Molecule FYI-1002228

A

Molecule Summary:

ID: FYI-1002228
Names:
InChIKey: SQHQSJTXZGDBSC-UHFFFAOYSA-N
SMILES: COc2cccc(C=CC(=O)Nc1nnn(CCC=O)n1)c2

Received at FYIcenter.com on: 2023-02-05

Molecule ID: FYI-1002228 Edit

Molecule Structure InChIKey: SQHQSJTXZGDBSC-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2cccc(C=CC(=O)Nc1nnn(CCC=O)n1)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002228
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.3306    4.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    3.2236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5835    3.9236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624    3.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924    5.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0088    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2877    1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4341    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   10.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   11.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   12.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   11.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   13.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   12.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   13.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   12.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.9263    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
  4  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 11 13  2  0  0  0  0
 14 12  2  3  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 15 17  1  0  0  0  0
 18 16  1  0  0  0  0
 17 19  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002228-3D
FYIcenter.com

 37 38  0  0  0  0  0  0  0  0999 V2000
    2.4281   -4.9960    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483   -4.5310    0.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839   -3.2430    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -2.3252    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345   -1.0402    1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527   -0.6770    2.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5027   -1.5959    2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778   -1.1688    2.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8868   -1.9508    2.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2068   -1.3144    3.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3266   -0.0948    3.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2103   -2.2008    3.4227 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -1.7816    3.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8431   -0.4703    3.8909 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1522   -0.4388    4.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5401   -1.7168    3.9793 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9506   -2.0473    3.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6969   -1.6023    5.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1711   -1.8876    5.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7113   -2.4050    4.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5421   -2.6158    3.7919 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031   -2.8674    1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869   -6.0722    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133   -4.5183   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -4.8530    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165   -2.5716    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319   -0.3204    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    0.3313    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0531   -0.0985    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706   -3.0109    2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0856   -3.2003    3.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3513   -1.5444    3.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0471   -3.1268    3.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3091   -2.1154    6.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5911   -0.5236    5.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7652   -1.5916    5.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952   -3.5881    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  3  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
$$$$

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2023-02-28, 411👍, 0💬