Molecule FYI-1004315

A

Molecule Summary:

ID: FYI-1004315
Names:
InChIKey: WEPBGSIAWZTEJR-UHFFFAOYSA-M
SMILES: COc3c(c1ccc([O-])c(O)c1)oc2cc(O)cc(O)c2c3=O

Received at FYIcenter.com on: 2023-08-29

Molecule ID: FYI-1004315 Edit

Molecule Structure InChIKey: WEPBGSIAWZTEJR-UHFFFAOYSA-M

Molecule Structure SMILES String: COc3c(c1ccc([O-])c(O)c1)oc2cc(O)cc(O)c2c3=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004315
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    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
    6.0621    2.1000    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
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3001    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  1  7  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 12 15  2  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004315-3D
FYIcenter.com

 34 36  0     0  0  0  0  0  0999 V2000
   -0.3469   -0.9477    0.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802    2.5902    0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4573    1.6040   -0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    2.7251   -0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5567   -3.1390    0.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179   -1.8130   -1.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650   -0.7416    0.4490 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3706    0.3848    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089    0.2140    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -0.8402    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    1.4560    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735    1.6209    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -0.0430    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656    0.4334   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -2.0268    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970   -0.7549   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8385   -1.9826    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795   -0.8117   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    0.4828    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8516   -1.0544   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811    0.2397    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -0.5288    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071    2.9331   -1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348   -2.9845    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5829   -0.7187   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -1.2233   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    1.0778    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    0.6609    2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    2.3592   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177    3.8408   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    3.1487   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    2.1483   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5037   -2.9230    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3696   -1.8906   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  2  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6 20  1  0  0  0  0
  6 34  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-07, 2639👍, 0💬