Molecule FYI-1005575

A

Molecule Summary:

ID: FYI-1005575
Names:
InChIKey: CPQNKUNPBBXNNN-UHFFFAOYSA-N
SMILES: Cc2cc(=O)oc3cc(N(C)c1ccccc1)c(C(=O)O)cc23

Received at FYIcenter.com on: 2023-11-06

Molecule ID: FYI-1005575 Edit

Molecule Structure InChIKey: CPQNKUNPBBXNNN-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2cc(=O)oc3cc(N(C)c1ccccc1)c(C(=O)O)cc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1005575
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    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 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    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  2  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  2  0  0  0  0
  9  4  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 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 22  6  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005575-3D
FYIcenter.com

 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.3832   -2.9680    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335   -1.4734   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402   -0.8879   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357    0.5715   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    1.0553   -0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831    1.3505   -0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    0.7667   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.6423   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    1.1644   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    2.1006    0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815    2.0430   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628    3.3226    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    3.3255    2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    4.4543    2.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    5.6186    2.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938    5.6671    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    4.5352    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872   -0.2431   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765   -0.9832   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -2.0223   -0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3384   -0.4575    0.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -1.1029   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -0.6134   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -3.4770    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -3.2921    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -3.3204   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -1.4650    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    2.7106   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.0369   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186    2.4002   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    2.6577   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034    2.4253    2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1927    4.4122    3.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611    6.4814    3.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360    6.5826    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    4.6320   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723    0.3893    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -2.1779   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-13, 1249👍, 0💬