Molecule FYI-1002884

A

Molecule Summary:

ID: FYI-1002884
Names:
InChIKey: NFUHGIUBDKRZQY-UHFFFAOYSA-N
SMILES: COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)Cc2ccccc2

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

Molecule ID: FYI-1002884 Edit

Molecule Structure InChIKey: NFUHGIUBDKRZQY-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)Cc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002884
FYIcenter.com

 31 32  0  0  0  0  0  0  0  0999 V2000
    1.4000    3.6374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4249    5.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    5.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6374    7.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4249    7.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125    7.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 25 26  2  0  0  0  0
 10 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002884-3D
FYIcenter.com

 52 53  0     0  0  0  0  0  0999 V2000
    4.5797    1.9203    2.0429 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    1.2885    0.6176 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799   -0.2516   -0.1771 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    0.1957    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    1.7805    1.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -0.0823   -2.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209   -0.7492   -1.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174    0.8425    0.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -4.7270    1.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265   -3.6126    0.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -2.1465   -1.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246   -1.5593    0.9110 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    0.8506    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916   -0.0884   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199    2.6543   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    1.4626    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    0.1966    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382   -0.4152   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451    3.0946   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925   -0.7608   -1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232    1.1357    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -2.9409   -2.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -3.1558   -1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -3.8470   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544    3.7987    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    2.8005   -1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818    4.2088    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908    3.2105   -1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9000    3.9149   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -4.0195    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800   -4.9993    2.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    3.4626   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845    2.3395   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    2.2024    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -1.1506   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -3.9039   -2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122   -2.4562   -3.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   -3.7505   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152   -2.1873   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -2.6271   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694   -4.8387   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859   -3.2597    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    4.0563    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    2.2505   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995    4.7613    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059    2.9812   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089   -2.5032    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840   -1.4140    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333    4.2351   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043   -5.5658    3.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683   -5.6025    1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549   -4.0636    2.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  6 20  2  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 30  2  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  0  0  0  0
 11 40  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 30  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 29  2  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 29 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 2072👍, 0💬