Molecule FYI-1002582

A

Molecule Summary:

ID: FYI-1002582
Names:
InChIKey: APQWRDMZBKVIOI-UHFFFAOYSA-N
SMILES: O=C(Nc2c(C(=O)Nc1cccc(F)c1)oc3ccccc23)c4ccco4

Received at FYIcenter.com on: 2023-04-10

Molecule ID: FYI-1002582 Edit

Molecule Structure InChIKey: APQWRDMZBKVIOI-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc2c(C(=O)Nc1cccc(F)c1)oc3ccccc23)c4ccco4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002582
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
    5.4953   10.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8647   11.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8015    9.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3689    8.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994    8.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    9.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1321    6.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0689    7.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    5.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7547    4.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3828    4.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6738    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245    0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2560    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2964    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0054    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6278    0.5043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    6.2839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    6.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    6.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    4.8916    0.0000 O   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
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 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20  7  1  0  0  0  0
 21 20  1  0  0  0  0
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 23 21  1  0  0  0  0
 24 23  2  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
 27 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002582-3D
FYIcenter.com

 40 43  0     0  0  0  0  0  0999 V2000
   -5.4168    2.8935    0.0485 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -2.3602    0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331    1.0487    0.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    3.1666    0.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    0.3722   -0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    0.5834    0.1996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -0.8755   -0.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885   -1.9190    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783   -0.6895    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199   -2.9148    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -1.0127    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409   -2.2999    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -4.2793    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -0.2023    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -3.6653    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -4.6353    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213    1.0367   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662   -0.3420   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    2.4838   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470    1.0366    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636   -1.1944   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617    3.2015   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368    1.5676   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1533   -0.6635   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3399    0.7175   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687    4.5096   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    4.4359    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497   -1.5872    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    1.3018    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193   -5.0256   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976   -3.9741    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282   -5.6872    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -1.8919   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    1.7623    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320   -2.2722   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465    2.8723   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0123   -1.3252   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3440    1.1311   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    5.3953   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007    5.1581    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  2  0  0  0  0
 21 35  1  0  0  0  0
 22 26  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
$$$$

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2023-04-17, 727👍, 0💬