Molecule FYI-1006489

A

Molecule Summary:

ID: FYI-1006489
Names:
InChIKey: JQNGTUCRXNJSJK-UHFFFAOYSA-N
SMILES: COc5cc(n3c1ccccc1c2cc(C)cc(OC)c23)cc6[nH]c4ccccc4c56

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

Molecule ID: FYI-1006489 Edit

Molecule Structure InChIKey: JQNGTUCRXNJSJK-UHFFFAOYSA-N

Molecule Structure SMILES String: COc5cc(n3c1ccccc1c2cc(C)cc(OC)c23)cc6[nH]c4ccccc4c56

Download SDF Download SVG Structure in 2D SDF:

FYI-1006489
FYIcenter.com

 31 36  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    3.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    3.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797    5.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8492    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2818    6.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449    7.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7860    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3534    3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9839    2.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4860    2.4094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6186    3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9880    2.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9248    3.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4922    5.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1227    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1860    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  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  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 16  1  0  0  0  0
 24 22  1  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
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 30 21  1  0  0  0  0
 30 25  1  0  0  0  0
 31 15  1  0  0  0  0
 31  3  1  0  0  0  0
 31  8  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006489-3D
FYIcenter.com

 53 58  0  0  0  0  0  0  0  0999 V2000
    5.2961    3.3999   -3.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025    2.2881   -3.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054    2.3654   -1.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    3.5339   -1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352    3.5536   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030    4.7805    0.2719 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365    5.0856    1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954    4.4113    2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126    4.9266    4.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    6.1306    4.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937    6.8506    3.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372    6.3239    1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    6.8414    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420    8.0766    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951    8.3678   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    9.6696   -1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    7.4087   -2.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    6.1343   -1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    5.1727   -2.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910    5.2550   -3.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    5.8786   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    2.3736    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9744    1.2587    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    0.0670    0.7639 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950   -0.7611    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4803   -2.0390    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2865   -2.6687   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5962   -2.0403   -1.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1207   -0.7520   -2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053   -0.0893   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984    1.2149   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044    3.1403   -4.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8031    4.2747   -3.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515    3.6244   -4.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863    4.4620   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714    3.4978    2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    4.3804    4.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    6.5291    5.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    7.8186    3.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    8.8068    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   10.3000   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544    9.4791   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626   10.2236   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    7.6766   -3.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    4.3638   -4.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    6.1163   -4.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    5.2829   -3.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172    2.3223    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062   -0.1533    1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431   -2.5290    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6758   -3.6639   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2194   -2.5489   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3784   -0.2628   -3.0198 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 31  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 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  2  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  2  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 23  2  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  2  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-10, 254👍, 0💬