0.1739   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    0.9692    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3888    2.8328    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555    3.8163   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7916    2.7201    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -2.8176   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    3.3335    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    3.4350   -0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 1963👍, 0💬