Molecule FYI-1002857

A

Molecule Summary:

ID: FYI-1002857
Names:
InChIKey: HPOYDHZZGCZYRF-UHFFFAOYSA-N
SMILES: COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl

Received at FYIcenter.com on: 2023-04-24

Molecule ID: FYI-1002857 Edit

Molecule Structure InChIKey: HPOYDHZZGCZYRF-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1002857
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    5.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    0.0031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    1.2125    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4001    0.0000 C   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
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 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
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002857-3D
FYIcenter.com

 36 36  0     0  0  0  0  0  0999 V2000
    0.8856   -2.5186   -0.0081 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3951   -2.1006   -0.8113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800    1.0330   -0.0210 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    0.0682    1.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973   -1.2975   -0.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    2.4114   -0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2596    0.4492   -0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    0.5626    0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    1.5344   -0.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8156    0.8236    1.5866 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    2.1703   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    2.2566    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    0.7399   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723   -0.1776    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    0.0151   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028    0.4832    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6341    0.5942    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -1.5287   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109   -1.3360   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489   -2.1078   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    0.0269   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7926   -2.1020    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.7622   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212    2.6283   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216    1.9119    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    3.3040    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626    0.7541   -2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    0.1656   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    1.8224   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796    1.6428    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931   -3.1617   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7115    1.6165    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710    0.2751    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4605   -3.1338    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -1.7607    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834   -2.0702    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  8 21  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 21  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 31  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
$$$$

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2023-05-09, 2664👍, 0💬