Molecule FYI-1002055

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A

Molecule Summary:

ID: FYI-1002055
Names:
InChIKey: ATCCWKYKHCKDGT-UHFFFAOYSA-N
SMILES: O=C3CN=C(c1ccccc1)c2cc(Br)ccc2N3

Received at FYIcenter.com on: 2023-01-24

Molecule ID: FYI-1002055 Edit

Molecule Structure InChIKey: ATCCWKYKHCKDGT-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C3CN=C(c1ccccc1)c2cc(Br)ccc2N3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002055
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.9696    8.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968    6.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    7.2404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968    4.4061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042    5.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2675    0.0000 Br  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  1  0  0  0  0
  5  4  2  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
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  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
 16 11  1  0  0  0  0
 17 10  2  0  0  0  0
 18 17  1  0  0  0  0
 18  2  1  0  0  0  0
 19  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002055-3D
FYIcenter.com

 30 32  0     0  0  0  0  0  0999 V2000
   -0.8032   -4.4552    0.8236 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    3.5032   -0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332    1.2176   -0.7250 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766    1.9463    0.7881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288   -0.3224    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    0.7383    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -0.0670   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    0.4094    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -1.6357    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    2.3231    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -1.1452   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739    2.4141   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644   -2.6914    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566   -2.4487   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5345   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    1.0508    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245   -0.8423   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817    0.7432    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   -0.2034   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346   -1.8428    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    1.2599   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642    3.3116    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471    1.6411    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -0.9757   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -3.2607   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190   -1.0214   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    1.7843    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459   -1.5722   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924    1.2392    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -0.4416   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-01-24, 4048👍, 0💬