Molecule FYI-1002120

A

Molecule Summary:

ID: FYI-1002120
Names:
InChIKey: RLGOMCLKLSMRAG-UHFFFAOYSA-N
SMILES: CN(C)C(=O)c4cccc5c(N1CC2CC1CN2C(=O)NCc3ccc(Br)cc3)cccc45

Received at FYIcenter.com on: 2023-02-01

Molecule ID: FYI-1002120 Edit

Molecule Structure InChIKey: RLGOMCLKLSMRAG-UHFFFAOYSA-N

Molecule Structure SMILES String: CN(C)C(=O)c4cccc5c(N1CC2CC1CN2C(=O)NCc3ccc(Br)cc3)cccc45

Download SDF Download SVG Structure in 2D SDF:

FYI-1002120
FYIcenter.com

 33 37  0  0  0  0  0  0  0  0999 V2000
    8.3172    2.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291    2.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    2.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527    2.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    2.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291    4.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2390    4.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9789    6.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8690    7.4685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8086    8.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9654    9.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   10.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   11.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5312   10.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139   11.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2536   12.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104   13.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6276   12.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501   14.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365   13.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571   10.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    9.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4347    8.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    9.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431    6.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    6.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191    4.9224    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  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  8  1  0  0  0  0
 11 10  2  0  0  0  0
 11  5  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  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  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  2  0  0  0  0
 27 21  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 30 20  1  0  0  0  0
 30 16  1  0  0  0  0
 31 15  1  0  0  0  0
 32 31  1  0  0  0  0
 32 13  1  0  0  0  0
 33 31  1  0  0  0  0
 33 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002120-3D
FYIcenter.com

 60 64  0  0  1  0  0  0  0  0999 V2000
    1.2674   -2.9368    3.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118   -2.9067    3.6033 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -3.9331    4.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880   -1.8220    3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616   -0.9520    2.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906   -1.7272    3.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838   -2.9276    2.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9469   -2.9727    3.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389   -1.7875    3.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454   -0.4986    3.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8143    0.7258    3.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1944    0.8114    3.3198 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0009    1.8822    2.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4627    1.3585    2.8850 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3183    0.7482    4.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662   -0.1717    3.8406 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8348   -0.9018    2.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6863    0.1427    2.0815 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3680   -0.0649    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3335   -1.1353    0.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0881    1.0033    0.4747 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145    0.8738   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1438    2.2181   -1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4388    2.7200   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6336    3.9563   -2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5344    4.6938   -2.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8005    6.3602   -3.4366 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.2412    4.2096   -2.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0480    2.9739   -1.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0919    1.9324    3.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7055    1.9668    3.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    0.7763    3.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115   -0.4872    3.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -3.9138    3.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -2.7328    2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360   -2.1622    4.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -4.3675    5.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -3.5194    5.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751   -4.7444    3.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715   -3.8430    2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4856   -3.9132    2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7008   -1.9255    3.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8709    2.8369    3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7618    1.9855    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2372    2.1160    2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0289    1.4753    5.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1987    0.1847    4.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7948   -0.7947    4.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1312   -1.2313    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4596   -1.7413    2.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4237    1.6391    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4521    0.1971   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8596    0.4179   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3051    2.1495   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6437    4.3307   -2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3802    4.7773   -2.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0362    2.5921   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6086    2.8877    3.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792    2.9181    3.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    0.8633    3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  2  0  0  0  0
  7  8  2  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  2  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  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
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  2  0  0  0  0
 24 25  2  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  2  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-11, 859👍, 0💬