Molecule FYI-1003563

A

Molecule Summary:

ID: FYI-1003563
Names:
InChIKey: CITJOFXPPYFWBO-UHFFFAOYSA-N
SMILES: O=c5c4cc3c(=O)n(c2ccc(Oc1ccc(I)cc1)cc2)c(=O)c3cc4c(=O)n5F

Received at FYIcenter.com on: 2023-07-03

Molecule ID: FYI-1003563 Edit

Molecule Structure InChIKey: CITJOFXPPYFWBO-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c5c4cc3c(=O)n(c2ccc(Oc1ccc(I)cc1)cc2)c(=O)c3cc4c(=O)n5F

Download SDF Download SVG Structure in 2D SDF:

FYI-1003563
FYIcenter.com

 31 35  0  0  0  0  0  0  0  0999 V2000
    4.7629    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3068    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1297    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3068    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7394    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5693    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5274    2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2953    1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6931    1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3229    2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5550    3.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573    3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7206    2.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0999    3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9973    1.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3766    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8585    3.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9611    4.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5818    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2571    3.4407    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  2  0  0  0  0
  9 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
 11 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 18 19  2  0  0  0  0
 21 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
 28 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003563-3D
FYIcenter.com

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2632   -0.3271    1.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.0742    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895    1.2809    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    2.4671    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743    3.5870    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    4.9567    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    5.1930    1.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    5.7565    0.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    7.1685    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    7.7844    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    9.1132    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081    9.8818   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150   11.1680   -0.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   12.1589   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   13.1542   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229   14.0995   -2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165   14.0400   -2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643   15.3006   -3.2659 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507   13.1122   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872   12.1989   -0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109    9.3052   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    7.9681   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460    4.9903   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384    5.3091   -1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016    3.5712   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352    2.3634   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410    1.2236   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857   -0.2039   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325   -0.6211   -0.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246   -0.8830    0.4223 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -2.2134    0.5290 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983    2.5313    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925    7.2350    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    9.5310    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   13.1737   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196   14.8493   -2.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330   13.0621   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825   11.4799    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    9.8802   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    7.5668   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7027    2.3062   -0.9250 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
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  2  0  0  0  0
  4  5  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
$$$$

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2023-08-09, 2576👍, 0💬