Molecule FYI-1006273

A

Molecule Summary:

ID: FYI-1006273
Names:
InChIKey: UGBMEXLBFDAOGL-INIZCTEOSA-N
SMILES: COc3cc2CC[C@H](NC(C)=O)c1cc(OP(=O)(O)O)ccc1c2c(OC)c3OC

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

Molecule ID: FYI-1006273 Edit

Molecule Structure InChIKey: UGBMEXLBFDAOGL-INIZCTEOSA-N

Molecule Structure SMILES String: COc3cc2CC[C@H](NC(C)=O)c1cc(OP(=O)(O)O)ccc1c2c(OC)c3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1006273
FYIcenter.com

 54 56  0  0  1  0  0  0  0  0999 V2000
    2.2003    7.2185    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.1236    3.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9142    1.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199    8.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9732    3.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8197   12.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810    6.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    8.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232    5.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2328   11.2664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9521    9.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6097    9.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6432    8.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185    8.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2744    6.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2873    6.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7809    6.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2766    9.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6254    4.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7159    5.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400    5.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0445    3.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019    7.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862    6.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1667   12.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4475   14.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9807    2.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2801    0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4639    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9308    9.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5356   10.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3809   10.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5692    8.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2841    9.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2081   11.3432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596   10.0158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6365    6.3670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802    4.6679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    5.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3734   14.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0016   15.0555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5215   13.6836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9568    2.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8920    1.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    1.9800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6979    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1271    0.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8624    1.6938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9135    3.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3882    4.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0145    4.9083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    9.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 19  1  0  0  0  0
  2 28  1  0  0  0  0
  3 22  1  0  0  0  0
  3 29  1  0  0  0  0
  4 24  1  0  0  0  0
  5 23  1  0  0  0  0
  5 30  1  0  0  0  0
  6 26  2  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  0  0  0  0
 11 10  1  1  0  0  0
 10 26  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 24  2  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006273-3D
FYIcenter.com

 54 56  0     1  0  0  0  0  0999 V2000
    5.5418   -0.3863    0.0013 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615   -1.7314   -1.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -1.3374   -1.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783   -1.5046   -0.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2848    0.0957    0.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.9653   -1.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962   -1.2622   -0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    0.0189    1.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445    0.7562   -0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    2.2155   -0.2796 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    1.6957    0.7678 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1442    1.8593    2.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    0.7153    2.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.2731    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    0.1665    1.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818   -0.7859    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741   -0.5677    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    0.0125    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899   -1.0681   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    0.3803    1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -2.0742    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621   -0.8511   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487   -0.1269    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459   -1.2716    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375   -2.3139   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    2.8062   -1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    3.2346   -2.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091   -0.9419   -2.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267   -2.2473   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8137    1.2756    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    2.3439    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252    2.7981    2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    1.9743    2.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329   -0.1069    3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    1.0674    3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816    2.1119   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    0.8427    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540    0.9451    2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943   -2.9217   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -3.3200   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    3.8069   -3.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021    2.3525   -2.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    3.8644   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -0.2375   -2.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -0.3985   -3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138   -1.6114   -3.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2661   -1.7161   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987   -2.9817   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175   -2.7864    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3590    2.1677    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8906    1.3022    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6467    1.2653   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7581   -0.7969   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    0.7391    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 19  1  0  0  0  0
  2 28  1  0  0  0  0
  3 22  1  0  0  0  0
  3 29  1  0  0  0  0
  4 24  1  0  0  0  0
  5 23  1  0  0  0  0
  5 30  1  0  0  0  0
  6 26  2  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 24  2  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-14, 254👍, 0💬