Molecule FYI-1004264

A

Molecule Summary:

ID: FYI-1004264
Names:
InChIKey: XFLXFFHAVGERDP-UHFFFAOYSA-N
SMILES: Cc3cccc(N(CC(=O)NC1CCCCC1)C(=O)Cc2ccc(C(=O)NO)cc2)c3

Received at FYIcenter.com on: 2023-08-24

Molecule ID: FYI-1004264 Edit

Molecule Structure InChIKey: XFLXFFHAVGERDP-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3cccc(N(CC(=O)NC1CCCCC1)C(=O)Cc2ccc(C(=O)NO)cc2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004264
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    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  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  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 13  4  1  0  0  0  0
 14  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 18  1  0  0  0  0
 24 16  2  0  0  0  0
 25 14  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
 31 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004264-3D
FYIcenter.com

 60 62  0  0  0  0  0  0  0  0999 V2000
    0.4551    1.3961    2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.6943    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    1.3618   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162    0.7596   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -0.5021   -1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -1.1916   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -2.4290    0.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -3.6447    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -4.6356    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668   -5.8293    1.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604   -4.1127    2.4540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947   -4.9593    3.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -4.3028    4.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507   -5.1391    5.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474   -5.4368    6.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -6.1090    5.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -5.2870    4.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783   -2.4557   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -1.4317   -0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -3.7888   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451   -4.4739   -1.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0725   -5.8716   -1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168   -6.5442   -3.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356   -5.8252   -4.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343   -6.4891   -5.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458   -5.8645   -6.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126   -7.8259   -5.6671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031   -8.3957   -6.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165   -4.4310   -4.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785   -3.7606   -3.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -0.6029    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    2.3445    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583    0.7757    2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    1.6196    2.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311    2.3675   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    1.2915   -2.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5714   -0.9259   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -3.3738    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -4.1940   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -3.1055    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253   -5.9029    3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -4.1548    4.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568   -3.3059    4.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376   -6.0834    5.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -4.6106    6.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -6.0811    7.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231   -4.5034    6.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060   -7.1063    5.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -6.2582    6.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   -5.8463    3.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -4.3572    4.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521   -3.5872   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326   -4.4673    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943   -6.4506   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649   -7.6192   -3.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126   -8.3018   -5.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759   -7.6543   -7.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535   -3.8546   -5.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -2.6726   -3.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -1.1058    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  2  0  0  0  0
  3  4  2  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  2  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  2  0  0  0  0
 22 23  2  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 1346👍, 0💬