Molecule FYI-1004971

A

Molecule Summary:

ID: FYI-1004971
Names:
InChIKey: INAAIJLSXJJHOZ-UHFFFAOYSA-N
SMILES: CN6CCN(c5ccc4nc(c3ccc2nc(c1ccc(O)cc1)[nH]c2c3)[nH]c4c5)CC6

Received at FYIcenter.com on: 2023-10-04

Molecule ID: FYI-1004971 Edit

Molecule Structure InChIKey: INAAIJLSXJJHOZ-UHFFFAOYSA-N

Molecule Structure SMILES String: CN6CCN(c5ccc4nc(c3ccc2nc(c1ccc(O)cc1)[nH]c2c3)[nH]c4c5)CC6

Download SDF Download SVG Structure in 2D SDF:

FYI-1004971
FYIcenter.com

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.8294   15.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   13.7268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   11.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587   10.9694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   11.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   13.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    9.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    9.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    7.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    6.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724    7.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    8.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    5.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478    6.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1090    4.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    4.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3876    3.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9087    2.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301    3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119    1.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1726    2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867    3.6821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4881    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7313    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0468    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1193    0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8762    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5606    2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4349    0.4210    0.0000 O   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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  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  2  0  0  0  0
 16 15  1  0  0  0  0
 16 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 25 19  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 26  1  0  0  0  0
 32 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004971-3D
FYIcenter.com

 56 61  0     0  0  0  0  0  0999 V2000
   10.0233    2.4602    0.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3054    0.4718    0.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6106    2.1583    0.0593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -0.1803   -0.2611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894   -2.3381    0.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    0.5322    0.1876 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794   -1.3591   -0.4457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1334    0.5673    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3943    1.6087   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5726    0.9400    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8574    1.9489   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1234   -0.2741    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9925    2.5352   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745    0.3369   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299   -0.4565   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1586   -1.6468    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596   -1.8093    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962   -2.4239    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -1.3351   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372   -1.3906   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775   -0.3617   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -0.2487    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152   -1.5345   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -2.5818   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -2.6721   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741   -0.1101   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3508    0.5530    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4897   -0.1789    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4453    1.9256   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    0.4620    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6796    2.5666   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8188    1.8348    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7052    1.3233    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1555   -0.3790    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9016    1.3756   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933    2.4824   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0463    0.1020    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1313    1.0962    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8814    2.8591   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3087    1.1437   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5236    1.7598   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0217    3.4643   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5445    2.7268    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870    1.3896   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1136   -2.1343    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0548   -3.4773    0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205    0.7197   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    0.6872    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -3.4654   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072   -3.6019   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877    1.4896    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372   -1.2492    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    2.5230   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6039   -0.1192    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7483    3.6357   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6998    1.8033    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 56  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  4 47  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  2  0  0  0  0
  6 21  1  0  0  0  0
  6 26  1  0  0  0  0
  6 51  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-13, 2796👍, 0💬