Molecule FYI-1005448

A

Molecule Summary:

ID: FYI-1005448
Names:
InChIKey: VFJLLYHUJKVMNL-UHFFFAOYSA-N
SMILES: COc1ccc(Br)cc1CCc2ccccc2c3nc(C)c(C)n3C

Received at FYIcenter.com on: 2023-10-29

Molecule ID: FYI-1005448 Edit

Molecule Structure InChIKey: VFJLLYHUJKVMNL-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(Br)cc1CCc2ccccc2c3nc(C)c(C)n3C

Download SDF Download SVG Structure in 2D SDF:

FYI-1005448
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    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
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    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
    4.9163    7.8306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    9.7923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225   11.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    8.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   10.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 18 19  2  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005448-3D
FYIcenter.com

 48 50  0     0  0  0  0  0  0999 V2000
    5.9338   -0.1668   -1.8600 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -1.2611    1.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746    0.3239   -0.5956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -1.0313    0.6521 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    0.4840   -1.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    1.3959   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662    1.2353    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322    0.1757    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.8992   -1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -0.8642   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633   -1.6846    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -0.8290   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    2.4256   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    2.1045    1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018    1.5145   -1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2355   -1.0925   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746    3.2948    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    3.1343    1.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066   -1.0135    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032   -3.0846    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -0.5767   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -0.9458    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879   -0.5088   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969   -0.6934    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -1.4370    2.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    0.3568   -2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    0.9583   -2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699   -1.4823   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502   -1.4816   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569    2.5650   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    1.9931    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797    1.4836   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927    1.5439   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577    2.4047   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0311   -0.5023   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -0.8229   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5306   -2.1454   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917    4.0960    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    3.8107    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415   -3.7268   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -3.4564    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -3.1808    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498   -0.4333   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179   -1.0782    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636   -0.6433    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238   -1.6239    3.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -0.5276    3.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236   -2.3167    3.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 19  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
$$$$

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2023-11-06, 784👍, 0💬