Molecule FYI-1003270

A

Molecule Summary:

ID: FYI-1003270
Names:
InChIKey: GQVMTYCDJFFDMB-UHFFFAOYSA-N
SMILES: CC(=O)Oc3ccc(OC(C)=O)c(c2ncc(c1ccccc1OC(C)=O)o2)c3

Received at FYIcenter.com on: 2023-05-31

Molecule ID: FYI-1003270 Edit

Molecule Structure InChIKey: GQVMTYCDJFFDMB-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)Oc3ccc(OC(C)=O)c(c2ncc(c1ccccc1OC(C)=O)o2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003270
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.8271    6.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597    7.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1271    8.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    7.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271    6.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    8.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    9.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    9.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    7.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    7.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    3.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9034    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2958    2.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652    4.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0423    5.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6117    6.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3339    1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123   10.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040    6.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484   11.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   12.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490   11.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5734    7.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8269    5.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186    2.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 13  2  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
  8 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003270-3D
FYIcenter.com

 46 48  0     0  0  0  0  0  0999 V2000
   -0.7742   -0.1137    0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458   -2.8476    0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105    1.3222   -0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    2.4690    1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   -2.3688   -1.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276   -0.2378   -2.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    2.8662   -1.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933   -2.2205    1.3832 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299   -0.6228    0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -0.7618    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -1.0532    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580   -0.0014    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -1.5287    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    0.7206    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    1.0145   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526   -2.0397    1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    1.1581    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421   -1.0912    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904   -0.2943    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    0.2522    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791    1.7376   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4672    0.4287    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5115    1.4447    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974   -3.1608   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278    0.6029   -2.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725    3.2606   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079   -4.6277   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    1.0114   -2.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    4.6815    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    1.4441    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317   -2.8353    1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250   -1.7910    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2798   -1.0787    2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    0.5862    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215    2.5311   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3488    0.2016    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4277    2.0079    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950   -5.2027   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   -4.8634   -2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631   -4.8894   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457    2.0779   -3.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    0.4503   -3.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910    0.7852   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    5.0762    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    4.7295    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    5.2894   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 26  2  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 21  2  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 415👍, 0💬