Molecule FYI-1003460

A

Molecule Summary:

ID: FYI-1003460
Names:
InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N
SMILES: O=C4CCc3ccc(OCCCCN2CCN(c1cccc(Cl)c1Cl)CC2)cc3N4

Received at FYIcenter.com on: 2023-06-20

Molecule ID: FYI-1003460 Edit

Molecule Structure InChIKey: CEUORZQYGODEFX-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C4CCc3ccc(OCCCCN2CCN(c1cccc(Cl)c1Cl)CC2)cc3N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003460
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
   15.7617    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 N   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
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 Cl  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  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  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  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 26 16  1  0  0  0  0
 27 10  1  0  0  0  0
 28 27  1  0  0  0  0
 28  7  1  0  0  0  0
 29  6  2  0  0  0  0
 29  2  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003460-3D
FYIcenter.com

 57 60  0     0  0  0  0  0  0999 V2000
   -7.0404    1.8323   -1.0756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.0814    0.8103   -1.1816 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    0.9401   -0.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3931    0.9898    0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    0.6101    0.7048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1745   -0.0583    0.3416 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936    0.9700    0.3277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739    1.5153    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655   -0.0726   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7584    0.7455    1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -0.8949   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    1.3481    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    0.3917    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5132   -0.4590    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    1.1419   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    0.2038   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5084    0.3187   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040   -1.6871    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1259   -1.1065   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528   -1.8019   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    0.2688   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177    0.2723   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8337   -0.1133   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2291   -2.1190    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3261   -1.1507    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524    0.9606   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1939   -1.3323    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858   -1.7852   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834   -1.0983   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3791    0.3596    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    2.0239    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863    2.2917    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524    0.6496   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -0.7977   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025    0.0869    2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5401    1.4646    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4802   -1.3113   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018   -1.7365    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    2.1219   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    1.8562    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845   -0.3748    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066   -0.1213   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862    1.9259   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    1.6593    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   -0.2739   -1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710   -0.5665    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1710   -2.3155    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3156   -2.8610   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9468   -1.7455   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3447   -1.5484    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9407   -1.3793    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5100   -3.0674    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954    2.0298   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315   -2.8470   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2218   -1.6848    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -1.6625   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    1.9841    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 30  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 30  1  0  0  0  0
  7 57  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 25  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 26  1  0  0  0  0
 22 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 25 30  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 53  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  2  0  0  0  0
 28 54  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-08, 698👍, 0💬