Molecule FYI-1001252

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A

Molecule Summary:

ID: FYI-1001252
SMILES: O=C(/C=C\\c1cccc(Br)c1)N1N=C(c2ccncc2)OC1c1c[nH]c2ccccc12

Received at FYIcenter.com on: 2022-04-13

Molecule ID: FYI-1001252 Edit

Molecule Structure SMILES String: O=C(/C=Cc1cccc(Br)c1)N1N=C(c2ccncc2)OC1c1c[nH]c2ccccc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1001252
FYIcenter.com

 31 35  0  0  0  0  0  0  0  0999 V2000
    7.3671    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9423    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9423    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7920    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    7.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6776    9.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0699    9.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8928   10.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233   11.8523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310   11.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1081   10.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547    8.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905    6.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579    5.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579    5.3588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    6.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    7.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    9.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    8.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    7.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 22 21  1  0  0  0  0
 22 12  1  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 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 23  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001252-3D
FYIcenter.com

 48 52  0  0  1  0  0  0  0  0999 V2000
    1.1159    0.5793   -0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206    0.0556    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323   -0.1659    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036    0.3853    2.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    0.2564    3.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    1.3071    4.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    1.2335    5.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888    0.1019    6.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098   -0.9565    5.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857   -2.4992    5.9318 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -0.8896    4.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -0.3489   -1.0622 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502   -1.0813   -0.9591 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -1.3263   -2.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479   -2.0746   -2.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -2.6469   -1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6136   -3.3280   -2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9169   -3.4698   -3.4762 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0716   -2.9106   -4.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9320   -2.2114   -4.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -0.8580   -3.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.1677   -2.4477 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5703    1.2858   -2.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    2.2430   -2.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823    3.4475   -3.0691 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045    3.3078   -3.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    4.2660   -4.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    3.8381   -4.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103    2.5038   -4.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    1.5587   -3.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    1.9635   -3.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390   -0.7533    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119    1.0052    2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2601    2.0626    6.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506    0.0538    7.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -1.7351    3.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3129   -2.5643   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3148   -3.7881   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3482   -3.0409   -5.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956   -1.7833   -4.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -0.6699   -2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    2.1664   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    4.3224   -3.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    5.3082   -4.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369    4.5597   -4.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    2.1916   -4.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    0.5250   -3.7460 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 12  1  0  0  0  0
  3  4  2  3  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  2  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 27 28  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 30  2  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
$$$$

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2022-05-01, 1462👍, 0💬