Molecule FYI-1006488

A

Molecule Summary:

ID: FYI-1006488
Names:
InChIKey: DFCUVIXTWDUGFD-UHFFFAOYSA-N
SMILES: COc1ccc6c(c1)[nH]c5cc(n4c2ccccc2c3cc(C)cc(OC)c34)ccc56

Received at FYIcenter.com on: 2023-12-27

Molecule ID: FYI-1006488 Edit

Molecule Structure InChIKey: DFCUVIXTWDUGFD-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc6c(c1)[nH]c5cc(n4c2ccccc2c3cc(C)cc(OC)c34)ccc56

Download SDF Download SVG Structure in 2D SDF:

FYI-1006488
FYIcenter.com

 31 36  0  0  0  0  0  0  0  0999 V2000
    2.2264    7.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    5.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    7.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    8.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    3.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    3.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734    4.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7429    5.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3818    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222    9.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916    8.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0840    8.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9069    9.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3375   10.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451   10.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274    7.0217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171    8.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8376    7.1257    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15  7  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 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 22 14  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  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
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 23  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006488-3D
FYIcenter.com

 53 58  0  0  0  0  0  0  0  0999 V2000
    4.2160   -4.2011    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -3.8454    2.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501   -2.5116    2.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293   -1.5091    1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -0.1717    2.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    0.1682    3.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706   -0.8498    4.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -2.1953    4.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4642   -0.2581    5.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    1.0977    5.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1215    2.0757    6.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    3.3660    5.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2055    4.2744    6.3811 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3083    3.8321    7.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651    2.5497    7.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9604    2.4106    8.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5534    3.5223    8.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703    4.7958    8.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9430    4.9538    7.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2736    6.1014    7.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5448    7.4762    7.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7251    8.4475    6.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9934    9.9062    6.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6148    8.0376    6.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711    6.6763    5.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    6.3180    5.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    7.2560    5.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1698    5.6887    6.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9548    3.6870    4.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3453    2.7209    3.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2226    1.3906    3.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318   -5.2792    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389   -3.9875    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -3.7003    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -1.7259    0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    0.5968    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745   -2.9760    4.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7256   -0.7608    6.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3536    1.8113    7.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4796    1.6553    6.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3545    1.4179    8.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4099    3.4073    9.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5681    5.6684    8.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4104    7.7685    7.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702   10.0752    7.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330   10.3779    7.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1717   10.3968    6.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015    8.8132    5.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914    6.7993    5.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    8.1574    4.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    7.5149    6.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485    4.6640    3.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0407    2.9830    2.5048 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
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  2  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  2  0  0  0  0
 11 12  2  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  2  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 29 30  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-10, 2382👍, 0💬