Molecule FYI-1004789

A

Molecule Summary:

ID: FYI-1004789
Names:
InChIKey: QCXQLSGBOUUVNH-UHFFFAOYSA-N
SMILES: OCCN(CCO)c3ccc(C(c1ccc(Cl)cc1)c2ccc(N(CCO)CCO)cc2)cc3

Received at FYIcenter.com on: 2023-09-25

Molecule ID: FYI-1004789 Edit

Molecule Structure InChIKey: QCXQLSGBOUUVNH-UHFFFAOYSA-N

Molecule Structure SMILES String: OCCN(CCO)c3ccc(C(c1ccc(Cl)cc1)c2ccc(N(CCO)CCO)cc2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004789
FYIcenter.com

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 O   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  6  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 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  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
 26 21  1  0  0  0  0
 27 24  1  0  0  0  0
 28  3  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 28  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004789-3D
FYIcenter.com

 67 69  0     0  0  0  0  0  0999 V2000
    0.3121   -6.9862   -0.2202 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0007   -0.3570   -2.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198    4.9043    1.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868    4.2647    0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631    0.7886   -3.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865    1.5432   -0.3077 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    1.6951   -0.2749 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561   -1.0852    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -0.3964    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558   -0.3374    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224   -2.5912    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864    0.8920    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016    1.0125    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726   -0.7414   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695   -0.4126    1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398    0.5929    1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    0.4127   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595   -0.0972   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.2623    1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    1.2372    1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    1.0877   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4725    1.2017   -1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424    2.5725    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7771    2.1841    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    1.9045   -1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -3.0111   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -3.5305    1.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3054   -0.0529   -1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6420    3.8960    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351    3.1474    1.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528    0.5683   -2.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -4.3701   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509   -4.8895    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -5.3093    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -1.0727    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859   -1.4938   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386   -0.9984    2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356    0.8739    2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    0.4864   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187   -0.4064   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917    0.1603    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    1.9946    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    1.6740   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7982    1.1169   -2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1477    2.0176   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367    2.3009    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4119    2.7032    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150    1.3586    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6226    2.7198    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    2.5621   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.4304   -1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -2.3071   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -3.2171    2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0463    0.1000   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7006   -0.9226   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    4.1977   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712    3.8549    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744    2.7053    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.5180    2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1540   -0.0349   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327   -0.0201   -2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -4.6828   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -5.6100    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5318   -1.1535   -2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572    5.7356    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428    4.8692    1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7485   -0.0853   -4.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 28  1  0  0  0  0
  2 64  1  0  0  0  0
  3 29  1  0  0  0  0
  3 65  1  0  0  0  0
  4 30  1  0  0  0  0
  4 66  1  0  0  0  0
  5 31  1  0  0  0  0
  5 67  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 26  2  0  0  0  0
 11 27  1  0  0  0  0
 12 18  2  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 28  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 29  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 30  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 31  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 32  1  0  0  0  0
 26 52  1  0  0  0  0
 27 33  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 34  2  0  0  0  0
 32 62  1  0  0  0  0
 33 34  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-11, 2051👍, 0💬