Molecule FYI-1005011

A

Molecule Summary:

ID: FYI-1005011
Names:
InChIKey: DJOOWPFPFFJPPJ-UHFFFAOYSA-N
SMILES: CC(=O)Nc3cc(c1ccccc1)nc4=C(c2ccccc2)C=NCn34

Received at FYIcenter.com on: 2023-10-09

Molecule ID: FYI-1005011 Edit

Molecule Structure InChIKey: DJOOWPFPFFJPPJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)Nc3cc(c1ccccc1)nc4=C(c2ccccc2)C=NCn34

Download SDF Download SVG Structure in 2D SDF:

FYI-1005011
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.4503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337    4.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    4.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970    6.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    6.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    7.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    6.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019    5.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439    4.8074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712    8.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    9.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   10.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8026    9.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    5.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7498    4.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2439    6.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  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  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  8  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 24  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005011-3D
FYIcenter.com

 44 47  0  0  0  0  0  0  0  0999 V2000
    5.9025    2.6349    3.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8953    1.9295    2.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440    1.5043    3.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3223    1.7949    1.3733 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155    1.2391    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699    1.2244    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    0.6645   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    0.6038   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    0.7203   -1.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757    0.5724   -1.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202    0.3010   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808    0.1838    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    0.3317    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.2288   -1.8840 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    0.1732   -1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860   -0.5003   -2.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -1.0914   -4.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692   -0.3303   -5.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398   -0.8939   -6.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108   -2.2199   -6.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983   -2.9799   -5.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -2.4176   -3.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5394   -0.7297   -2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495   -0.2099   -1.8958 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250    0.7211   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680    0.7180   -0.8198 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607    2.8228    4.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767    3.5947    3.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7907    2.0099    3.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961    2.0015    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941    1.6611    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    0.9085   -2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489    0.6512   -2.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986    0.1656   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -0.0447    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638    0.1905    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    0.7062   -5.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -0.2979   -7.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258   -2.6589   -7.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -4.0093   -5.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576   -3.0181   -3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591   -1.4509   -3.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477    1.7349   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768    0.5001    0.0168 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 30  1  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-23, 2272👍, 0💬