Molecule FYI-1006268

A

Molecule Summary:

ID: FYI-1006268
Names:
InChIKey: JEFPWOBULVSOTM-PPHPATTJSA-N
SMILES: O=S(=O)(O)CCO.CCOC(=O)Nc3cc2N[C@@H](C)C(c1ccccc1)=Nc2c(N)n3

Received at FYIcenter.com on: 2023-12-07

Molecule ID: FYI-1006268 Edit

Molecule Structure InChIKey: JEFPWOBULVSOTM-PPHPATTJSA-N

Molecule Structure SMILES String: O=S(=O)(O)CCO.CCOC(=O)Nc3cc2N[C@@H](C)C(c1ccccc1)=Nc2c(N)n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006268
FYIcenter.com

 56 57  0  0  1  0  0  0  0  0999 V2000
    8.1953    1.4485    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7466    0.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5409    2.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    2.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0316    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6438    2.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0923    1.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3104    3.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9773    3.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4258    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7589    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485    1.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4391    1.7663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   13.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321   10.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5951   13.3379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5951    9.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1357   10.7941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6706    8.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904   13.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0438   12.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0438   10.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1465   12.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1465   10.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4923   13.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4923    9.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6513   13.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6513    9.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1357   12.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9409   10.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4923    8.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3894    9.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9409    7.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3894    8.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387   12.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   12.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961   13.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0438   13.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5951   14.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0109   12.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3904   13.8564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9738   14.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632   14.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9409   11.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5941    7.8014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2876   10.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9409    6.4465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7785    7.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5747    7.7539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6944   14.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2876    7.8014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   11.7668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   11.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   14.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   12.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 35  2  0  0  0  0
 16 21  1  0  0  0  0
 16 23  1  0  0  0  0
 16 39  1  0  0  0  0
 17 22  2  0  0  0  0
 17 24  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  2  0  0  0  0
 19 28  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 29  1  0  0  0  0
 20 35  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  1  0  0  0
 21 38  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 29  1  0  0  0  0
 27 43  1  0  0  0  0
 30 32  1  0  0  0  0
 30 44  1  0  0  0  0
 31 33  2  0  0  0  0
 31 45  1  0  0  0  0
 32 34  2  0  0  0  0
 32 46  1  0  0  0  0
 33 34  1  0  0  0  0
 33 47  1  0  0  0  0
 34 51  1  0  0  0  0
 36 37  1  0  0  0  0
 36 52  1  0  0  0  0
 36 53  1  0  0  0  0
 37 54  1  0  0  0  0
 37 55  1  0  0  0  0
 37 56  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006268-3D
FYIcenter.com

 56 57  0  0  1  0  0  0  0  0999 V2000
    1.0551    1.2476   -2.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    1.0109   -1.4797 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101    1.7979   -1.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    1.1126    0.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -0.7176   -1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799   -1.1539   -3.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -2.5215   -3.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -2.3744    4.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -1.4123    3.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -2.0420    2.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114   -1.8584    2.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242   -1.0673    3.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086   -2.7759    1.7781 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841   -2.9683    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0152   -4.2075    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3837   -4.4844    1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7967   -5.7918    0.8853 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2358   -6.0496    0.7763 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5776   -6.3802   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1220   -4.8978    1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5965   -5.1441    1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4804   -4.0770    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8595   -4.2942    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3602   -5.5735    1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4864   -6.6322    1.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1071   -6.4184    1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6779   -3.7195    1.6171 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2849   -3.4872    1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508   -2.2501    1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5923   -1.1733    2.2603 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335   -1.9883    2.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749    1.8083    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -1.2810   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -0.8864   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   -0.5596   -3.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331   -1.0651   -3.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024   -2.6892   -3.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   -2.0785    5.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -2.3996    5.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288   -3.3953    4.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646   -0.4480    3.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -1.2162    3.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806   -3.4639    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992   -4.9842    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023   -6.3137    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4176   -6.9350    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5183   -5.4906   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8933   -7.1330   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5925   -6.7815   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003   -3.0753    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5426   -3.4660    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4338   -5.7446    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8769   -7.6262    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574   -7.2611    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3533   -1.4952    2.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0144   -0.4454    2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  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
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  2  0  0  0  0
 15 16  2  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  1  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  2  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-14, 693👍, 0💬