Molecule FYI-1006390

A

Molecule Summary:

ID: FYI-1006390
Names:
InChIKey: JHBBDTLCCBBULO-UHFFFAOYSA-N
SMILES: Cc2cc1c(NC(=O)CC(C)(C)CC(=O)O)cccc1nn2

Received at FYIcenter.com on: 2023-12-13

Molecule ID: FYI-1006390 Edit

Molecule Structure InChIKey: JHBBDTLCCBBULO-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2cc1c(NC(=O)CC(C)(C)CC(=O)O)cccc1nn2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006390
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 N   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17  5  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20  4  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006390-3D
FYIcenter.com

 41 42  0     0  0  0  0  0  0999 V2000
   -1.6180   -1.8203   -0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9654    0.2113    0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6153   -1.5881    0.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -0.3094   -0.8306 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6284   -0.0554    0.5501 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106    1.3113    0.4822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204    1.1845   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531    0.1462   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6167    0.5279    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932    2.0943    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173    2.0835   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.7861   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7570   -0.4041    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -0.9104   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -0.1404   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424   -2.2937   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -0.7747    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257    1.2529   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198   -2.9250    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -2.1654    0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797    1.9364    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    3.4247    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    0.6655   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -0.4831   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0061    1.2973    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014   -0.0468    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    2.9028    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    2.5587   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837    1.5403    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154    1.4953   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852    2.8140   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150    2.6408   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599    0.6428   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987   -2.9200   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    1.8239   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6934   -0.4040    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648   -4.0089    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632   -2.6806    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4975    3.8087    0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864    3.7721   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    3.8477    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  1  0  0  0  0
  2 36  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$

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2023-12-29, 1609👍, 0💬