Molecule FYI-1001422

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A

Molecule Summary:

ID: FYI-1001422
SMILES: CC(=O)N3N=C(c2cc1ccccc1oc2=O)C[C@@H]3c4cccc(O)c4

Received at FYIcenter.com on: 2022-07-23

Molecule ID: FYI-1001422 Edit

Molecule Structure SMILES String: CC(=O)N3N=C(c2cc1ccccc1oc2=O)C[C@@H]3c4cccc(O)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1001422
FYIcenter.com

 26 29  0  0  1  0  0  0  0  0999 V2000
   10.7794    4.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5669    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5669    6.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545    4.6353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0756    5.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388    4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465    4.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    5.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    7.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    4.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    3.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    1.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    2.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2082    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2486    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9576    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9979    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3294    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6204    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9519    2.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5801    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18  6  1  0  0  0  0
 19 18  1  0  0  0  0
 19  4  1  0  0  0  0
 19 20  1  1  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 26 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001422-3D
FYIcenter.com

 42 45  0  0  1  0  0  0  0  0999 V2000
    3.2879   -1.3267    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -0.0979   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    0.4056    0.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    0.4065   -1.2301 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505   -0.2742   -1.7871 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    0.3808   -2.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8956   -0.0652   -3.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892   -1.3895   -3.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0844   -1.9118   -4.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245   -3.2785   -4.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2718   -3.7219   -5.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9823   -2.8043   -6.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7525   -1.4407   -6.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8075   -1.0150   -5.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6089    0.3687   -5.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.8939   -4.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566    2.1090   -4.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139    1.6306   -3.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999    1.5900   -1.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0141    2.8592   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    3.2538   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    4.4067    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    5.1812    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    4.7995   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    5.5279   -0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    3.6552   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.7228    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290   -1.0633    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -2.1059   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072   -2.1066   -3.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7813   -4.0112   -4.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4560   -4.7872   -6.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144   -3.1539   -7.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988   -0.7169   -7.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341    1.5560   -4.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506    2.5172   -3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    1.4067   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666    2.6545   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401    4.6926    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951    6.0675    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308    6.2417    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    3.3785   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  6  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-10-01, 1505👍, 0💬