Molecule FYI-1000442

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Molecule Summary:

ID: FYI-1000442
SMILES: CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3

Received at FYIcenter.com on: 2021-06-26

Molecule ID: FYI-1000442 Edit

Molecule Structure SMILES String: CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3

Download SDF Download SVG Structure in 2D SDF:

FYI-1000442
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
   12.1636    7.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9511    6.7871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7387    7.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263    6.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138    7.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    6.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    7.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    6.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    4.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640    4.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640    3.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    1.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966    2.4642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9511    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7387    4.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7387    3.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9511    2.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1636    3.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1636    4.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  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
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20  2  1  0  0  0  0
 21 20  2  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
 25 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000442-3D
FYIcenter.com

 44 46  0  0  1  0  0  0  0  0999 V2000
    5.6435    0.7934    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    0.4976    1.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801    1.1056    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.0200    1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    3.2142    1.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    4.1149    2.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    3.8140    3.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904    4.8162    4.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    6.1371    3.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    6.4297    3.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872    5.4264    2.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    7.2372    4.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989    7.1712    6.2828 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3406    5.9658    6.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978    5.6780    6.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4408    5.2218    7.6562 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    5.5992    7.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461    4.9860    8.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534    7.1082    7.0455 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -0.7099    1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903   -1.3662    2.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563   -2.5964    3.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -3.1583    3.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -2.4469    2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8307   -1.2509    1.7917 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    1.6879    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415   -0.0368    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193    0.9958    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379    0.3393   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    1.7024   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    1.4683    2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    2.3151    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    2.8063    3.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    4.5357    4.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    7.4467    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379    5.6788    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038    7.2593    4.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585    8.2061    4.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139    8.0569    6.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    4.3691    8.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804   -0.9334    2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6577   -3.1026    3.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760   -4.1166    3.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -2.8347    2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  2  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-11-16, 2051👍, 0💬