Molecule FYI-1005669

A

Molecule Summary:

ID: FYI-1005669
Names:
InChIKey: HNSHUPGGAGLETK-AATRIKPKSA-N
SMILES: COC(=O)/C=C/CNC(=O)c1c(C)n(C)c2ccc(OC)cc12

Received at FYIcenter.com on: 2023-11-10

Molecule ID: FYI-1005669 Edit

Molecule Structure InChIKey: HNSHUPGGAGLETK-AATRIKPKSA-N

Molecule Structure SMILES String: COC(=O)/C=C/CNC(=O)c1c(C)n(C)c2ccc(OC)cc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1005669
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
   11.2696    8.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    6.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    3.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3417    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7111    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6479    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153    4.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    5.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    5.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8375    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1361    0.0000 C   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  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  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  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 20  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005669-3D
FYIcenter.com

 43 44  0     0  0  0  0  0  0999 V2000
   -4.0142    2.9783   -0.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315   -1.0402    1.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2244   -0.2287    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063    0.7008   -1.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423   -2.2740   -0.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    0.9620    0.6415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747   -0.1077    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172   -1.0258   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -2.1769    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -0.8482    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132    1.2600    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -0.6433   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -3.5101   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -3.3677    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -0.3249    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792    1.6572   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999    0.7186   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    1.5963    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    1.2845    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286    3.8887    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    0.6666    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872    0.4012   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279   -0.5668   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    1.9577    0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0122   -1.3610   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -3.7878   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731   -3.3822   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -4.2857    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965   -3.8061    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -4.1369   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -3.1169    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794    1.0433   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    1.4437   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    2.6757    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    1.2646    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    1.6012   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    4.8935    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323    3.8869   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980    3.7104    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407    0.3498    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0862   -1.0631   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7635    0.3384   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0045   -1.2556   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-23, 1420👍, 0💬