Molecule FYI-1013606

A

Molecule Summary:

ID: FYI-1013606
Names:
InChIKey: DAJXZSJFCSIGIG-UHFFFAOYSA-N
SMILES: O=NN(c1ccc(I)cc1F)c2c(F)c(F)ccc2C(=O)NOCC(O)CO

Received at FYIcenter.com on: 2025-01-16

Molecule ID: FYI-1013606 Edit

Molecule Structure InChIKey: DAJXZSJFCSIGIG-UHFFFAOYSA-N

Molecule Structure SMILES String: O=NN(c1ccc(I)cc1F)c2c(F)c(F)ccc2C(=O)NOCC(O)CO

Download SDF Download SVG Structure in 2D SDF:

FYI-1013606
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
   12.1244    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   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
    3.6373    2.1000    0.0000 C   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
    4.8497    0.0000    0.0000 I   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
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 F   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  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 17 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  2  0  0  0  0
 27 21  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013606-3D
FYIcenter.com

 41 42  0  0  1  0  0  0  0  0999 V2000
    1.0789   -1.9376   -0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567   -1.3608   -0.6056 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -0.9900    0.5523 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -0.2590    1.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907    0.2621    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    0.9294    2.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.1259    3.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728    2.0953    5.1531 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    0.6545    3.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -0.0480    2.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -0.5449    3.1936 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399   -1.0760    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205    0.0762    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    1.2473    1.0115 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4098    0.0615    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1116    1.1778    0.8437 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0798   -1.0945    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431   -2.2481   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315   -2.2556    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105   -3.5846   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977   -4.2896   -1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812   -3.9719    0.6581 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -5.1256    0.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -6.2596    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -6.0964    2.4946 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4225   -5.9543    2.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -7.2821    3.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240   -7.1394    4.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    0.1603    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    1.2844    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    0.8081    4.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1609   -1.0881    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8733   -3.1542   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040   -3.2894    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917   -6.4376    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642   -7.1202    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -5.1734    2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112   -6.8354    2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881   -7.3650    3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316   -8.2191    2.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -6.1998    4.8936 H   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  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
$$$$

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2025-02-16, 990👍, 0💬