Molecule FYI-1003730

A

Molecule Summary:

ID: FYI-1003730
Names:
InChIKey: XIQHEONRLVFRJJ-UHFFFAOYSA-N
SMILES: COc5c(NC(=O)Nc3ccc2[nH]c(c1ccccc1)nc2c3)ccc4OC(C)(C)C=Cc45

Received at FYIcenter.com on: 2023-07-24

Molecule ID: FYI-1003730 Edit

Molecule Structure InChIKey: XIQHEONRLVFRJJ-UHFFFAOYSA-N

Molecule Structure SMILES String: COc5c(NC(=O)Nc3ccc2[nH]c(c1ccccc1)nc2c3)ccc4OC(C)(C)C=Cc45

Download SDF Download SVG Structure in 2D SDF:

FYI-1003730
FYIcenter.com

 33 37  0  0  0  0  0  0  0  0999 V2000
    8.6746    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5243    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5243    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8558    0.7798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6788    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0788    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7788    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1788    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8788    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1788    3.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7788    3.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8558    3.0450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16  9  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18 17  2  0  0  0  0
 18  4  1  0  0  0  0
 19  2  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 27  1  0  0  0  0
 31 24  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 33 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003730-3D
FYIcenter.com

 57 61  0  0  0  0  0  0  0  0999 V2000
    5.8585   -0.0514   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7237   -0.9175   -0.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422   -1.2041    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -0.3028    1.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    1.0235    1.8082 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353    1.6305    2.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6748    2.8222    2.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304    0.7893    3.4441 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591    1.2682    4.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    2.4035    5.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622    2.9264    5.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1942    2.2779    5.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    2.5348    6.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2984    1.5649    6.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    1.4793    6.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9663    1.9090    7.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2475    1.7294    8.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414    1.1301    7.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9605    0.7247    6.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6769    0.8972    5.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7370    0.7326    5.1956 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4312    1.1419    5.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3876    0.5940    4.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -0.6790    3.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993   -1.9453    3.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -2.8538    2.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -4.0816    2.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -5.1872    1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -5.7739    2.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8092   -6.2153    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520   -4.8075    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699   -3.5431   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195   -2.5033    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4200   -0.2212   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354   -0.2422    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    0.9989   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    1.5580    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486   -0.1499    3.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755    2.8891    5.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7918    3.8026    6.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5898    3.3071    7.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2040    2.3470    8.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4619    2.0368    9.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2311    0.9684    8.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7347    0.2565    5.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4642    0.5597    4.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762   -0.2883    3.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    0.0346    3.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -2.2255    4.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -6.0155    3.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -5.0481    2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334   -6.6796    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -6.4710    2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -7.1411    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -5.8059    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -5.5961   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925   -3.2813   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  2  0  0  0  0
  4  5  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  2  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 32  2  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 848👍, 0💬