Molecule FYI-1013567

A

Molecule Summary:

ID: FYI-1013567
Names:
InChIKey: LTOAHEAEZYOHEZ-XBXARRHUSA-N
SMILES: Cc5c(n2nnc1cc(F)c(F)cc12)c(=O)n(c3cncc4ccccc34)c(=O)n5C/C=C/SCC(N)CO

Received at FYIcenter.com on: 2025-01-10

Molecule ID: FYI-1013567 Edit

Molecule Structure InChIKey: LTOAHEAEZYOHEZ-XBXARRHUSA-N

Molecule Structure SMILES String: Cc5c(n2nnc1cc(F)c(F)cc12)c(=O)n(c3cncc4ccccc34)c(=O)n5C/C=C/SCC(N)CO

Download SDF Download SVG Structure in 2D SDF:

FYI-1013567
FYIcenter.com

 39 43  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4833    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8526    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9221    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3547    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7240    3.1261    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4179    3.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8506    5.2069    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0485    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6159    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    7.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  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
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 14  4  1  0  0  0  0
 14  7  1  0  0  0  0
 15  3  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  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  2  0  0  0  0
 27 26  1  0  0  0  0
 27 18  1  0  0  0  0
 27 22  2  0  0  0  0
 28 17  1  0  0  0  0
 29 28  2  0  0  0  0
 30 28  1  0  0  0  0
 30  2  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013567-3D
FYIcenter.com

 62 66  0  0  1  0  0  0  0  0999 V2000
    1.0929    0.3752    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    0.2540    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -0.9276    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499   -1.9390   -0.5653 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491   -1.6633   -1.4740 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -2.4215   -1.1887 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -3.3777   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -4.3794    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -5.2968    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -6.2402    1.7490 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -5.2419    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   -6.1823    1.8761 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -4.2037    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027   -3.2418   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243   -1.0628    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054   -2.1908    0.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690    0.0969    0.4214 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8239    0.0598    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957   -0.7252   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -0.6608   -1.4387 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484    0.2792   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0432    1.0837    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9923    2.0159    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    2.6076    1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7342    2.3323    2.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6907    1.5486    2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7996    0.9040    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761    1.3724    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120    2.4270    0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    1.3938    0.5390 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619    2.6974    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    3.6031    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    3.5300    2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245    4.8393    3.5023 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    4.3824    5.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    5.3651    6.1969 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1219    5.2976    6.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    5.0750    7.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    3.7269    8.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -0.5503    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757    0.6006   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337    1.1474    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -4.4278    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114   -4.1633    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6642   -1.4263   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3222    0.3307   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8580    2.2567   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6533    3.2504    2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6653    2.7360    3.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    1.4068    2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911    2.5002   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    3.2334   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446    4.4869    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982    2.6970    3.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477    4.4174    5.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    3.3550    5.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    6.3939    5.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340    4.3308    6.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    5.5730    5.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    5.7363    8.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282    5.2326    7.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    3.6564    7.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  2  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 44  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 20  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  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
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 33  2  0  0  0  0
 32 53  1  0  0  0  0
 33 34  1  0  0  0  0
 33 54  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 57  1  0  0  0  0
 37 58  1  0  0  0  0
 37 59  1  0  0  0  0
 38 39  1  0  0  0  0
 38 60  1  0  0  0  0
 38 61  1  0  0  0  0
 39 62  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 1316👍, 0💬