Molecule FYI-1006676

A

Molecule Summary:

ID: FYI-1006676
Names:
InChIKey: RSPIBLOKNDVEDE-UHFFFAOYSA-N
SMILES: COc3cc(O)c2c(=O)c1c(O)c(C/C=C(C)\\C)cc(O)c1oc2c3

Received at FYIcenter.com on: 2024-01-11

Molecule ID: FYI-1006676 Edit

Molecule Structure InChIKey: RSPIBLOKNDVEDE-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cc(O)c2c(=O)c1c(O)c(C/C=C(C)\C)cc(O)c1oc2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006676
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  2  0  0  0  0
 14 13  1  0  0  0  0
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 16  5  2  0  0  0  0
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 18 17  1  0  0  0  0
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 21 20  1  0  0  0  0
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 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 19  2  0  0  0  0
 25  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006676-3D
FYIcenter.com

 43 45  0     0  0  0  0  0  0999 V2000
   -1.4865   -1.5498   -0.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    1.3344    0.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712   -3.6909   -0.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651    2.2562    0.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    3.2004    0.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9428    0.0153   -0.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -0.0483    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -1.3173    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -1.0163    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    0.1085    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    0.8492    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    1.1190    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -0.4721   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840   -0.8836    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -2.4395    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -2.2880    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476    1.8943    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925   -0.7511   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909   -0.3725   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220    0.2892   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001    1.6093   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527    0.7315   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    1.6876    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683    1.0900   -1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3055   -1.3556   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7047   -3.1645    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9286    2.4163   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    2.0343    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -4.3396    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637    1.7475    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474    1.4113    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085    2.6883    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206    2.0764   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    1.1156   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120    0.3733   -2.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333    3.2792    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8581   -1.7901   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3915   -1.3887   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4 12  2  0  0  0  0
  5 17  1  0  0  0  0
  5 40  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 22  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 1917👍, 0💬