Molecule FYI-1005948

A

Molecule Summary:

ID: FYI-1005948
Names:
InChIKey: HZWASVSXXPNASM-UHFFFAOYSA-N
SMILES: COc3c(O)c(C/C=C(C)\\C)c2oc1c(C/C=C(C)\\C)c(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-1005948 Edit

Molecule Structure InChIKey: HZWASVSXXPNASM-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3c(O)c(C/C=C(C)\C)c2oc1c(C/C=C(C)\C)c(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-1005948
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
 31 14  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 32  1  0  0  0  0
 34 12  1  0  0  0  0
 35 34  2  0  0  0  0
 35  3  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005948-3D
FYIcenter.com

 82 84  0  0  0  0  0  0  0  0999 V2000
    1.7565    0.1010    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    0.3753   -0.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052   -0.7055   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -0.8340   -2.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    0.1021   -2.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849   -1.8255   -3.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.9180   -4.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -2.7260   -4.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689   -3.4555   -5.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567   -3.6775   -7.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   -4.1257   -6.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -2.6855   -2.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377   -3.6213   -3.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702   -4.4077   -2.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6096   -5.2761   -3.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499   -5.2347   -5.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442   -6.2752   -5.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -7.0030   -6.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -6.9220   -7.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -7.9648   -6.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6227   -6.1420   -3.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414   -7.0448   -4.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729   -6.1085   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2181   -7.0008   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7664   -8.3041   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3765   -9.0047    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532   -8.6138    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8102  -10.3329    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4523   -5.2038   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -5.0783    0.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950   -4.3763   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950   -3.4715   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259   -3.5236    0.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789   -2.5369   -1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888   -1.5270   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656   -1.2830    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -2.1995    2.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -2.1497    3.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457   -1.1553    4.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764   -3.1407    4.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057    1.0632    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   -0.4462    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -0.4270    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696    0.7975   -2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -2.2861   -5.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -0.9010   -4.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -2.6321   -4.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431   -3.2234   -6.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895   -3.2533   -7.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -4.7496   -7.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -3.9162   -5.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -5.2120   -6.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891   -3.7656   -6.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1789   -5.3170   -5.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527   -4.2474   -5.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -6.4115   -4.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0244   -6.2099   -7.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -6.6134   -8.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6800   -7.9022   -7.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -7.9839   -6.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688   -8.9807   -7.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -7.6760   -7.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7570   -7.1258   -4.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8495   -6.4281   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8666   -7.2308   -2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695   -8.7275   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574   -7.6608    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209   -9.3800    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4793   -8.5300    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8956  -10.6014    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5847  -10.3130    1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5414  -11.1307    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3466   -5.8901    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851   -0.2347    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576   -1.3561    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689   -2.9773    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258   -0.4506    3.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398   -1.6746    4.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565   -0.5704    4.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -3.8608    3.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -2.6226    5.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -3.7081    5.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 35  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  2  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 18  2  0  0  0  0
 17 56  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 63  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  2  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  2  0  0  0  0
 25 66  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 73  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 38  2  0  0  0  0
 37 76  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-29, 830👍, 0💬