Molecule FYI-1005774

A

Molecule Summary:

ID: FYI-1005774
Names:
InChIKey: HMRBKFBRNTVRGQ-GIJQJNRQSA-N
SMILES: COc3ccc2[nH]c(=O)c(=N/N=C/c1ccc(Cl)cc1)c2c3

Received at FYIcenter.com on: 2023-11-13

Molecule ID: FYI-1005774 Edit

Molecule Structure InChIKey: HMRBKFBRNTVRGQ-GIJQJNRQSA-N

Molecule Structure SMILES String: COc3ccc2[nH]c(=O)c(=N/N=C/c1ccc(Cl)cc1)c2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005774
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
   10.0572    8.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    6.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6966    3.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1925    1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4987    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4354    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    4.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.8360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.1360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7361    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  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  4  1  0  0  0  0
 12 11  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  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
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 22 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005774-3D
FYIcenter.com

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.1988    0.6918   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -0.0467    0.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230   -0.4434   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187   -1.1701   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844   -1.6387   -1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190   -1.3664   -3.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -1.7201   -4.4398 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614   -1.2791   -5.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -1.4091   -6.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -0.5891   -4.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896   -0.0664   -5.4537 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385   -0.1794   -6.8318 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    0.3220   -7.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637    0.2996   -8.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -0.2968   -9.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236   -0.2860  -11.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.3202  -11.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692    0.3534  -13.3733 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    0.9061  -10.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    0.8948   -9.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344   -0.6642   -3.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -0.1864   -2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    0.9580    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    0.0832   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    1.6228   -0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   -1.3687    0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999   -2.1930   -1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -2.2117   -4.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817    0.7867   -6.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202   -0.7654   -9.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -0.7452  -11.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    1.3769  -11.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    1.3566   -8.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    0.3591   -2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  3  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 2529👍, 0💬