Molecule FYI-1012646

A

Molecule Summary:

ID: FYI-1012646
Names:
InChIKey: HBDSHCUSXQATPO-OIXOFKMYSA-N
SMILES: O=c2[nH]c1ccccc1c2=c4[nH]c3ccccc3c4=NO

Received at FYIcenter.com on: 2024-10-06

Molecule ID: FYI-1012646 Edit

Molecule Structure InChIKey: HBDSHCUSXQATPO-OIXOFKMYSA-N

Molecule Structure SMILES String: O=c2[nH]c1ccccc1c2=c4[nH]c3ccccc3c4=NO

Download SDF Download SVG Structure in 2D SDF:

FYI-1012646
FYIcenter.com

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.1306    5.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    5.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    4.8226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792    6.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425    7.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    8.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444    8.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9812    7.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5486    6.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    6.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    7.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    8.6061    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  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  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  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
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 11  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012646-3D
FYIcenter.com

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.4629    0.2958   -0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252   -0.0586   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    0.8375   -0.0611 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    0.1947   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353    0.8171   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    0.0046   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286   -1.3912   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625   -1.9970   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -1.1949   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4408   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -2.6380   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -3.9050   -0.1651 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -4.8929   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   -6.2634   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -7.0934   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -6.5461   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -5.1613   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -4.3505   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -2.8740   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -1.9584   -0.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -2.4332   -0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264    1.8348   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2263    1.8985   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2554    0.4514   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210   -2.0142   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8185   -3.0758   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641   -4.0773    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295   -6.6935   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -8.1740   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508   -7.2036   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -4.7505   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -1.5988   -0.0751 H   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
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
$$$$

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2024-10-14, 1126👍, 0💬