Molecule FYI-1010974

A

Molecule Summary:

ID: FYI-1010974
Names:
InChIKey: KWPXONXIQZRLOV-UHFFFAOYSA-N
SMILES: CCOC(=O)c4ccc3NC(c1ccc(C(=O)O)cc1)C2COC(=O)C2c3c4

Received at FYIcenter.com on: 2024-07-18

Molecule ID: FYI-1010974 Edit

Molecule Structure InChIKey: KWPXONXIQZRLOV-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)c4ccc3NC(c1ccc(C(=O)O)cc1)C2COC(=O)C2c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1010974
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    3.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  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  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  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 20  1  0  0  0  0
 26 21  1  0  0  0  0
 26  8  1  0  0  0  0
 27 26  2  0  0  0  0
 27  5  1  0  0  0  0
 28  4  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010974-3D
FYIcenter.com

 47 50  0  0  1  0  0  0  0  0999 V2000
    1.6393    0.8009    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869   -0.1961    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -0.9160    1.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689   -0.3274    1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    0.5886    0.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039   -0.8772    2.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   -0.2605    3.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6681   -0.7173    4.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0853   -1.7897    5.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212   -2.2871    6.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9003   -3.1483    7.3012 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7479   -3.5990    8.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385   -3.2772    9.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1285   -3.6165   10.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3433   -4.2807   10.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1495   -4.5958   11.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6546   -4.7880   12.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4826   -4.5948   11.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7438   -4.6438    9.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9527   -4.2970    8.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -4.2925    6.4310 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3606   -5.1800    7.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570   -4.4120    7.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -3.5011    6.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -2.7094    6.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145   -3.6848    5.3805 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9782   -2.4438    4.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -1.9633    3.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839    1.3639    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2715    1.5053    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    0.2805    1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955    0.2993   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -0.9199   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6005    0.5799    2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5565   -0.2315    5.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1936   -1.5494    6.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -2.5351    7.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4020   -2.7461    9.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7953   -3.3514   11.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7627   -4.2364   10.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6565   -5.2102    9.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2894   -4.5590    7.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510   -4.8713    5.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -6.0944    6.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857   -5.4682    8.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921   -4.4293    4.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413   -2.4509    3.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  2  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  2  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-06, 1564👍, 0💬