Molecule FYI-1007183

A

Molecule Summary:

ID: FYI-1007183
Names:
InChIKey: NGSALFBYINTWBV-DHZHZOJOSA-O
SMILES: CC(=O)[OH+]c2cc(/C=C/c1ccc(Br)cc1)nc3ccccc23

Received at FYIcenter.com on: 2024-02-06

Molecule ID: FYI-1007183 Edit

Molecule Structure InChIKey: NGSALFBYINTWBV-DHZHZOJOSA-O

Molecule Structure SMILES String: CC(=O)[OH+]c2cc(/C=C/c1ccc(Br)cc1)nc3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1007183
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    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
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.3000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.4247    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7001    0.0000 C   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
   10.9119    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
    9.6996    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 Br  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 17 18  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007183-3D
FYIcenter.com

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.0669   -0.9927    1.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470   -1.1504    1.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -1.8789    2.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745   -0.3778    1.1205 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.6576   -0.3938    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651   -1.5586    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446   -1.5456    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4881   -2.7406    1.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8282   -2.8202    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5783   -4.0188    2.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0843   -5.3180    2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8443   -6.4330    2.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1124   -6.2561    3.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1427   -7.7642    3.4944 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.6272   -4.9755    3.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8630   -3.8617    2.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373   -0.4585    1.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    0.6514    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5699    1.7335    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049    2.9442   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266    3.0843   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    2.0108    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830    0.7626    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637   -1.7740    2.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -1.1219    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -0.0160    2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    0.4078    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706   -2.4882    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8863   -3.5890    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4331   -1.9584    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097   -5.4872    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -7.4307    2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6205   -4.8320    3.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2845   -2.8690    2.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6547    1.6341    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6478    3.7720   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875    4.0346   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510    2.2028    0.2519 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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  2  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 17  1  0  0  0  0
  8  9  2  0  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  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  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
$$$$

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2024-02-18, 1554👍, 0💬