Molecule FYI-1008991

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Molecule Summary:

ID: FYI-1008991
Names:
InChIKey: WSSGWGYTZWDICO-UHFFFAOYSA-N
SMILES: Cc3oc2ncnc(Nc1ccccc1Cl)c2c3C(=O)O

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1008991 Edit

Molecule Structure InChIKey: WSSGWGYTZWDICO-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3oc2ncnc(Nc1ccccc1Cl)c2c3C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1008991
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.6407    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    6.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    7.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    2.5390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    1.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    3.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1859    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    0.7493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  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  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
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  2  0  0  0  0
 21  8  1  0  0  0  0
 21  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008991-3D
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.8904   -0.2191    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    0.0601    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581   -1.0286    0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390   -0.5802    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940   -1.4034    0.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448   -0.7271   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8062    0.6066   -0.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162    1.4080   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442    2.8092   -0.1489 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9636    3.5134   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6222    3.0580   -1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6661    3.7913   -2.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0593    5.0006   -1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    5.4831   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3567    4.7512   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5600    5.3884    1.2687 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4538    0.8059   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877    1.2295   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054    2.5579   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913    2.8103    0.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658    3.5205   -0.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -1.2961    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228    0.2127   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138    0.2077    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5533   -1.3207   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775    3.2117    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3240    2.1250   -2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1672    3.4162   -3.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8721    5.5704   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7096    6.4311   -0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302    3.2154   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
$$$$

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2024-05-05, 1827👍, 0💬