Molecule FYI-1002542

A

Molecule Summary:

ID: FYI-1002542
Names:
InChIKey: BYGAZZCFRGHRGK-GOSISDBHSA-N
SMILES: O=C3c1ccccc1N[C@@H](c2cccc(F)c2)N3c4ccncc4

Received at FYIcenter.com on: 2023-04-10

Molecule ID: FYI-1002542 Edit

Molecule Structure InChIKey: BYGAZZCFRGHRGK-GOSISDBHSA-N

Molecule Structure SMILES String: O=C3c1ccccc1N[C@@H](c2cccc(F)c2)N3c4ccncc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002542
FYIcenter.com

 24 27  0  0  1  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   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 O   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
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1000    0.0000 C   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
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 N   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
    1.2125    4.2000    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
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  4  1  0  0  0  0
 10 12  1  6  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  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
 24 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002542-3D
FYIcenter.com

 38 41  0  0  1  0  0  0  0  0999 V2000
    1.5975    2.0513    0.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    0.8605    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    0.4711    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    1.4539   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439    1.0814   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889   -0.2654    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935   -1.2411    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -0.8871    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -1.8707    0.2591 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -1.5345   -0.2403 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9804   -1.8206   -1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415   -0.8840   -2.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -1.1906   -4.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -2.4459   -4.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -3.3817   -3.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -4.5911   -3.8947 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   -3.0861   -2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -0.1819    0.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    0.0622    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004   -0.6820    1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149   -0.4079    1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2634    0.5261    1.2161 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574    1.2419    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399    1.0598   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310    2.5071   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    1.8410   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365   -0.5583    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871   -2.2834    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -2.7900   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -2.2310    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    0.1085   -2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117   -0.4489   -4.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460   -2.6926   -5.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -3.8585   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -1.4141    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076   -0.9386    2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2807    1.9964   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    1.6703   -0.9360 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 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  1  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  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  2  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
$$$$

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2023-04-13, 730👍, 0💬