Molecule FYI-1010208

A

Molecule Summary:

ID: FYI-1010208
Names:
InChIKey: LOJYSHWPJZLYFL-UHFFFAOYSA-N
SMILES: O=C(Nc2nc1ccccc1s2)c5cc4nc(N3CCOCC3)ccn4n5

Received at FYIcenter.com on: 2024-06-03

Molecule ID: FYI-1010208 Edit

Molecule Structure InChIKey: LOJYSHWPJZLYFL-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc2nc1ccccc1s2)c5cc4nc(N3CCOCC3)ccn4n5

Download SDF Download SVG Structure in 2D SDF:

FYI-1010208
FYIcenter.com

 27 31  0  0  0  0  0  0  0  0999 V2000
   16.3891    1.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3891    3.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1766    3.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9642    3.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9642    1.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1766    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6327    3.6307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8098    2.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6327    1.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4098    2.4981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6027    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5018    0.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2027    1.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3907    2.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    0.6883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690    0.2429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    4.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    4.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  4  7  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
 13 14  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 15 18  1  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010208-3D
FYIcenter.com

 43 47  0  0  0  0  0  0  0  0999 V2000
    1.1722    0.5563    0.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    0.1027   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338   -1.0633    0.3932 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   -1.8713    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430   -1.8553    1.6577 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089   -2.7959    2.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344   -3.0582    3.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -4.0159    4.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -4.7095    4.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -4.4778    4.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298   -3.5243    3.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -3.0364    2.0786 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960    0.8668   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    2.1961   -1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513    2.5093   -2.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    3.6338   -3.2296 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478    3.6248   -4.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010    4.7589   -5.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442    5.1454   -5.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386    6.5772   -5.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2815    7.5097   -5.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    7.1486   -4.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    5.7429   -5.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723    2.3927   -4.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    1.3337   -3.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.3722   -2.6470 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505    0.3870   -1.7386 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796   -1.2660    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129   -2.5063    2.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867   -4.2116    4.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -5.4413    5.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317   -5.0238    4.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    2.8256   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832    5.0923   -6.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7748    4.4796   -5.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140    6.8932   -5.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018    6.6341   -4.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    7.8866   -5.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177    7.2214   -3.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405    5.7367   -6.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170    5.4917   -4.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0071    2.3788   -5.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    0.4049   -3.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  2  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-11, 1588👍, 0💬