Molecule FYI-1004314

A

Molecule Summary:

ID: FYI-1004314
Names:
InChIKey: IZQSVPBOUDKVDZ-UHFFFAOYSA-M
SMILES: COc3cc(c2oc1cc(O)cc(O)c1c(=O)c2[O-])ccc3O

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

Molecule ID: FYI-1004314 Edit

Molecule Structure InChIKey: IZQSVPBOUDKVDZ-UHFFFAOYSA-M

Molecule Structure SMILES String: COc3cc(c2oc1cc(O)cc(O)c1c(=O)c2[O-])ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004314
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
    7.2745    1.4000    0.0000 O   0  5  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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    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
    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  0  0  0  0  0  0  0  0  0  0  0
    9.6993    8.4000    0.0000 C   0  0  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
  8 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 12 16  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004314-3D
FYIcenter.com

 34 36  0     0  0  0  0  0  0999 V2000
    0.4824    0.7976   -0.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067   -1.6353    0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318    0.6233    1.6154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -2.7883    0.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691   -2.7450   -0.0237 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6329    3.0875   -0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488    0.6262   -0.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -0.4726    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500   -0.3725   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    0.7289   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932   -0.1110   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271   -1.7206    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -1.6311   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -0.4871    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    1.9289   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    0.1368    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -0.1106   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    1.9193   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    0.7120    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580    0.3852    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172    0.1374   -1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4191    0.3854   -0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813    0.6054    2.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    2.8667   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    0.1255    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -0.3008   -2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903    0.7069    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412    0.1349   -2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174   -2.4043    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095    3.8221   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9576    0.5863   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704   -0.3837    3.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305    1.3989    2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454    0.8143    3.6407 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 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 30  1  0  0  0  0
  7 22  1  0  0  0  0
  7 31  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  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 17 21  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  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 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-07, 1452👍, 0💬