Molecule FYI-1005949

A

Molecule Summary:

ID: FYI-1005949
Names:
InChIKey: GNRIZKKCNOBBMO-UHFFFAOYSA-N
SMILES: COc3c(O)cc2oc1cc(O)c(C/C=C(C)\\C)c(O)c1c(=O)c2c3C/C=C(C)\\C

Received at FYIcenter.com on: 2023-11-23

Molecule ID: FYI-1005949 Edit

Molecule Structure InChIKey: GNRIZKKCNOBBMO-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3c(O)cc2oc1cc(O)c(C/C=C(C)\C)c(O)c1c(=O)c2c3C/C=C(C)\C

Download SDF Download SVG Structure in 2D SDF:

FYI-1005949
FYIcenter.com

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    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    9.8000    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   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 21  9  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
 24  7  1  0  0  0  0
 25 24  2  0  0  0  0
 25  3  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005949-3D
FYIcenter.com

 56 58  0     0  0  0  0  0  0999 V2000
    0.2186   -2.4669    0.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3037   -0.3112    0.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726    1.5727   -1.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    1.4023   -0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875   -2.3286   -0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   -2.9070    0.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568   -0.5607   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462   -0.0258   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -0.4067   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538   -1.8733    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    0.2471   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -1.7283    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -0.3645   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    0.2804   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    1.3745   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -0.8147    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492   -2.6581    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210   -2.3684    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902   -1.6863   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855    0.3583   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -2.1284    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    2.3639    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974    1.0842    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561    3.6611    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065    0.8864    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688    4.5949    1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031    4.2936   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280   -0.9788   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8560    1.6498    1.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2375   -0.1617    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410    1.4172   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293    1.6526   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -3.6818    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752   -3.3987    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    1.1147   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -0.3138   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    1.9786    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729    1.8668    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664    1.9151   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173   -1.6953   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712   -3.7842    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884    4.0853    2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    5.4266    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671    5.0000    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    3.7248   -1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.4417   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    5.2746   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299   -1.4956   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342   -1.6813   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981   -0.2252   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0942    0.9668    2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7659    2.1875    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    2.3851    2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2574    0.2391    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2524   -1.0335    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0174   -0.4975   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 39  1  0  0  0  0
  4 11  2  0  0  0  0
  5 19  1  0  0  0  0
  5 40  1  0  0  0  0
  6 21  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-29, 321👍, 0💬