Molecule FYI-1003194

A

Molecule Summary:

ID: FYI-1003194
Names:
InChIKey: YBHILYKTIRIUTE-UHFFFAOYSA-N
SMILES: COc5ccc4cc3c2cc1OCOc1cc2CC[n+]3cc4c5OC

Received at FYIcenter.com on: 2023-05-22

Molecule ID: FYI-1003194 Edit

Molecule Structure InChIKey: YBHILYKTIRIUTE-UHFFFAOYSA-N

Molecule Structure SMILES String: COc5ccc4cc3c2cc1OCOc1cc2CC[n+]3cc4c5OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1003194
FYIcenter.com

 25 29  0  0  0  0  0  0  0  0999 V2000
   11.9523    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7398    6.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5274    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    5.7158    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6777    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5274    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    0.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    7.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    8.5157    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  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  3  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  2  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 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20  7  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 15  1  0  0  0  0
 24  4  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003194-3D
FYIcenter.com

 43 47  0     0  0  0  0  0  0999 V2000
   -6.1547    0.0362   -0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -2.0625    0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801    1.4610    0.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974   -0.7744   -0.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959    1.2172    0.2729 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6730    2.4499    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    2.5374   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    0.0317    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986    1.2841   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123    0.0533    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    1.2972    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405   -1.1117   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.1867    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -1.0458   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000    1.3436   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818   -1.1157    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012    0.1699   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603   -1.0251    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    0.2729    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371   -2.1742   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -0.8549   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2944   -1.3820    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288   -2.0777   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717    2.2905   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476   -1.0075    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    3.3241    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    2.3849    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    2.6327   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732    3.4223   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    2.2760    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390   -2.0626   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162    2.2839   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -2.0847    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -3.1393   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8304   -1.8184   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8875   -1.5397    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302   -2.9613   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023    3.2253   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    2.5247   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027    1.8058   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449   -2.0234    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218   -0.2772    1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5251   -0.8976    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  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

2023-06-12, 1525👍, 0💬