Molecule FYI-1003273

A

Molecule Summary:

ID: FYI-1003273
Names:
InChIKey: MZLLRFGFIKRZKF-UHFFFAOYSA-N
SMILES: CC(=O)Oc3ccc(OC(C)=O)c(c2cnc(c1ccccc1)o2)c3

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

Molecule ID: FYI-1003273 Edit

Molecule Structure InChIKey: MZLLRFGFIKRZKF-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)Oc3ccc(OC(C)=O)c(c2cnc(c1ccccc1)o2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003273
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.9483    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3809    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2483    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5483    3.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7712    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931    6.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    7.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2017    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4170    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9864    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1635    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    7.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628    8.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9512    9.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    8.2872    0.0000 C   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
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  6 12  1  0  0  0  0
  6  8  2  0  0  0  0
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  7 17  1  0  0  0  0
  7 13  2  0  0  0  0
  8 18  1  0  0  0  0
 11 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003273-3D
FYIcenter.com

 40 42  0     0  0  0  0  0  0999 V2000
    1.2328    0.2936    0.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119   -1.9783    0.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360    0.9338    0.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -2.4007   -1.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523    0.4711   -1.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    2.0858   -1.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    0.1290    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    0.8029   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265   -1.2395    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164    0.8595    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657    1.1160   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850    0.2214    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    0.7950    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950   -1.8776    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342    1.8900   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -1.1471    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725    1.5731   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8211   -0.2937    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8964    1.2624   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451   -0.6043    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1827    0.1737    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   -2.5308   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4233    0.9911   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -3.3210   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6632    1.7944    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427    1.9284    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946   -2.9432    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3810   -1.6503    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0408   -0.9237    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7046    1.8680   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3686   -1.4520    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135   -0.0682    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -2.6507   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -3.8230   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527   -4.0820   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2472    1.3252    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
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  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  2  0  0  0  0
  5 23  2  0  0  0  0
  6 11  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
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 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 729👍, 0💬