Molecule FYI-1001268

Home > Molecule

A

Molecule Summary:

ID: FYI-1001268
SMILES: CCOC(=O)Cn3c(C(=O)OCC)cc2cc(OS(=O)(=O)c1ccc(C)cc1)ccc23

Received at FYIcenter.com on: 2022-04-21

Molecule ID: FYI-1001268 Edit

Molecule Structure SMILES String: CCOC(=O)Cn3c(C(=O)OCC)cc2cc(OS(=O)(=O)c1ccc(C)cc1)ccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1001268
FYIcenter.com

 54 56  0  0  0  0  0  0  0  0999 V2000
    9.4707    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1601    2.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8279    1.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5172    0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5387    0.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -0.9017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580   -1.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580   -1.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9580   -0.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9580   -2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580   -2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4580   -3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -2.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2064    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -3.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -1.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0600    3.2459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6633    4.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8814    3.6311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6131    2.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7775    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320   -0.2432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5676    0.5367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5406   -2.3604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8504   -1.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9211   -3.7485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7680   -3.9754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9950   -3.1285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0670   -3.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.4136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.8264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 22 28  2  0  0  0  0
 17 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 15 31  2  0  0  0  0
  7 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  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 44  1  0  0  0  0
 16 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001268-3D
FYIcenter.com

 54 56  0  0  0  0  0  0  0  0999 V2000
    2.3344   -0.4101    4.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098    1.0969    4.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    1.6969    3.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    1.9324    3.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807    1.9401    4.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347    2.0582    1.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878    2.1017    2.1021 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1707    3.2445    2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880    4.6094    2.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204    4.9554    1.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7530    5.4572    2.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4991    6.7672    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6969    6.7165    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    2.8099    2.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5128    1.3944    2.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5499    0.4359    2.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2349   -0.9283    2.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3071   -1.7935    2.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1901   -3.2818    2.8992 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8777   -3.1303    4.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3849   -4.1313    2.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8484   -3.9279    2.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5342   -4.2905    3.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8317   -4.7982    3.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4455   -4.9435    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8575   -5.4422    2.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7290   -4.6116    1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4318   -4.1025    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018   -1.3317    2.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8598   -0.3961    2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1853    0.9685    2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905   -0.9334    4.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857   -0.7167    4.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451   -0.7295    3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792    1.4397    5.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    1.3965    4.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5761    2.9313    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898    1.1773    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2318    7.4442    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5023    7.1358    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7075    6.3657   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464    7.6979   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049    6.0018   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3556    3.4598    2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5859    0.7620    2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0731   -4.1871    4.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3624   -5.0765    4.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3088   -5.5934    3.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4705   -4.7080    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8867   -6.3949    1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1837   -4.7476    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8843   -3.8574    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6238   -2.3809    2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295   -0.7388    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  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 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  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 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 16  1  0  0  0  0
 15 31  2  0  0  0  0
 16 17  2  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  2  0  0  0  0
 23 24  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-05-01, 303👍, 0💬