Molecule FYI-1005673

A

Molecule Summary:

ID: FYI-1005673
Names:
InChIKey: LYYQIQHVVKGCND-UHFFFAOYSA-N
SMILES: O=Cc4ccc(C3=NN(Cc1ccccc1Br)C2=CC=CCC23)o4

Received at FYIcenter.com on: 2023-11-10

Molecule ID: FYI-1005673 Edit

Molecule Structure InChIKey: LYYQIQHVVKGCND-UHFFFAOYSA-N

Molecule Structure SMILES String: O=Cc4ccc(C3=NN(Cc1ccccc1Br)C2=CC=CCC23)o4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005673
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    9.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   10.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   10.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    9.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602   11.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5525   11.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   12.9660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 16 17  1  0  0  0  0
  7 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
 18 22  2  0  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005673-3D
FYIcenter.com

 39 42  0  0  1  0  0  0  0  0999 V2000
    1.0668   -3.2360   -3.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.3119   -1.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -3.0584   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -2.6208   -1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -2.6648   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -3.1521    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237   -3.6062    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528   -3.2555    2.6447 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823   -4.0355    3.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6447   -3.1813    4.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062   -2.4222    5.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727   -3.0801    6.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509   -2.4626    7.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572   -1.1770    7.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -0.4986    7.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934   -1.1154    5.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6423   -0.0966    4.8731 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2061   -5.1219    2.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181   -6.3767    2.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -7.2362    1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034   -6.8595    0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -5.5543    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8049   -4.5541    1.6487 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8379   -3.3269   -0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939   -3.6186   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -2.3456   -2.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628   -2.4312   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112   -2.4924    3.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4518   -3.8002    4.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473   -4.0889    6.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314   -2.9918    8.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609   -0.7008    8.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752    0.5061    7.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -6.6754    3.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -8.1717    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027   -7.5106   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697   -5.1237   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001   -5.7895    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6976   -3.9574    1.8707 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 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-23, 2047👍, 0💬