Molecule FYI-1003272

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A

Molecule Summary:

ID: FYI-1003272
Names:
InChIKey: WTZHSMGCXFMKOE-UHFFFAOYSA-N
SMILES: COc3ccc(OC)c(c2cnc(c1ccccc1)o2)c3

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

Molecule ID: FYI-1003272 Edit

Molecule Structure InChIKey: WTZHSMGCXFMKOE-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(OC)c(c2cnc(c1ccccc1)o2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003272
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.9079    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2079    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079    3.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7308    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527    6.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    7.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1613    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9842    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3766    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9460    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1231    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931    7.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8245    7.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3002    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
  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
  8 18  1  0  0  0  0
 11 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003272-3D
FYIcenter.com

 36 38  0     0  0  0  0  0  0999 V2000
    0.6870    0.0213   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379    2.3989   -0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -3.0556    0.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    2.0044    0.7330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    0.2427    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    0.8123    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7691    1.0481   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -1.1363    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632    0.8059    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969   -1.7099    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    0.1985    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267    0.4744   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    2.0147    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906   -0.9047   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    0.9132    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188   -1.1031   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601    0.3264    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -1.6900   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315   -0.9752   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    3.1336   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -3.8197    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677   -1.7286    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229    1.0322   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    2.8807    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723   -1.3471   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    1.9289    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -1.6922   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3717    0.8827    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170   -2.7034   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4985   -1.4321   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    4.1880   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097    2.8519   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694    3.0626    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -4.8681    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   -3.7562   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009   -3.5502    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
$$$$

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2023-06-12, 1644👍, 0💬