Molecule FYI-1002264

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A

Molecule Summary:

ID: FYI-1002264
Names:
InChIKey: ZOUSUTCLBMVCFJ-UHFFFAOYSA-N
SMILES: NCCc2c[nH]c3c(Br)c1sccc1c(O)c23

Received at FYIcenter.com on: 2023-02-15

Molecule ID: FYI-1002264 Edit

Molecule Structure InChIKey: ZOUSUTCLBMVCFJ-UHFFFAOYSA-N

Molecule Structure SMILES String: NCCc2c[nH]c3c(Br)c1sccc1c(O)c23

Download SDF Download SVG Structure in 2D SDF:

FYI-1002264
FYIcenter.com

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.9551    6.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427    6.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301    6.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177    6.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388    6.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    5.5461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    4.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    4.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775    3.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    0.5694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7111    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  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
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  2  0  0  0  0
 16  7  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002264-3D
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.0114    0.4414    0.1119 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    0.1990    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    0.1184   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553   -0.1677   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849    0.7536   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690    0.0703   -1.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369   -1.2876   -1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3068   -2.3725   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1837   -2.0441   -1.3654 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.7926   -3.6806   -1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480   -5.1849   -1.3623 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2178   -6.1031   -1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979   -5.3051   -1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4079   -3.8988   -1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550   -2.7749   -1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -2.9337   -1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589   -1.4668   -1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    0.4883    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -0.3666   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -0.7285    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    1.0091    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793    1.0523   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -0.6636   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    1.8361   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5885    0.4914   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546   -7.1821   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999   -5.7189   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   -3.8794   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
$$$$

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2023-03-17, 2846👍, 0💬